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_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 [5.429391741752625] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.28817523 0. 0. ] [ 0. 16.28817523 0. ] [ 0. 0. 16.28817523]] Unrelaxed Cell Vector: [16.288175225257877, 0.0, 16.288175225257877, 0.0, 0.0, 16.288175225257877] Unrelaxed Cell Energy: -998.8591139980406 Energy of Unrelaxed Cell With Vacancy: -998.8591139980406 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:43 -991.074203* 0.2110 FIRE: 1 16:19:43 -991.080235* 0.1749 FIRE: 2 16:19:43 -991.087604* 0.1098 FIRE: 3 16:19:43 -991.091101* 0.0577 FIRE: 4 16:19:43 -991.090135* 0.0918 FIRE: 5 16:19:43 -991.090517* 0.0857 FIRE: 6 16:19:43 -991.091182* 0.0738 FIRE: 7 16:19:43 -991.091963* 0.0571 FIRE: 8 16:19:43 -991.092669* 0.0367 FIRE: 9 16:19:43 -991.093142* 0.0220 FIRE: 10 16:19:43 -991.093315* 0.0200 FIRE: 11 16:19:43 -991.093261* 0.0258 FIRE: 12 16:19:43 -991.093272* 0.0254 FIRE: 13 16:19:43 -991.093295* 0.0244 FIRE: 14 16:19:43 -991.093327* 0.0231 FIRE: 15 16:19:43 -991.093367* 0.0216 FIRE: 16 16:19:43 -991.093412* 0.0202 FIRE: 17 16:19:43 -991.093460* 0.0186 FIRE: 18 16:19:43 -991.093507* 0.0168 FIRE: 19 16:19:43 -991.093555* 0.0146 FIRE: 20 16:19:43 -991.093602* 0.0120 FIRE: 21 16:19:43 -991.093644* 0.0091 FIRE: 22 16:19:43 -991.093676* 0.0087 FIRE: 23 16:19:43 -991.093701* 0.0109 FIRE: 24 16:19:43 -991.093724* 0.0124 FIRE: 25 16:19:43 -991.093753* 0.0127 FIRE: 26 16:19:43 -991.093793* 0.0116 FIRE: 27 16:19:43 -991.093844* 0.0097 FIRE: 28 16:19:43 -991.093896* 0.0061 FIRE: 29 16:19:43 -991.093929* 0.0036 FIRE: 30 16:19:43 -991.093933* 0.0052 FIRE: 31 16:19:43 -991.093935* 0.0050 FIRE: 32 16:19:43 -991.093938* 0.0045 FIRE: 33 16:19:43 -991.093942* 0.0038 FIRE: 34 16:19:43 -991.093947* 0.0030 FIRE: 35 16:19:43 -991.093951* 0.0020 FIRE: 36 16:19:43 -991.093954* 0.0019 FIRE: 37 16:19:43 -991.093956* 0.0022 FIRE: 38 16:19:43 -991.093957* 0.0024 FIRE: 39 16:19:43 -991.093958* 0.0025 FIRE: 40 16:19:43 -991.093959* 0.0023 FIRE: 41 16:19:43 -991.093961* 0.0024 FIRE: 42 16:19:43 -991.093964* 0.0020 FIRE: 43 16:19:43 -991.093966* 0.0012 FIRE: 44 16:19:43 -991.093967* 0.0010 FIRE: 45 16:19:43 -991.093967* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140432 Iterations: 483 Function evaluations: 848 Current VFE: 3.1404324575659075 Energy of Supercell: -998.8591139980406 Unrelaxed Cell Volume: 4321.3286625999535 Current Relaxed Cell Volume: 4319.05550290534 Current Relaxation Volume: 2.2731596946132413 Current Cell: [[ 1.62853188e+01 0.00000000e+00 0.00000000e+00] [ 1.31108589e-07 1.62853187e+01 0.00000000e+00] [ 1.77914629e-07 -2.23982660e-08 1.62853186e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:44 -991.094334* 0.0037 FIRE: 1 16:19:44 -991.094335* 0.0035 FIRE: 2 16:19:44 -991.094336* 0.0030 FIRE: 3 16:19:44 -991.094337* 0.0024 FIRE: 4 16:19:44 -991.094339* 0.0017 FIRE: 5 16:19:44 -991.094340* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140426 Iterations: 155 Function evaluations: 334 Current VFE: 