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 ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 [5.430477373301983] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29143212 0. 0. ] [ 0. 16.29143212 0. ] [ 0. 0. 16.29143212]] Unrelaxed Cell Vector: [16.29143211990595, 0.0, 16.29143211990595, 0.0, 0.0, 16.29143211990595] Unrelaxed Cell Energy: -1000.1169347420454 Energy of Unrelaxed Cell With Vacancy: -1000.1169347420454 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:42 -991.383825* 0.8582 FIRE: 1 16:19:43 -991.421470* 0.8056 FIRE: 2 16:19:43 -991.483147* 0.7042 FIRE: 3 16:19:43 -991.550152* 0.5660 FIRE: 4 16:19:43 -991.609742* 0.4126 FIRE: 5 16:19:43 -991.659490* 0.2697 FIRE: 6 16:19:43 -991.701007* 0.2228 FIRE: 7 16:19:43 -991.732831* 0.1620 FIRE: 8 16:19:43 -991.754845* 0.1767 FIRE: 9 16:19:43 -991.768110* 0.1904 FIRE: 10 16:19:43 -991.777153* 0.1123 FIRE: 11 16:19:43 -991.778866* 0.1058 FIRE: 12 16:19:43 -991.781923* 0.0936 FIRE: 13 16:19:43 -991.785708* 0.0770 FIRE: 14 16:19:43 -991.789557* 0.0583 FIRE: 15 16:19:43 -991.792974* 0.0508 FIRE: 16 16:19:43 -991.795785* 0.0530 FIRE: 17 16:19:43 -991.798109* 0.0601 FIRE: 18 16:19:43 -991.800359* 0.0594 FIRE: 19 16:19:43 -991.802518* 0.0481 FIRE: 20 16:19:43 -991.804196* 0.0269 FIRE: 21 16:19:43 -991.804708* 0.0270 FIRE: 22 16:19:43 -991.804759* 0.0265 FIRE: 23 16:19:43 -991.804855* 0.0254 FIRE: 24 16:19:43 -991.804987* 0.0238 FIRE: 25 16:19:43 -991.805142* 0.0217 FIRE: 26 16:19:43 -991.805306* 0.0193 FIRE: 27 16:19:43 -991.805469* 0.0166 FIRE: 28 16:19:43 -991.805620* 0.0138 FIRE: 29 16:19:43 -991.805766* 0.0107 FIRE: 30 16:19:43 -991.805899* 0.0092 FIRE: 31 16:19:43 -991.806010* 0.0083 FIRE: 32 16:19:43 -991.806090* 0.0071 FIRE: 33 16:19:43 -991.806130* 0.0056 FIRE: 34 16:19:43 -991.806125* 0.0067 FIRE: 35 16:19:43 -991.806129* 0.0065 FIRE: 36 16:19:43 -991.806136* 0.0062 FIRE: 37 16:19:43 -991.806146* 0.0058 FIRE: 38 16:19:43 -991.806158* 0.0053 FIRE: 39 16:19:43 -991.806172* 0.0047 FIRE: 40 16:19:43 -991.806186* 0.0040 FIRE: 41 16:19:43 -991.806200* 0.0034 FIRE: 42 16:19:43 -991.806215* 0.0031 FIRE: 43 16:19:43 -991.806228* 0.0032 FIRE: 44 16:19:43 -991.806241* 0.0033 FIRE: 45 16:19:43 -991.806250* 0.0032 FIRE: 46 16:19:43 -991.806257* 0.0028 FIRE: 47 16:19:43 -991.806261* 0.0023 FIRE: 48 16:19:43 -991.806264* 0.0027 FIRE: 49 16:19:43 -991.806267* 0.0031 FIRE: 50 16:19:43 -991.806271* 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.674104 Iterations: 316 Function evaluations: 587 Current VFE: 3.6741036459968655 Energy of Supercell: -1000.1169347420454 Unrelaxed Cell Volume: 4323.921388863511 Current Relaxed Cell Volume: 4333.526925941148 Current Relaxation Volume: -9.605537077636654 Current Cell: [[1.63034874e+01 0.00000000e+00 0.00000000e+00] [3.25747134e-05 1.63034869e+01 0.00000000e+00] [4.60380798e-05 6.79181157e-05 1.63034865e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:48 -991.812660* 0.0146 FIRE: 1 16:19:48 -991.812671* 0.0140 FIRE: 2 16:19:48 -991.812690* 0.0129 FIRE: 3 16:19:48 -991.812714* 0.0114 FIRE: 4 16:19:48 -991.812739* 0.0096 FIRE: 5 16:19:48 -991.812763* 0.0079 FIRE: 6 16:19:48 -991.812787* 0.0064 FIRE: 7 16:19:48 -991.812809* 0.0051 FIRE: 8 16:19:48 -991.812830* 0.0039 FIRE: 9 16:19:49 -991.812848* 0.0027 FIRE: 10 16:19:49 -991.812863* 0.0017 FIRE: 11 16:19:49 -991.812872* 0.0015 FIRE: 12 16:19:49 -991.812872* 0.0022 FIRE: 13 16:19:49 -991.812873* 0.0021 FIRE: 14 16:19:49 -991.812873* 0.0020 FIRE: 15 16:19:49 -991.812874* 0.0018 FIRE: 16 16:19:49 -991.812875* 0.0016 FIRE: 17 16:19:49 -991.812875* 0.0014 FIRE: 18 16:19:49 -991.812876* 0.0012 FIRE: 19 16:19:49 -991.812876* 0.0010 FIRE: 20 16:19:49 -991.812877* 0.0008 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.673882 Iterations: 147 Function evaluations: 350 Current VFE: 3.673882074781659 Energy of Supercell: -1000.1169347420454 Unrelaxed Cell Volume: 4323.921388863511 Current Relaxed Cell Volume: 4333.7879283896655 Current Relaxation Volume: -9.866539526154156 Current Cell: [[1.63038144e+01 0.00000000e+00 0.00000000e+00] [3.31479835e-05 1.63038143e+01 0.00000000e+00] [4.67390566e-05 6.77526925e-05 1.63038140e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:52 -991.812882* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.673882 Iterations: 270 Function evaluations: 507 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:56 -991.812882* 0.0005 FIRE: 1 16:19:56 -991.812882* 0.0005 FIRE: 2 16:19:56 -991.812882* 0.0006 FIRE: 3 16:19:56 -991.812882* 0.0006 FIRE: 4 16:19:56 -991.812882* 0.0006 FIRE: 5 16:19:56 -991.812882* 0.0006 FIRE: 6 16:19:57 -991.812882* 0.0005 FIRE: 7 16:19:57 -991.812882* 0.0004 FIRE: 8 16:19:57 -991.812882* 0.0003 FIRE: 9 16:19:57 -991.812882* 0.0002 FIRE: 10 16:19:57 -991.812882* 0.0002 FIRE: 11 16:19:57 -991.812882* 0.0001 FIRE: 12 16:19:57 -991.812882* 0.0001 FIRE: 13 16:19:57 -991.812882* 0.0001 FIRE: 14 16:19:57 -991.812883* 0.0001 FIRE: 15 16:19:57 -991.812883* 0.0001 FIRE: 16 16:19:57 -991.812883* 0.0001 FIRE: 17 16:19:57 -991.812883* 0.0001 FIRE: 18 16:19:57 -991.812883* 0.0001 FIRE: 19 16:19:57 -991.812883* 0.0001 FIRE: 20 16:19:57 -991.812883* 0.0001 Optimization terminated successfully. Current function value: 3.673881 Iterations: 357 Function evaluations: 682 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.6738812131612804 Vacancy Formation Energy (unrelaxed): 4.102938656733613 Unrelaxed Cell Volume: 4323.921388863511 Relaxed Cell Volume: 4333.7879283896655 Relaxation Volume: -9.866539526154156 Relaxed Cell Vector: [16.303801585757192, 6.099640826120755e-06, 16.30380138071158, 8.866406279307287e-06, 1.318766184734828e-05, 16.303801091468507] Unrelaxed Cell Vector: [16.29143211990595, 0.0, 16.29143211990595, 0.0, 0.0, 16.29143211990595] Relaxed Cell: [[1.63038016e+01 0.00000000e+00 0.00000000e+00] [6.09964083e-06 1.63038014e+01 0.00000000e+00] [8.86640628e-06 1.31876618e-05 1.63038011e+01]] Unrelaxed Cell: [[16.29143212 0. 0. ] [ 0. 16.29143212 0. ] [ 0. 0. 16.29143212]] Supercell Size: 4 Unrelaxed Cell: [[21.72190949 0. 0. ] [ 0. 21.72190949 0. ] [ 0. 0. 