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: W bcc EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_005 [3.164849244058132] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.82424622 0. 0. ] [ 0. 15.82424622 0. ] [ 0. 0. 15.82424622]] Unrelaxed Cell Vector: [15.82424622029066, 0.0, 15.82424622029066, 0.0, 0.0, 15.82424622029066] Unrelaxed Cell Energy: -2189.9984441121087 Energy of Unrelaxed Cell With Vacancy: -2189.9984441121087 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:10 -2177.387581* 0.6925 FIRE: 1 18:33:10 -2177.445997* 0.6107 FIRE: 2 18:33:10 -2177.535073* 0.4551 FIRE: 3 18:33:10 -2177.614384* 0.2442 FIRE: 4 18:33:10 -2177.652120* 0.1203 FIRE: 5 18:33:10 -2177.643035* 0.1825 FIRE: 6 18:33:10 -2177.644476* 0.1750 FIRE: 7 18:33:10 -2177.647110* 0.1606 FIRE: 8 18:33:10 -2177.650497* 0.1412 FIRE: 9 18:33:10 -2177.654082* 0.1173 FIRE: 10 18:33:10 -2177.657314* 0.0893 FIRE: 11 18:33:10 -2177.659751* 0.0578 FIRE: 12 18:33:10 -2177.661150* 0.0278 FIRE: 13 18:33:10 -2177.661547* 0.0292 FIRE: 14 18:33:10 -2177.661573* 0.0286 FIRE: 15 18:33:10 -2177.661624* 0.0275 FIRE: 16 18:33:10 -2177.661696* 0.0259 FIRE: 17 18:33:10 -2177.661783* 0.0237 FIRE: 18 18:33:10 -2177.661878* 0.0212 FIRE: 19 18:33:10 -2177.661976* 0.0185 FIRE: 20 18:33:10 -2177.662069* 0.0156 FIRE: 21 18:33:10 -2177.662158* 0.0120 FIRE: 22 18:33:10 -2177.662232* 0.0078 FIRE: 23 18:33:10 -2177.662278* 0.0078 FIRE: 24 18:33:10 -2177.662287* 0.0093 FIRE: 25 18:33:10 -2177.662288* 0.0092 FIRE: 26 18:33:10 -2177.662289* 0.0091 FIRE: 27 18:33:10 -2177.662291* 0.0089 FIRE: 28 18:33:10 -2177.662293* 0.0086 FIRE: 29 18:33:10 -2177.662296* 0.0082 FIRE: 30 18:33:10 -2177.662299* 0.0078 FIRE: 31 18:33:10 -2177.662302* 0.0073 FIRE: 32 18:33:10 -2177.662306* 0.0067 FIRE: 33 18:33:10 -2177.662310* 0.0060 FIRE: 34 18:33:10 -2177.662314* 0.0051 FIRE: 35 18:33:10 -2177.662318* 0.0041 FIRE: 36 18:33:10 -2177.662321* 0.0030 FIRE: 37 18:33:10 -2177.662323* 0.0020 FIRE: 38 18:33:10 -2177.662324* 0.0029 FIRE: 39 18:33:10 -2177.662324* 0.0035 FIRE: 40 18:33:10 -2177.662324* 0.0035 FIRE: 41 18:33:10 -2177.662324* 0.0034 FIRE: 42 18:33:10 -2177.662324* 0.0033 FIRE: 43 18:33:10 -2177.662325* 0.0031 FIRE: 44 18:33:10 -2177.662325* 0.0028 FIRE: 45 18:33:10 -2177.662325* 0.0026 FIRE: 46 18:33:10 -2177.662326* 0.0023 FIRE: 47 18:33:10 -2177.662326* 0.0019 FIRE: 48 18:33:10 -2177.662327* 0.0015 FIRE: 49 18:33:10 -2177.662327* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575766 Iterations: 389 Function evaluations: 689 Current VFE: 3.575766208701225 Energy of Supercell: -2189.9984441121087 Unrelaxed Cell Volume: 3962.4983590279326 Current Relaxed Cell Volume: 3961.28126039392 Current Relaxation Volume: 1.2170986340124728 Current Cell: [[ 1.58226261e+01 0.00000000e+00 0.00000000e+00] [-7.22638591e-09 1.58226258e+01 0.00000000e+00] [-2.27723718e-07 -9.15243742e-07 1.58226258e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:17 -2177.662684* 0.0021 FIRE: 1 18:33:17 -2177.662685* 0.0018 FIRE: 2 18:33:17 -2177.662685* 0.0013 FIRE: 3 18:33:17 -2177.662686* 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575765 Iterations: 139 Function evaluations: 314 Current VFE: 3.575764501001231 Energy of Supercell: -2189.9984441121087 Unrelaxed Cell Volume: 3962.4983590279326 Current Relaxed Cell Volume: 3961.278371617833 Current Relaxation Volume: 1.2199874100997476 Current Cell: [[ 1.58226217e+01 0.00000000e+00 0.00000000e+00] [-7.47995273e-09 1.58226223e+01 0.00000000e+00] [-2.22351934e-07 -9.33584781e-07 1.58226221e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:21 -2177.662686* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575765 Iterations: 112 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:23 -2177.662686* 0.0006 FIRE: 1 18:33:23 -2177.662686* 0.0005 FIRE: 2 18:33:23 -2177.662686* 0.0004 FIRE: 3 18:33:23 -2177.662686* 0.0003 FIRE: 4 18:33:23 -2177.662686* 0.0002 FIRE: 5 18:33:23 -2177.662686* 0.0001 FIRE: 6 18:33:23 -2177.662686* 0.0002 FIRE: 7 18:33:23 -2177.662686* 0.0002 FIRE: 8 18:33:23 -2177.662686* 0.0002 FIRE: 9 18:33:23 -2177.662686* 0.0002 FIRE: 10 18:33:23 -2177.662686* 0.0002 FIRE: 11 18:33:23 -2177.662686* 0.0001 FIRE: 12 18:33:23 -2177.662686* 0.0001 FIRE: 13 18:33:23 -2177.662686* 0.0001 FIRE: 14 18:33:23 -2177.662686* 0.0000 FIRE: 15 18:33:23 -2177.662686* 0.0000 FIRE: 16 18:33:23 -2177.662686* 0.0000 FIRE: 17 18:33:23 -2177.662686* 0.0000 FIRE: 18 18:33:23 -2177.662686* 0.0000 FIRE: 19 18:33:23 -2177.662686* 0.0000 FIRE: 20 18:33:23 -2177.662686* 0.0000 Optimization terminated successfully. Current function value: 3.575764 Iterations: 191 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.5757640971428373 Vacancy Formation Energy (unrelaxed): 3.8508698277269104 Unrelaxed Cell Volume: 3962.4983590279326 Relaxed Cell Volume: 3961.278371617833 Relaxation Volume: 1.2199874100997476 Relaxed Cell Vector: [15.822620675275518, -7.707636326440481e-09, 15.822620222243518, -2.2547190500664343e-07, -9.202244975786474e-07, 15.822620644607518] Unrelaxed Cell Vector: [15.82424622029066, 0.0, 15.82424622029066, 0.0, 0.0, 15.82424622029066] Relaxed Cell: [[ 1.58226207e+01 0.00000000e+00 0.00000000e+00] [-7.70763633e-09 1.58226202e+01 0.00000000e+00] [-2.25471905e-07 -9.20224498e-07 1.58226206e+01]] Unrelaxed Cell: [[15.82424622 0. 0. ] [ 0. 15.82424622 0. ] [ 0. 0. 15.82424622]] Supercell Size: 6 Unrelaxed Cell: [[18.98909546 0. 0. ] [ 0. 18.98909546 0. ] [ 0. 0. 18.98909546]] Unrelaxed Cell Vector: [18.989095464348793, 0.0, 18.989095464348793, 0.0, 0.0, 18.989095464348793] Unrelaxed Cell Energy: -3784.3173114266997 Energy of Unrelaxed Cell With Vacancy: -3784.3173114266997 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:28 -3771.706448* 0.6925 FIRE: 1 18:33:28 -3771.764864* 0.6107 FIRE: 2 18:33:28 -3771.853940* 0.4551 FIRE: 3 18:33:28 -3771.933269* 0.2442 FIRE: 4 18:33:28 -3771.971151* 0.1204 FIRE: 5 18:33:28 -3771.962550* 0.1815 FIRE: 6 18:33:28 -3771.964008* 0.1739 FIRE: 7 18:33:28 -3771.966672* 0.1598 FIRE: 8 18:33:28 -3771.970089* 0.1411 