3.140425918608912 Energy of Supercell: -998.8591139980406 Unrelaxed Cell Volume: 4321.3286625999535 Current Relaxed Cell Volume: 4319.031075103752 Current Relaxation Volume: 2.2975874962012313 Current Cell: [[ 1.62852881e+01 0.00000000e+00 0.00000000e+00] [ 1.35432274e-07 1.62852877e+01 0.00000000e+00] [ 1.77001913e-07 -2.23015036e-08 1.62852881e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:45 -991.094340* 0.0010 FIRE: 1 16:19:45 -991.094341* 0.0011 FIRE: 2 16:19:45 -991.094341* 0.0011 FIRE: 3 16:19:45 -991.094341* 0.0011 FIRE: 4 16:19:45 -991.094342* 0.0011 FIRE: 5 16:19:45 -991.094342* 0.0010 FIRE: 6 16:19:45 -991.094343* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140423 Iterations: 132 Function evaluations: 316 Current VFE: 3.1404234195080107 Energy of Supercell: -998.8591139980406 Unrelaxed Cell Volume: 4321.3286625999535 Current Relaxed Cell Volume: 4319.019345491699 Current Relaxation Volume: 2.309317108254618 Current Cell: [[ 1.62852735e+01 0.00000000e+00 0.00000000e+00] [ 1.38780549e-07 1.62852730e+01 0.00000000e+00] [ 1.76476551e-07 -2.28293297e-08 1.62852732e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:45 -991.094343* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140423 Iterations: 109 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:46 -991.094343* 0.0008 FIRE: 1 16:19:46 -991.094343* 0.0008 FIRE: 2 16:19:46 -991.094343* 0.0007 FIRE: 3 16:19:46 -991.094343* 0.0005 FIRE: 4 16:19:46 -991.094343* 0.0004 FIRE: 5 16:19:46 -991.094343* 0.0003 FIRE: 6 16:19:46 -991.094343* 0.0003 FIRE: 7 16:19:46 -991.094343* 0.0002 FIRE: 8 16:19:46 -991.094344* 0.0001 FIRE: 9 16:19:46 -991.094344* 0.0001 FIRE: 10 16:19:46 -991.094344* 0.0001 FIRE: 11 16:19:46 -991.094344* 0.0001 FIRE: 12 16:19:46 -991.094344* 0.0001 FIRE: 13 16:19:46 -991.094344* 0.0001 FIRE: 14 16:19:46 -991.094344* 0.0001 FIRE: 15 16:19:46 -991.094344* 0.0001 FIRE: 16 16:19:46 -991.094344* 0.0001 FIRE: 17 16:19:46 -991.094344* 0.0001 FIRE: 18 16:19:46 -991.094344* 0.0001 FIRE: 19 16:19:46 -991.094344* 0.0001 FIRE: 20 16:19:46 -991.094344* 0.0001 Optimization terminated successfully. Current function value: 3.140423 Iterations: 186 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.140422632433797 Vacancy Formation Energy (unrelaxed): 3.1605628909346706 Unrelaxed Cell Volume: 4321.3286625999535 Relaxed Cell Volume: 4319.019345491699 Relaxation Volume: 2.309317108254618 Relaxed Cell Vector: [16.285257253495296, 1.3900541690260966e-07, 16.28525712917476, 1.8197050919352842e-07, -2.3357124441042798e-08, 16.28525723808726] Unrelaxed Cell Vector: [16.288175225257877, 0.0, 16.288175225257877, 0.0, 0.0, 16.288175225257877] Relaxed Cell: [[ 1.62852573e+01 0.00000000e+00 0.00000000e+00] [ 1.39005417e-07 1.62852571e+01 0.00000000e+00] [ 1.81970509e-07 -2.33571244e-08 1.62852572e+01]] Unrelaxed Cell: [[16.28817523 0. 0. ] [ 0. 16.28817523 0. ] [ 0. 0. 16.28817523]] Supercell Size: 4 Unrelaxed Cell: [[21.71756697 0. 0. ] [ 0. 21.71756697 0. ] [ 0. 0. 