21.72190949]] Unrelaxed Cell Vector: [21.72190949320793, 0.0, 21.72190949320793, 0.0, 0.0, 21.72190949320793] Unrelaxed Cell Energy: -2370.647549017975 Energy of Unrelaxed Cell With Vacancy: -2370.647549017975 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:03 -2361.914439* 0.8582 FIRE: 1 16:20:03 -2361.952084* 0.8056 FIRE: 2 16:20:03 -2362.013762* 0.7042 FIRE: 3 16:20:03 -2362.080766* 0.5660 FIRE: 4 16:20:03 -2362.140357* 0.4126 FIRE: 5 16:20:03 -2362.190104* 0.2697 FIRE: 6 16:20:03 -2362.231622* 0.2228 FIRE: 7 16:20:03 -2362.263447* 0.1620 FIRE: 8 16:20:03 -2362.285466* 0.1767 FIRE: 9 16:20:03 -2362.298742* 0.1903 FIRE: 10 16:20:03 -2362.307768* 0.1122 FIRE: 11 16:20:03 -2362.309469* 0.1057 FIRE: 12 16:20:03 -2362.312504* 0.0934 FIRE: 13 16:20:03 -2362.316256* 0.0768 FIRE: 14 16:20:03 -2362.320063* 0.0580 FIRE: 15 16:20:03 -2362.323436* 0.0508 FIRE: 16 16:20:03 -2362.326210* 0.0529 FIRE: 17 16:20:03 -2362.328522* 0.0600 FIRE: 18 16:20:03 -2362.330812* 0.0593 FIRE: 19 16:20:03 -2362.333107* 0.0482 FIRE: 20 16:20:03 -2362.335071* 0.0274 FIRE: 21 16:20:03 -2362.336055* 0.0228 FIRE: 22 16:20:03 -2362.335800* 0.0357 FIRE: 23 16:20:03 -2362.335916* 0.0347 FIRE: 24 16:20:03 -2362.336130* 0.0330 FIRE: 25 16:20:03 -2362.336413* 0.0307 FIRE: 26 16:20:03 -2362.336728* 0.0277 FIRE: 27 16:20:03 -2362.337039* 0.0242 FIRE: 28 16:20:03 -2362.337321* 0.0205 FIRE: 29 16:20:03 -2362.337563* 0.0167 FIRE: 30 16:20:03 -2362.337788* 0.0142 FIRE: 31 16:20:04 -2362.338001* 0.0126 FIRE: 32 16:20:04 -2362.338202* 0.0120 FIRE: 33 16:20:04 -2362.338374* 0.0102 FIRE: 34 16:20:04 -2362.338476* 0.0064 FIRE: 35 16:20:04 -2362.338488* 0.0134 FIRE: 36 16:20:04 -2362.338497* 0.0130 FIRE: 37 16:20:04 -2362.338515* 0.0123 FIRE: 38 16:20:04 -2362.338541* 0.0112 FIRE: 39 16:20:04 -2362.338571* 0.0099 FIRE: 40 16:20:04 -2362.338604* 0.0084 FIRE: 41 16:20:04 -2362.338639* 0.0069 FIRE: 42 16:20:04 -2362.338673* 0.0054 FIRE: 43 16:20:04 -2362.338710* 0.0059 FIRE: 44 16:20:04 -2362.338747* 0.0059 FIRE: 45 16:20:04 -2362.338784* 0.0054 FIRE: 46 16:20:04 -2362.338819* 0.0042 FIRE: 47 16:20:04 -2362.338850* 0.0038 FIRE: 48 16:20:04 -2362.338874* 0.0048 FIRE: 49 16:20:04 -2362.338892* 0.0055 FIRE: 50 16:20:04 -2362.338912* 0.0058 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.675762 Iterations: 303 Function evaluations: 591 Current VFE: 3.675762069686243 Energy of Supercell: -2370.647549017975 Unrelaxed Cell Volume: 10249.29514397279 Current Relaxed Cell Volume: 10258.89017701754 Current Relaxation Volume: -9.59503304475038 Current Cell: [[ 2.17286869e+01 0.00000000e+00 0.00000000e+00] [ 2.25231556e-05 2.17286842e+01 0.00000000e+00] [ 7.96553633e-05 -1.00017368e-05 2.17286864e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:16 -2362.341616* 0.0105 FIRE: 1 16:20:16 -2362.341626* 0.0100 FIRE: 2 16:20:16 -2362.341643* 0.0091 FIRE: 3 16:20:16 -2362.341663* 0.0079 FIRE: 4 16:20:16 -2362.341683* 0.0065 FIRE: 5 16:20:16 -2362.341702* 0.0051 FIRE: 6 16:20:16 -2362.341718* 0.0040 FIRE: 7 16:20:16 -2362.341732* 0.0031 FIRE: 8 16:20:16 -2362.341744* 0.0027 FIRE: 9 16:20:16 -2362.341756* 0.0032 FIRE: 10 16:20:16 -2362.341769* 0.0027 FIRE: 11 16:20:16 -2362.341783* 0.0014 FIRE: 12 16:20:16 -2362.341791* 0.0012 FIRE: 13 16:20:16 -2362.341789* 0.0011 FIRE: 14 16:20:16 -2362.341789* 0.0011 FIRE: 15 16:20:16 -2362.341790* 0.0011 FIRE: 16 16:20:16 -2362.341791* 0.0010 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.675586 Iterations: 270 Function evaluations: 520 Current VFE: 3.6755862258783054 Energy of Supercell: -2370.647549017975 Unrelaxed Cell Volume: 10249.29514397279 Current Relaxed Cell Volume: 10259.089779896212 Current