FIRE: 9 18:33:28 -3771.973694* 0.1172 FIRE: 10 18:33:28 -3771.976931* 0.0892 FIRE: 11 18:33:28 -3771.979359* 0.0576 FIRE: 12 18:33:28 -3771.980750* 0.0297 FIRE: 13 18:33:28 -3771.981165* 0.0309 FIRE: 14 18:33:28 -3771.981195* 0.0303 FIRE: 15 18:33:28 -3771.981252* 0.0291 FIRE: 16 18:33:28 -3771.981333* 0.0274 FIRE: 17 18:33:28 -3771.981431* 0.0251 FIRE: 18 18:33:28 -3771.981539* 0.0224 FIRE: 19 18:33:28 -3771.981650* 0.0193 FIRE: 20 18:33:28 -3771.981755* 0.0159 FIRE: 21 18:33:28 -3771.981857* 0.0118 FIRE: 22 18:33:28 -3771.981942* 0.0071 FIRE: 23 18:33:28 -3771.981996* 0.0079 FIRE: 24 18:33:28 -3771.982011* 0.0098 FIRE: 25 18:33:28 -3771.982012* 0.0098 FIRE: 26 18:33:28 -3771.982013* 0.0096 FIRE: 27 18:33:28 -3771.982016* 0.0094 FIRE: 28 18:33:28 -3771.982019* 0.0091 FIRE: 29 18:33:28 -3771.982022* 0.0087 FIRE: 30 18:33:28 -3771.982026* 0.0082 FIRE: 31 18:33:28 -3771.982030* 0.0077 FIRE: 32 18:33:28 -3771.982035* 0.0071 FIRE: 33 18:33:28 -3771.982041* 0.0063 FIRE: 34 18:33:28 -3771.982047* 0.0054 FIRE: 35 18:33:28 -3771.982052* 0.0044 FIRE: 36 18:33:28 -3771.982058* 0.0032 FIRE: 37 18:33:28 -3771.982062* 0.0019 FIRE: 38 18:33:28 -3771.982065* 0.0022 FIRE: 39 18:33:28 -3771.982068* 0.0027 FIRE: 40 18:33:28 -3771.982070* 0.0031 FIRE: 41 18:33:28 -3771.982072* 0.0030 FIRE: 42 18:33:28 -3771.982073* 0.0025 FIRE: 43 18:33:28 -3771.982074* 0.0024 FIRE: 44 18:33:28 -3771.982074* 0.0023 FIRE: 45 18:33:28 -3771.982074* 0.0023 FIRE: 46 18:33:28 -3771.982074* 0.0022 FIRE: 47 18:33:28 -3771.982075* 0.0020 FIRE: 48 18:33:28 -3771.982075* 0.0018 FIRE: 49 18:33:28 -3771.982076* 0.0016 FIRE: 50 18:33:28 -3771.982076* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575037 Iterations: 398 Function evaluations: 708 Current VFE: 3.5750365678823073 Energy of Supercell: -3784.3173114266997 Unrelaxed Cell Volume: 6847.197164400272 Current Relaxed Cell Volume: 6845.986945552663 Current Relaxation Volume: 1.2102188476092124 Current Cell: [[ 1.89879762e+01 0.00000000e+00 0.00000000e+00] [ 2.15436901e-07 1.89879767e+01 0.00000000e+00] [-5.56879178e-07 4.50548569e-07 1.89879771e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:34 -3771.982281* 0.0020 FIRE: 1 18:33:34 -3771.982282* 0.0017 FIRE: 2 18:33:34 -3771.982282* 0.0011 FIRE: 3 18:33:34 -3771.982283* 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575035 Iterations: 120 Function evaluations: 292 Current VFE: 3.575034608830265 Energy of Supercell: -3784.3173114266997 Unrelaxed Cell Volume: 6847.197164400272 Current Relaxed Cell Volume: 6845.985381375072 Current Relaxation Volume: 1.2117830252000203 Current Cell: [[ 1.89879747e+01 0.00000000e+00 0.00000000e+00] [ 2.19055042e-07 1.89879755e+01 0.00000000e+00] [-5.69726407e-07 4.50830611e-07 1.89879754e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:36 -3771.982283* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.575035 Iterations: 101 Function evaluations: 250 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:38 -3771.982283* 0.0005 FIRE: 1 18:33:38 -3771.982283* 