21.71756697]] Unrelaxed Cell Vector: [21.7175669670105, 0.0, 21.7175669670105, 0.0, 0.0, 21.7175669670105] Unrelaxed Cell Energy: -2367.666047995296 Energy of Unrelaxed Cell With Vacancy: -2367.666047995296 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:47 -2359.881137* 0.2110 FIRE: 1 16:19:47 -2359.887169* 0.1749 FIRE: 2 16:19:47 -2359.894538* 0.1098 FIRE: 3 16:19:47 -2359.898035* 0.0577 FIRE: 4 16:19:47 -2359.897069* 0.0918 FIRE: 5 16:19:47 -2359.897451* 0.0857 FIRE: 6 16:19:47 -2359.898116* 0.0738 FIRE: 7 16:19:47 -2359.898897* 0.0571 FIRE: 8 16:19:47 -2359.899603* 0.0367 FIRE: 9 16:19:47 -2359.900076* 0.0220 FIRE: 10 16:19:47 -2359.900250* 0.0200 FIRE: 11 16:19:47 -2359.900197* 0.0258 FIRE: 12 16:19:47 -2359.900209* 0.0254 FIRE: 13 16:19:47 -2359.900232* 0.0244 FIRE: 14 16:19:47 -2359.900264* 0.0231 FIRE: 15 16:19:47 -2359.900304* 0.0216 FIRE: 16 16:19:47 -2359.900350* 0.0202 FIRE: 17 16:19:47 -2359.900398* 0.0186 FIRE: 18 16:19:47 -2359.900446* 0.0168 FIRE: 19 16:19:47 -2359.900496* 0.0146 FIRE: 20 16:19:47 -2359.900544* 0.0120 FIRE: 21 16:19:47 -2359.900587* 0.0091 FIRE: 22 16:19:47 -2359.900623* 0.0087 FIRE: 23 16:19:47 -2359.900651* 0.0110 FIRE: 24 16:19:47 -2359.900679* 0.0124 FIRE: 25 16:19:47 -2359.900713* 0.0128 FIRE: 26 16:19:47 -2359.900760* 0.0117 FIRE: 27 16:19:47 -2359.900820* 0.0097 FIRE: 28 16:19:47 -2359.900882* 0.0060 FIRE: 29 16:19:47 -2359.900926* 0.0040 FIRE: 30 16:19:47 -2359.900942* 0.0051 FIRE: 31 16:19:47 -2359.900944* 0.0049 FIRE: 32 16:19:47 -2359.900948* 0.0044 FIRE: 33 16:19:47 -2359.900952* 0.0038 FIRE: 34 16:19:47 -2359.900958* 0.0029 FIRE: 35 16:19:47 -2359.900962* 0.0022 FIRE: 36 16:19:47 -2359.900967* 0.0020 FIRE: 37 16:19:47 -2359.900970* 0.0023 FIRE: 38 16:19:47 -2359.900973* 0.0026 FIRE: 39 16:19:47 -2359.900976* 0.0027 FIRE: 40 16:19:47 -2359.900980* 0.0026 FIRE: 41 16:19:47 -2359.900985* 0.0027 FIRE: 42 16:19:47 -2359.900992* 0.0023 FIRE: 43 16:19:47 -2359.900999* 0.0016 FIRE: 44 16:19:47 -2359.901005* 0.0013 FIRE: 45 16:19:47 -2359.901010* 0.0020 FIRE: 46 16:19:47 -2359.901015* 0.0021 FIRE: 47 16:19:47 -2359.901021* 0.0014 FIRE: 48 16:19:47 -2359.901025* 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140519 Iterations: 354 Function evaluations: 647 Current VFE: 3.1405191797680345 Energy of Supercell: -2367.666047995296 Unrelaxed Cell Volume: 10243.149422459137 Current Relaxed Cell Volume: 10240.87125609581 Current Relaxation Volume: 2.278166363326818 Current Cell: [[ 2.17159568e+01 0.00000000e+00 0.00000000e+00] [ 6.96921487e-08 2.17159568e+01 0.00000000e+00] [-4.83196191e-09 3.74629637e-07 2.17159568e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:49 -2359.901181* 0.0015 FIRE: 1 16:19:49 -2359.901182* 0.0013 FIRE: 2 16:19:49 -2359.901182* 0.0011 FIRE: 3 16:19:49 -2359.901183* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140517 Iterations: 140 Function evaluations: 327 Current VFE: 3.1405173845291756 Energy of Supercell: -2367.666047995296 Unrelaxed Cell Volume: 10243.149422459137 Current Relaxed Cell Volume: 10240.86691198915 Current Relaxation Volume: 2.2825104699877556 Current Cell: [[ 2.17159535e+01 0.00000000e+00 0.00000000e+00] [ 7.09691749e-08 2.17159540e+01 0.00000000e+00] [-4.74849460e-09 3.81782437e-07 2.17159536e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:50 -2359.901183* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140517 Iterations: 121 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:51 -2359.901183* 0.0007 FIRE: 1 16:19:51 -2359.901183* 0.0007 FIRE: 2 16:19:51 -2359.901183* 0.0007 FIRE: 3 16:19:51 -2359.901184* 0.0007 FIRE: 4 16:19:51 -2359.901184* 0.0007 FIRE: 5 16:19:51 -2359.901185* 0.0005 FIRE: 6 16:19:51 -2359.901185* 0.0004 FIRE: 7 16:19:51 -2359.901185* 0.0002 FIRE: 8 16:19:51 -2359.901186* 0.0003 FIRE: 9 16:19:51 -2359.901186* 0.0002 FIRE: 10 16:19:51 -2359.901186* 0.0002 FIRE: 11 16:19:51 -2359.901186* 0.0002 FIRE: 12 16:19:51 -2359.901186* 0.0002 FIRE: 13 16:19:51 -2359.901186* 0.0002 FIRE: 14 16:19:51 -2359.901186* 0.0002 FIRE: 15 16:19:51 -2359.901186* 0.0002 FIRE: 16 16:19:51 -2359.901186* 0.0002 FIRE: 17 16:19:51 -2359.901186* 0.0002 FIRE: 18 16:19:51 -2359.901186* 0.0002 FIRE: 19 16:19:51 -2359.901186* 0.0001 FIRE: 20 16:19:51 -2359.901186* 0.0001 Optimization terminated successfully. Current function value: 3.140514 Iterations: 190 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.1405141000591357 Vacancy Formation Energy (unrelaxed): 3.1605628909364896 Unrelaxed Cell Volume: 10243.149422459137 Relaxed Cell Volume: 10240.86691198915 Relaxation Volume: 2.2825104699877556 Relaxed Cell Vector: [21.715940879052837, 7.21519660304544e-08, 21.71594116655472, -4.854100987570318e-09, 3.773183678550548e-07, 21.71594109635192] Unrelaxed Cell Vector: [21.7175669670105, 0.0, 21.7175669670105, 0.0, 0.0, 21.7175669670105] Relaxed Cell: [[ 2.17159409e+01 0.00000000e+00 0.00000000e+00] [ 7.21519660e-08 2.17159412e+01 0.00000000e+00] [-4.85410099e-09 3.77318368e-07 2.17159411e+01]] Unrelaxed Cell: [[21.71756697 0. 0. ] [ 0. 21.71756697 0. ] [ 0. 0. 21.71756697]] Supercell Size: 5 Unrelaxed Cell: [[27.14695871 0. 0. ] [ 0. 27.14695871 0. ] [ 0. 0. 27.14695871]] Unrelaxed Cell Vector: [27.146958708763126, 0.0, 27.146958708763126, 0.0, 0.0, 27.146958708763126] Unrelaxed Cell Energy: -4624.3477499908695 Energy of Unrelaxed Cell With Vacancy: -4624.3477499908695 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:52 -4616.562839* 0.2110 FIRE: 1 16:19:52 -4616.568871* 0.1749 FIRE: 2 16:19:52 -4616.576240* 0.1098 FIRE: 3 16:19:52 -4616.579737* 0.0577 FIRE: 4 16:19:52 -4616.578771* 0.0918 FIRE: 5 16:19:52 -4616.579153* 0.0857 FIRE: 6 16:19:52 -4616.579818* 0.0738 FIRE: 7 16:19:52 -4616.580599* 0.0571 FIRE: 8 16:19:52 -4616.581305* 0.0367 FIRE: 9 16:19:52 -4616.581778* 0.0220 FIRE: 10 16:19:52 -4616.581952* 0.0200 FIRE: 11 16:19:52 -4616.581899* 0.0258 FIRE: 12 16:19:52 -4616.581911* 0.0254 FIRE: 13 16:19:52 -4616.581934* 0.0244 FIRE: 14 16:19:52 -4616.581966* 0.0231 FIRE: 15 16:19:52 -4616.582006* 0.0216 FIRE: 16 16:19:52 -4616.582052* 0.0202 FIRE: 17 16:19:52 -4616.582100* 0.0186 FIRE: 18 16:19:52 -4616.582148* 0.0168 FIRE: 19 16:19:52 -4616.582198* 0.0146 FIRE: 20 16:19:52 -4616.582246* 0.0120 FIRE: 21 16:19:52 -4616.582289* 0.0091 FIRE: 22 16:19:52 -4616.582325* 0.0087 FIRE: 23 16:19:52 -4616.582353* 0.0110 FIRE: 24 16:19:52 -4616.582381* 0.0124 FIRE: 25 16:19:52 -4616.582415* 0.0128 FIRE: 26 16:19:52 -4616.582463* 0.0117 FIRE: 27 16:19:52 -4616.582523* 0.0097 FIRE: 28 16:19:52 -4616.582586* 0.0060 FIRE: 29 16:19:52 -4616.582632* 0.0040 FIRE: 30 16:19:52 -4616.582650* 0.0051 FIRE: 31 16:19:52 -4616.582652* 0.0048 FIRE: 32 16:19:52 -4616.582656* 0.0044 FIRE: 33 16:19:52 -4616.582661* 0.0037 FIRE: 34 16:19:52 -4616.582666* 0.0029 FIRE: 35 16:19:52 -4616.582671* 0.0022 FIRE: 36 16:19:52 -4616.582676* 0.0020 FIRE: 37 16:19:52 -4616.582680* 0.0023 FIRE: 38 16:19:52 -4616.582684* 0.0026 FIRE: 39 16:19:52 -4616.582688* 0.0027 FIRE: 40 16:19:52 -4616.582693* 0.0026 FIRE: 41 16:19:52 -4616.582699* 0.0026 FIRE: 42 16:19:52 -4616.582707* 0.0023 FIRE: 43 16:19:52 -4616.582716* 0.0017 FIRE: 44 16:19:52 -4616.582724* 0.0014 FIRE: 45 16:19:52 -4616.582731* 0.0021 FIRE: 46 16:19:52 -4616.582739* 0.0022 FIRE: 47 16:19:52 -4616.582748* 0.0014 FIRE: 48 16:19:52 -4616.582755* 0.0011 FIRE: 49 16:19:52 -4616.582760* 0.0018 FIRE: 50 16:19:52 -4616.582765* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140557 Iterations: 310 Function evaluations: 583 Current VFE: 3.1405571845389204 Energy of Supercell: -4624.3477499908695 Unrelaxed Cell Volume: 20006.15121574048 Current Relaxed Cell Volume: 20003.872787892033 Current Relaxation Volume: 2.2784278484468814 Current Cell: [[ 2.71459295e+01 0.00000000e+00 0.00000000e+00] [ 1.29613709e-06 2.71459280e+01 0.00000000e+00] [-1.41915363e-06 -9.61921793e-07 2.71459269e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:55 -4616.582845* 0.0014 FIRE: 1 16:19:55 -4616.582846* 0.0012 FIRE: 2 16:19:55 -4616.582847* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140556 Iterations: 114 Function evaluations: 289 Current VFE: 3.1405556592717403 Energy of Supercell: -4624.3477499908695 Unrelaxed Cell Volume: 20006.15121574048 Current Relaxed Cell Volume: 20003.87064106796 Current Relaxation Volume: 2.2805746725207428 Current Cell: [[ 2.71459271e+01 0.00000000e+00 0.00000000e+00] [ 1.28642599e-06 2.71459271e+01 0.00000000e+00] [-1.45005860e-06 -9.63328127e-07 2.71459272e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:57 -4616.582847* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.140556 Iterations: 114 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:58 -4616.582847* 0.0008 FIRE: 1 16:19:58 -4616.582847* 0.0007 FIRE: 2 16:19:58 -4616.582847* 0.0006 FIRE: 3 16:19:58 -4616.582848* 0.0004 FIRE: 4 16:19:58 -4616.582848* 0.0003 FIRE: 5 16:19:58 -4616.582849* 0.0003 FIRE: 6 16:19:58 -4616.582849* 0.0002 FIRE: 7 16:19:58 -4616.582850* 0.0002 FIRE: 8 16:19:58 -4616.582850* 0.0002 FIRE: 9 16:19:58 -4616.582851* 0.0001 FIRE: 10 16:19:58 -4616.582851* 0.0001 FIRE: 11 16:19:58 -4616.582851* 0.0002 FIRE: 12 16:19:58 -4616.582851* 0.0002 FIRE: 13 16:19:58 -4616.582851* 0.0001 FIRE: 14 16:19:58 -4616.582851* 