Relaxation Volume: -9.794635923422902 Current Cell: [[ 2.17288276e+01 0.00000000e+00 0.00000000e+00] [ 2.16343155e-05 2.17288262e+01 0.00000000e+00] [ 3.76177104e-05 -1.35074463e-05 2.17288264e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:26 -2362.341792* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.675586 Iterations: 190 Function evaluations: 392 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:33 -2362.341792* 0.0009 FIRE: 1 16:20:33 -2362.341792* 0.0009 FIRE: 2 16:20:33 -2362.341792* 0.0009 FIRE: 3 16:20:33 -2362.341793* 0.0008 FIRE: 4 16:20:33 -2362.341793* 0.0008 FIRE: 5 16:20:33 -2362.341793* 0.0008 FIRE: 6 16:20:33 -2362.341794* 0.0007 FIRE: 7 16:20:33 -2362.341794* 0.0007 FIRE: 8 16:20:33 -2362.341794* 0.0006 FIRE: 9 16:20:33 -2362.341794* 0.0005 FIRE: 10 16:20:33 -2362.341794* 0.0003 FIRE: 11 16:20:33 -2362.341795* 0.0001 FIRE: 12 16:20:33 -2362.341795* 0.0002 FIRE: 13 16:20:33 -2362.341795* 0.0002 FIRE: 14 16:20:33 -2362.341795* 0.0002 FIRE: 15 16:20:33 -2362.341795* 0.0002 FIRE: 16 16:20:33 -2362.341795* 0.0002 FIRE: 17 16:20:33 -2362.341795* 0.0001 FIRE: 18 16:20:33 -2362.341795* 0.0001 FIRE: 19 16:20:33 -2362.341795* 0.0001 FIRE: 20 16:20:33 -2362.341795* 0.0001 Optimization terminated successfully. Current function value: 3.675583 Iterations: 302 Function evaluations: 615 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.6755832872422616 Vacancy Formation Energy (unrelaxed): 4.102938656722017 Unrelaxed Cell Volume: 10249.29514397279 Relaxed Cell Volume: 10259.089779896212 Relaxation Volume: -9.794635923422902 Relaxed Cell Vector: [21.72880928586836, 1.1637333640404432e-05, 21.72880996779776, 1.79430685920898e-05, -2.0049056207430248e-05, 21.728810816488707] Unrelaxed Cell Vector: [21.72190949320793, 0.0, 21.72190949320793, 0.0, 0.0, 21.72190949320793] Relaxed Cell: [[ 2.17288093e+01 0.00000000e+00 0.00000000e+00] [ 1.16373336e-05 2.17288100e+01 0.00000000e+00] [ 1.79430686e-05 -2.00490562e-05 2.17288108e+01]] Unrelaxed Cell: [[21.72190949 0. 0. ] [ 0. 21.72190949 0. ] [ 0. 0. 21.72190949]] Supercell Size: 5 Unrelaxed Cell: [[27.15238687 0. 0. ] [ 0. 27.15238687 0. ] [ 0. 0. 27.15238687]] Unrelaxed Cell Vector: [27.152386866509914, 0.0, 27.152386866509914, 0.0, 0.0, 27.152386866509914] Unrelaxed Cell Energy: -4630.170994174233 Energy of Unrelaxed Cell With Vacancy: -4630.170994174233 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:45 -4621.437885* 0.8582 FIRE: 1 16:20:45 -4621.475529* 0.8056 FIRE: 2 16:20:45 -4621.537207* 0.7042 FIRE: 3 16:20:45 -4621.604211* 0.5660 FIRE: 4 16:20:45 -4621.663802* 0.4126 FIRE: 5 16:20:45 -4621.713549* 0.2697 FIRE: 6 16:20:45 -4621.755067* 0.2228 FIRE: 7 16:20:45 -4621.786892* 0.1620 FIRE: 8 16:20:45 -4621.808911* 0.1767 FIRE: 9 16:20:45 -4621.822187* 0.1903 FIRE: 10 16:20:45 -4621.831214* 0.1122 FIRE: 11 16:20:45 -4621.832915* 0.1057 FIRE: 12 16:20:45 -4621.835951* 0.0934 FIRE: 13 16:20:45 -4621.839704* 0.0768 FIRE: 14 16:20:45 -4621.843512* 0.0580 FIRE: 15 16:20:45 -4621.846886* 0.0508 FIRE: 16 16:20:45 -4621.849661* 0.0529 FIRE: 17 16:20:45 -4621.851975* 0.0600 FIRE: 18 16:20:45 -4621.854265* 0.0593 FIRE: 19 16:20:45 -4621.856556* 0.0482 FIRE: 20 16:20:46 -4621.858511* 0.0274 FIRE: 21 16:20:46 -4621.859476* 0.0228 