0.0004 FIRE: 2 18:33:38 -3771.982283* 0.0004 FIRE: 3 18:33:38 -3771.982283* 0.0003 FIRE: 4 18:33:38 -3771.982283* 0.0001 FIRE: 5 18:33:38 -3771.982283* 0.0001 FIRE: 6 18:33:38 -3771.982283* 0.0001 FIRE: 7 18:33:39 -3771.982283* 0.0001 FIRE: 8 18:33:39 -3771.982283* 0.0001 FIRE: 9 18:33:39 -3771.982283* 0.0001 FIRE: 10 18:33:39 -3771.982284* 0.0001 FIRE: 11 18:33:39 -3771.982284* 0.0001 FIRE: 12 18:33:39 -3771.982284* 0.0000 FIRE: 13 18:33:39 -3771.982284* 0.0000 FIRE: 14 18:33:39 -3771.982284* 0.0000 FIRE: 15 18:33:39 -3771.982284* 0.0000 FIRE: 16 18:33:39 -3771.982284* 0.0000 FIRE: 17 18:33:39 -3771.982284* 0.0000 FIRE: 18 18:33:39 -3771.982284* 0.0000 FIRE: 19 18:33:39 -3771.982284* 0.0000 FIRE: 20 18:33:39 -3771.982284* 0.0000 Optimization terminated successfully. Current function value: 3.575034 Iterations: 174 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.5750341388297784 Vacancy Formation Energy (unrelaxed): 3.850869827720544 Unrelaxed Cell Volume: 6847.197164400272 Relaxed Cell Volume: 6845.985381375072 Relaxation Volume: 1.2117830252000203 Relaxed Cell Vector: [18.987975143746517, 2.2208661708237637e-07, 18.987974331759993, -5.709228268239093e-07, 4.578327221604854e-07, 18.987975036579584] Unrelaxed Cell Vector: [18.989095464348793, 0.0, 18.989095464348793, 0.0, 0.0, 18.989095464348793] Relaxed Cell: [[ 1.89879751e+01 0.00000000e+00 0.00000000e+00] [ 2.22086617e-07 1.89879743e+01 0.00000000e+00] [-5.70922827e-07 4.57832722e-07 1.89879750e+01]] Unrelaxed Cell: [[18.98909546 0. 0. ] [ 0. 18.98909546 0. ] [ 0. 0. 18.98909546]] Supercell Size: 7 Unrelaxed Cell: [[22.15394471 0. 0. ] [ 0. 22.15394471 0. ] [ 0. 0. 22.15394471]] Unrelaxed Cell Vector: [22.153944708406925, 0.0, 22.153944708406925, 0.0, 0.0, 22.153944708406925] Unrelaxed Cell Energy: -6009.355730643198 Energy of Unrelaxed Cell With Vacancy: -6009.355730643198 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:45 -5996.744867* 0.6925 FIRE: 1 18:33:45 -5996.803284* 0.6107 FIRE: 2 18:33:45 -5996.892359* 0.4551 FIRE: 3 18:33:45 -5996.971688* 0.2442 FIRE: 4 18:33:45 -5997.009575* 0.1204 FIRE: 5 18:33:45 -5997.001015* 0.1815 FIRE: 6 18:33:45 -5997.002479* 0.1739 FIRE: 7 18:33:45 -5997.005153* 0.1598 FIRE: 8 18:33:45 -5997.008585* 0.1412 FIRE: 9 18:33:45 -5997.012206* 0.1172 FIRE: 10 18:33:45 -5997.015457* 0.0892 FIRE: 11 18:33:45 -5997.017896* 0.0576 FIRE: 12 18:33:45 -5997.019292* 0.0300 FIRE: 13 18:33:45 -5997.019709* 0.0312 FIRE: 14 18:33:45 -5997.019739* 0.0306 FIRE: 15 18:33:45 -5997.019798* 0.0294 FIRE: 16 18:33:45 -5997.019880* 0.0277 FIRE: 17 18:33:45 -5997.019980* 0.0254 FIRE: 18 18:33:45 -5997.020091* 0.0227 FIRE: 19 18:33:45 -5997.020204* 0.0196 FIRE: 20 18:33:45 -5997.020313* 0.0162 FIRE: 21 18:33:45 -5997.020419* 0.0120 FIRE: 22 18:33:45 -5997.020510* 0.0073 FIRE: 23 18:33:45 -5997.020571* 0.0077 FIRE: 24 18:33:45 -5997.020594* 0.0097 FIRE: 25 18:33:45 -5997.020595* 0.0096 FIRE: 26 18:33:45 -5997.020597* 0.0094 FIRE: 27 18:33:45 -5997.020599* 0.0092 FIRE: 28 18:33:45 -5997.020603* 