0.0001 FIRE: 15 16:19:58 -4616.582851* 0.0001 FIRE: 16 16:19:58 -4616.582851* 0.0001 FIRE: 17 16:19:58 -4616.582851* 0.0001 FIRE: 18 16:19:58 -4616.582851* 0.0001 FIRE: 19 16:19:58 -4616.582851* 0.0001 FIRE: 20 16:19:58 -4616.582851* 0.0001 Optimization terminated successfully. Current function value: 3.140551 Iterations: 177 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.140551035638964 Vacancy Formation Energy (unrelaxed): 3.1605628909328516 Unrelaxed Cell Volume: 20006.15121574048 Relaxed Cell Volume: 20003.87064106796 Relaxation Volume: 2.2805746725207428 Relaxed Cell Vector: [27.145922087067788, 1.3248119642401463e-06, 27.145921810461722, -1.4372403082329888e-06, -9.911430416272595e-07, 27.145921869486564] Unrelaxed Cell Vector: [27.146958708763126, 0.0, 27.146958708763126, 0.0, 0.0, 27.146958708763126] Relaxed Cell: [[ 2.71459221e+01 0.00000000e+00 0.00000000e+00] [ 1.32481196e-06 2.71459218e+01 0.00000000e+00] [-1.43724031e-06 -9.91143042e-07 2.71459219e+01]] Unrelaxed Cell: [[27.14695871 0. 0. ] [ 0. 27.14695871 0. ] [ 0. 0. 27.14695871]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.1605628909346706, 3.1605628909364896, 3.1605628909328516] Formation Energy By Size: [3.140422632433797, 3.1405141000591357, 3.140551035638964] Relaxation Volume By Size: [2.309317108254618, 2.2825104699877556, 2.2805746725207428] [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: [3.16056289 3.16056289] Fitting Results: (array([ 3.16056289e+00, -8.49720373e-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: [3.14042263 3.1405141 ] Fitting Results: (array([ 3.14058085, -0.00427179]), 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: [2.30931711 2.28251047] Fitting Results: (array([2.26294887, 1.25194246]), 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: [3.16056289 3.16056289] Fitting Results: (array([3.16056289e+00, 4.77061002e-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: [3.1405141 3.14055104] Fitting Results: (array([ 3.14058979, -0.00484401]), 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: [2.28251047 2.28057467] Fitting Results: (array([2.27854367, 0.25387508]), 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: [3.16056289 3.16056289 3.16056289] Fitting Results: (array([3.16056289e+00, 3.05718819e-11]), array([6.19381515e-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: [3.14042263 3.1405141 3.14055104] Fitting Results: (array([ 3.14058468, -0.00438943]), array([6.41897302e-12]), 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: [2.30931711 2.28251047 2.28057467] Fitting Results: (array([2.26963467, 1.0467543 ]), array([1.95277129e-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: [3.16056289 3.16056289 3.16056289] Fitting Results: (array([ 3.16056289e+00, 2.33141597e-09, -6.13076114e-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: [3.14042263 3.1405141 3.14055104] Fitting Results: (array([ 3.1405949 , -0.00673172, 0.0062412 ]), 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: [2.30931711 2.28251047 2.28057467] Fitting