FIRE: 22 16:20:46 -4621.859198* 0.0357 FIRE: 23 16:20:46 -4621.859315* 0.0347 FIRE: 24 16:20:46 -4621.859534* 0.0331 FIRE: 25 16:20:46 -4621.859823* 0.0307 FIRE: 26 16:20:46 -4621.860146* 0.0277 FIRE: 27 16:20:46 -4621.860468* 0.0243 FIRE: 28 16:20:46 -4621.860766* 0.0205 FIRE: 29 16:20:46 -4621.861027* 0.0168 FIRE: 30 16:20:46 -4621.861280* 0.0142 FIRE: 31 16:20:46 -4621.861527* 0.0127 FIRE: 32 16:20:46 -4621.861770* 0.0121 FIRE: 33 16:20:46 -4621.861992* 0.0103 FIRE: 34 16:20:46 -4621.862150* 0.0061 FIRE: 35 16:20:46 -4621.862218* 0.0132 FIRE: 36 16:20:46 -4621.862228* 0.0128 FIRE: 37 16:20:46 -4621.862247* 0.0121 FIRE: 38 16:20:46 -4621.862274* 0.0111 FIRE: 39 16:20:46 -4621.862307* 0.0098 FIRE: 40 16:20:46 -4621.862344* 0.0084 FIRE: 41 16:20:46 -4621.862384* 0.0068 FIRE: 42 16:20:46 -4621.862424* 0.0054 FIRE: 43 16:20:46 -4621.862470* 0.0058 FIRE: 44 16:20:46 -4621.862519* 0.0059 FIRE: 45 16:20:46 -4621.862572* 0.0055 FIRE: 46 16:20:46 -4621.862628* 0.0044 FIRE: 47 16:20:46 -4621.862685* 0.0038 FIRE: 48 16:20:46 -4621.862742* 0.0047 FIRE: 49 16:20:47 -4621.862799* 0.0055 FIRE: 50 16:20:47 -4621.862860* 0.0059 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.676582 Iterations: 327 Function evaluations: 609 Current VFE: 3.6765817060113477 Energy of Supercell: -4630.170994174233 Unrelaxed Cell Volume: 20018.154578071837 Current Relaxed Cell Volume: 20027.729245804643 Current Relaxation Volume: -9.57466773280612 Current Cell: [[2.71567176e+01 0.00000000e+00 0.00000000e+00] [4.74042927e-05 2.71567148e+01 0.00000000e+00] [3.37303392e-05 2.73917731e-05 2.71567131e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:08 -4621.864241* 0.0083 FIRE: 1 16:21:08 -4621.864252* 0.0079 FIRE: 2 16:21:08 -4621.864271* 0.0072 FIRE: 3 16:21:08 -4621.864295* 0.0063 FIRE: 4 16:21:08 -4621.864321* 0.0053 FIRE: 5 16:21:09 -4621.864349* 0.0043 FIRE: 6 16:21:09 -4621.864376* 0.0034 FIRE: 7 16:21:09 -4621.864403* 0.0027 FIRE: 8 16:21:09 -4621.864432* 0.0024 FIRE: 9 16:21:09 -4621.864463* 0.0030 FIRE: 10 16:21:09 -4621.864497* 0.0026 FIRE: 11 16:21:09 -4621.864531* 0.0014 FIRE: 12 16:21:09 -4621.864557* 0.0012 FIRE: 13 16:21:09 -4621.864571* 0.0006 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.676252 Iterations: 243 Function evaluations: 475 Current VFE: 3.676251813397357 Energy of Supercell: -4630.170994174233 Unrelaxed Cell Volume: 20018.154578071837 Current Relaxed Cell Volume: 20027.896521116123 Current Relaxation Volume: -9.741943044286018 Current Cell: [[2.71567905e+01 0.00000000e+00 0.00000000e+00] [1.39050414e-05 2.71567910e+01 0.00000000e+00] [2.82386129e-05 3.66621137e-05 2.71567908e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:26 -4621.864571* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.676252 Iterations: 248 Function evaluations: 481 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:43 -4621.864571* 0.0006 FIRE: 1 16:21:43 -4621.864572* 0.0005 FIRE: 2 16:21:43 -4621.864572* 0.0004 FIRE: 3 16:21:43 -4621.864573* 0.0003 FIRE: 4 16:21:43 -4621.864574* 0.0003 FIRE: 5 16:21:43 -4621.864574* 0.0002 FIRE: 6 16:21:43 -4621.864574* 0.0002 FIRE: 7 16:21:43 -4621.864574* 0.0003 FIRE: 8 16:21:43 -4621.864574* 0.0004 FIRE: 9 16:21:43 -4621.864575* 0.0004 FIRE: 10 16:21:43 -4621.864575* 