0.0089 FIRE: 29 18:33:45 -5997.020607* 0.0085 FIRE: 30 18:33:45 -5997.020611* 0.0081 FIRE: 31 18:33:45 -5997.020617* 0.0076 FIRE: 32 18:33:45 -5997.020622* 0.0070 FIRE: 33 18:33:45 -5997.020629* 0.0063 FIRE: 34 18:33:45 -5997.020637* 0.0054 FIRE: 35 18:33:45 -5997.020644* 0.0044 FIRE: 36 18:33:45 -5997.020652* 0.0032 FIRE: 37 18:33:45 -5997.020659* 0.0020 FIRE: 38 18:33:45 -5997.020666* 0.0023 FIRE: 39 18:33:45 -5997.020673* 0.0026 FIRE: 40 18:33:45 -5997.020679* 0.0027 FIRE: 41 18:33:45 -5997.020685* 0.0025 FIRE: 42 18:33:45 -5997.020691* 0.0022 FIRE: 43 18:33:45 -5997.020695* 0.0020 FIRE: 44 18:33:45 -5997.020695* 0.0018 FIRE: 45 18:33:45 -5997.020695* 0.0017 FIRE: 46 18:33:45 -5997.020696* 0.0017 FIRE: 47 18:33:45 -5997.020696* 0.0016 FIRE: 48 18:33:45 -5997.020696* 0.0015 FIRE: 49 18:33:45 -5997.020697* 0.0014 FIRE: 50 18:33:46 -5997.020698* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574911 Iterations: 257 Function evaluations: 500 Current VFE: 3.5749105048143974 Energy of Supercell: -6009.355730643198 Unrelaxed Cell Volume: 10873.095497172637 Current Relaxed Cell Volume: 10871.88601360197 Current Relaxation Volume: 1.2094835706666345 Current Cell: [[2.21531227e+01 0.00000000e+00 0.00000000e+00] [2.31299626e-05 2.21531228e+01 0.00000000e+00] [1.83283636e-05 2.48896295e-05 2.21531242e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:53 -5997.020826* 0.0018 FIRE: 1 18:33:53 -5997.020827* 0.0015 FIRE: 2 18:33:53 -5997.020828* 0.0011 FIRE: 3 18:33:53 -5997.020829* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574908 Iterations: 265 Function evaluations: 497 Current VFE: 3.5749081181302245 Energy of Supercell: -6009.355730643198 Unrelaxed Cell Volume: 10873.095497172637 Current Relaxed Cell Volume: 10871.886391904438 Current Relaxation Volume: 1.2091052681989822 Current Cell: [[ 2.21531237e+01 0.00000000e+00 0.00000000e+00] [-1.46303153e-06 2.21531233e+01 0.00000000e+00] [ 8.71232256e-07 -1.17651601e-06 2.21531235e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:01 -5997.020829* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.574908 Iterations: 111 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:04 -5997.020829* 0.0007 FIRE: 1 18:34:04 -5997.020829* 0.0006 FIRE: 2 18:34:04 -5997.020829* 0.0004 FIRE: 3 18:34:04 -5997.020829* 0.0003 FIRE: 4 18:34:04 -5997.020829* 0.0001 FIRE: 5 18:34:04 -5997.020830* 0.0002 FIRE: 6 18:34:04 -5997.020830* 0.0003 FIRE: 7 18:34:04 -5997.020830* 0.0003 FIRE: 8 18:34:04 -5997.020830* 0.0003 FIRE: 9 18:34:04 -5997.020830* 0.0002 FIRE: 10 18:34:04 -5997.020830* 0.0002 FIRE: 11 18:34:04 -5997.020830* 0.0002 FIRE: 12 18:34:04 -5997.020830* 0.0001 FIRE: 13 18:34:04 -5997.020830* 0.0001 FIRE: 14 18:34:04 -5997.020830* 0.0001 FIRE: 15 18:34:04 -5997.020830* 0.0000 FIRE: 16 18:34:04 -5997.020830* 0.0000 FIRE: 17 18:34:04 -5997.020830* 0.0000 FIRE: 18 18:34:04 -5997.020830* 0.0000 FIRE: 19 18:34:04 -5997.020830* 0.0000 FIRE: 20 18:34:04 -5997.020830* 0.0000 Optimization terminated successfully. Current function