Results: (array([ 2.28746647, -3.03863795, 10.88581545]), 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: [3.16056289 3.16056289 3.16056289] Fitting Results: (array([ 3.16056289e+00, 1.27741693e-09, -9.29435527e-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: [3.14042263 3.1405141 3.14055104] Fitting Results: (array([ 3.14059328, -0.00565873, 0.00946178]), 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: [2.30931711 2.28251047 2.28057467] Fitting Results: (array([ 2.28463089, -1.16715106, 16.50311172]), 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: [3.16056289 3.16056289 3.16056289] Fitting Results: (array([ 3.16056289e+00, 9.34445258e-10, -1.93580226e-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: [3.14042263 3.1405141 3.14055104] Fitting Results: (array([ 3.14059225, -0.00530958, 0.01970673]), 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: [2.30931711 2.28251047 2.28057467] Fitting Results: (array([ 2.2828402 , -0.55816858, 34.37221844]), 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: [[3.160562890937815, 3.1605628909290333], [3.160562890934053], [3.160562890924009], [3.1605628909256054], [3.1605628909266144]] Formation Energy Fits By Size: [[3.140580846704652, 3.1405897877227167], [3.1405846798948223], [3.140594903459859], [3.140593277724169], [3.14059225106443]] Relaxation Volume Fits By Size: [[2.2629488690903146, 2.2785436718996137], [2.2696346675474697], [2.287466471445142], [2.2846308852389563], [2.2828401992042164]] [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" 3.1605628909290333 "source-unit" "eV" "source-std-uncert-value" 4.623632776204433e-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" 5.429391741752625 "source-unit" "angstrom" } "host-b" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "host-c" { "source-value" 5.429391741752625 "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" 4.624347749990875 "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" 5.429391741752625 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429391741752625 "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" 3.1405897877227167 "source-unit" "eV" "source-std-uncert-value" 6.895559916261824e-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" 5.429391741752625 "source-unit" "angstrom" } "host-b" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "host-c" { "source-value" 5.429391741752625 "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" 4.624347749990875 "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" 5.429391741752625 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429391741752625 "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" 2.2785436718996137 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01458722659265699 } "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" 5.429391741752625 "source-unit" "angstrom" } "host-b" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "host-c" { "source-value" 5.429391741752625 "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" ] } } ]