0.0003 FIRE: 11 16:21:43 -4621.864575* 0.0003 FIRE: 12 16:21:43 -4621.864576* 0.0001 FIRE: 13 16:21:43 -4621.864576* 0.0003 FIRE: 14 16:21:43 -4621.864576* 0.0003 FIRE: 15 16:21:43 -4621.864576* 0.0003 FIRE: 16 16:21:43 -4621.864576* 0.0003 FIRE: 17 16:21:44 -4621.864576* 0.0002 FIRE: 18 16:21:44 -4621.864576* 0.0002 FIRE: 19 16:21:44 -4621.864576* 0.0001 FIRE: 20 16:21:44 -4621.864576* 0.0001 Optimization terminated successfully. Current function value: 3.676247 Iterations: 298 Function evaluations: 612 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.6762473043172577 Vacancy Formation Energy (unrelaxed): 4.102938656709739 Unrelaxed Cell Volume: 20018.154578071837 Relaxed Cell Volume: 20027.896521116123 Relaxation Volume: -9.741943044286018 Relaxed Cell Vector: [27.156788071371352, 6.069002690768336e-06, 27.156789401890258, 1.849953374739903e-06, 2.699804378736192e-06, 27.156788652229118] Unrelaxed Cell Vector: [27.152386866509914, 0.0, 27.152386866509914, 0.0, 0.0, 27.152386866509914] Relaxed Cell: [[2.71567881e+01 0.00000000e+00 0.00000000e+00] [6.06900269e-06 2.71567894e+01 0.00000000e+00] [1.84995337e-06 2.69980438e-06 2.71567887e+01]] Unrelaxed Cell: [[27.15238687 0. 0. ] [ 0. 27.15238687 0. ] [ 0. 0. 27.15238687]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.102938656733613, 4.102938656722017, 4.102938656709739] Formation Energy By Size: [3.6738812131612804, 3.6755832872422616, 3.6762473043172577] Relaxation Volume By Size: [-9.866539526154156, -9.794635923422902, -9.741943044286018] [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: [4.10293866 4.10293866] Fitting Results: (array([4.10293866e+00, 5.41567958e-10]), 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: [3.67388121 3.67558329] Fitting Results: (array([ 3.67682534, -0.07949146]), 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: [-9.86653953 -9.79463592] Fitting Results: (array([-9.74216573, -3.35809258]), 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: [4.10293866 4.10293866] Fitting Results: (array([4.10293866e+00, 1.61024564e-09]), 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: [3.67558329 3.6762473 ] Fitting Results: (array([ 3.67694398, -0.08708421]), 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: [-9.79463592 -9.74194304] Fitting Results: (array([-9.68665871, -6.91054153]), 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: [4.10293866 4.10293866 4.10293866] Fitting Results: (array([4.10293866e+00, 7.61243237e-10]), array([2.23904388e-23]), 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: [3.67388121 3.67558329 3.6762473 ] Fitting Results: (array([ 3.6768762 , -0.08105242]), array([1.13013283e-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: [-9.86653953 -9.79463592 -9.74194304] Fitting Results: (array([-9.71836878, -4.08842449]), array([0.00024739]), 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: [4.10293866 4.10293866 4.10293866] Fitting Results: (array([ 4.10293866e+00, 5.13585358e-09, -1.16564573e-08]), 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: [3.67388121 3.67558329 3.6762473 ] Fitting Results: (array([ 3.67701186, -0.11213183, 0.08281329]), 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: [-9.86653953 -9.79463592 -9.74194304] Fitting Results: (array([ -9.65489954, -18.62967461, 38.74618525]), 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: [4.10293866 4.10293866 4.10293866] Fitting Results: (array([ 4.10293866e+00, 3.13187805e-09, -1.76714201e-08]), 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: [3.67388121 3.67558329 3.6762473 ] Fitting Results: (array([ 3.67699029, -0.09789459, 0.12554658]), 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: [-9.86653953 -9.79463592 -9.74194304] Fitting Results: (array([ -9.66499232, -11.96843932, 58.73998389]), 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: [4.10293866 4.10293866 4.10293866] Fitting Results: (array([ 4.10293866e+00, 2.47978378e-09, -3.68055384e-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: [3.67388121 3.67558329 3.6762473 ] Fitting Results: (array([ 3.67697666, -0.09326179, 0.2614849 ]), 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: [-9.86653953 -9.79463592 -9.74194304] Fitting Results: (array([ -9.67136596, -9.80087108, 122.34199171]), 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: [[4.102938656713553, 4.102938656696854], [4.102938656706399], [4.102938656687303], [4.1029386566903385], [4.102938656692256]] Formation Energy Fits By Size: [[3.6768253413013534, 3.67694397796971], [3.6768762031727107], [3.677011857712948], [3.676990286135258], [3.676976663582423]] Relaxation Volume Fits By Size: [[-9.742165726835227, -9.686658712076822], [-9.718368778699949], [-9.654899543838772], [-9.664992324576053], [-9.67136596311278]] [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" 4.102938656696854 "source-unit" "eV" "source-std-uncert-value" 4.509080099534115e-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" 5.430477373301983 "source-unit" "angstrom" } "host-b" { "source-value" 5.430477373301983 "source-unit" "angstrom" } "host-c" { "source-value" 5.430477373301983 "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" 4.630170994175941 "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" 5.430477373301983 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430477373301983 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430477373301983 "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" 3.67694397796971 "source-unit" "eV" "source-std-uncert-value" 6.802934179735081e-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" 5.430477373301983 "source-unit" "angstrom" } "host-b" { "source-value" 5.430477373301983 "source-unit" "angstrom" } "host-c" { "source-value" 5.430477373301983 "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" 4.630170994175941 "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" 5.430477373301983 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430477373301983 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430477373301983 "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" -9.686658712076822 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03208524803674128 } "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" 5.430477373301983 "source-unit" "angstrom" } "host-b" { "source-value" 5.430477373301983 "source-unit" "angstrom" } "host-c" { "source-value" 5.430477373301983 "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" ] } } ]