value: 3.574907 Iterations: 173 Function evaluations: 406 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.5749071723985253 Vacancy Formation Energy (unrelaxed): 3.850869827708266 Unrelaxed Cell Volume: 10873.095497172637 Relaxed Cell Volume: 10871.886391904438 Relaxation Volume: 1.2091052681989822 Relaxed Cell Vector: [22.153123143401253, -1.4855425010546492e-06, 22.15312311532398, 8.931229031389731e-07, -1.2060761272831522e-06, 22.15312354259794] Unrelaxed Cell Vector: [22.153944708406925, 0.0, 22.153944708406925, 0.0, 0.0, 22.153944708406925] Relaxed Cell: [[ 2.21531231e+01 0.00000000e+00 0.00000000e+00] [-1.48554250e-06 2.21531231e+01 0.00000000e+00] [ 8.93122903e-07 -1.20607613e-06 2.21531235e+01]] Unrelaxed Cell: [[22.15394471 0. 0. ] [ 0. 22.15394471 0. ] [ 0. 0. 22.15394471]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.8508698277269104, 3.850869827720544, 3.850869827708266] Formation Energy By Size: [3.5757640971428373, 3.5750341388297784, 3.5749071723985253] Relaxation Volume By Size: [1.2199874100997476, 1.2117830252000203, 1.2091052681989822] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.85086983 3.85086983] Fitting Results: (array([3.85086983e+00, 1.88893510e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.5757641 3.57503414] Fitting Results: (array([3.57403145, 0.21658104]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.21998741 1.21178303] Fitting Results: (array([1.20051327, 2.43426805]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.85086983 3.85086983] Fitting Results: (array([3.85086983e+00, 7.16232322e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.57503414 3.57490717] Fitting Results: (array([3.57469123, 0.07406842]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.21178303 1.20910527] Fitting Results: (array([1.20455097, 1.56212331]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.85086983 3.85086983 3.85086983] Fitting Results: (array([3.85086983e+00, 3.41986872e-09]), array([2.31200441e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.5757641 3.57503414 3.57490717] Fitting Results: (array([3.57432723, 0.17521476]), array([1.68843131e-08]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.21998741 1.21178303 1.20910527] Fitting Results: (array([1.20232336, 2.18111583]), array([6.32344679e-07]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.85086983 3.85086983 3.85086983] Fitting Results: (array([ 3.85086983e+00, 3.54464173e-08, -1.36529621e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.5757641 3.57503414 3.57490717] Fitting Results: (array([ 3.57538294, -0.69026619, 3.68955726]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.21998741 1.21178303 1.20910527] Fitting Results: (array([ 1.20878405, -3.11543012, 22.57924888]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [3.85086983 3.85086983 3.85086983] Fitting Results: (array([ 3.85086983e+00, 2.00649744e-08, -3.20060437e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [3.5757641 3.57503414 3.57490717] Fitting Results: (array([ 3.57519313, -0.27460024, 8.64926819]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.21998741 1.21178303 1.20910527] Fitting Results: (array([ 1.20762251, -0.57164932, 52.9315485 ]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [3.85086983 3.85086983 3.85086983] Fitting Results: (array([ 3.85086983e+00, 1.49883199e-08, -1.03717872e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [3.5757641 3.57503414 3.57490717] Fitting Results: (array([ 3.57506954, -0.13740944, 28.02857166]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.21998741 1.21178303 1.20910527] Fitting Results: (array([ 1.20686617, 0.26792706, 171.52846558]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[3.850869827711799, 3.8508698276873843], [3.8508698277008544], [3.8508698276617874], [3.850869827668811], [3.8508698276733857]] Formation Energy Fits By Size: [[3.574031448839313, 3.5746912294918283], [3.5743272269037516], [3.5753829350146225], [3.5751931332111044], [3.575069544086159]] Relaxation Volume Fits By Size: [[1.2005132657223734, 1.2045509728271382], [1.2023233600130494], [1.2087840528563272], [1.2076225091104713], [1.2068661718551]] [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" 3.8508698276873843 "source-unit" "eV" "source-std-uncert-value" 9.457316995220651e-07 } "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" [ "bcc" ] } "host-a" { "source-value" 3.164849244058132 "source-unit" "angstrom" } "host-b" { "source-value" 3.164849244058132 "source-unit" "angstrom" } "host-c" { "source-value" 3.164849244058132 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.759993776447278 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.164849244058132 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.164849244058132 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.164849244058132 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "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" 3.5746912294918283 "source-unit" "eV" "source-std-uncert-value" 0.0006917061693178845 } "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" [ "bcc" ] } "host-a" { "source-value" 3.164849244058132 "source-unit" "angstrom" } "host-b" { "source-value" 3.164849244058132 "source-unit" "angstrom" } "host-c" { "source-value" 3.164849244058132 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.759993776447278 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.164849244058132 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.164849244058132 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.164849244058132 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.2045509728271382 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004246182688415831 } "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" [ "bcc" ] } "host-a" { "source-value" 3.164849244058132 "source-unit" "angstrom" } "host-b" { "source-value" 3.164849244058132 "source-unit" "angstrom" } "host-c" { "source-value" 3.164849244058132 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } ]