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: Ru hcp LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [2.83987979287094, 4.637596818682605] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.19939896 0. 0. ] [-7.09969948 12.29704022 0. ] [ 0. 0. 23.18798409]] Unrelaxed Cell Vector: [14.1993989643547, -7.09969948217735, 12.297040221601618, 0.0, 0.0, 23.18798409341302] Unrelaxed Cell Energy: -4083.848735506719 Energy of Unrelaxed Cell With Vacancy: -4083.848735506719 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:40 -4051.177946* 1.7794 FIRE: 1 16:36:40 -4051.351481* 0.5089 FIRE: 2 16:36:40 -4051.370860* 0.3361 FIRE: 3 16:36:40 -4051.384016* 0.1450 FIRE: 4 16:36:40 -4051.380039* 0.3375 FIRE: 5 16:36:40 -4051.381927* 0.3028 FIRE: 6 16:36:40 -4051.384908* 0.2375 FIRE: 7 16:36:40 -4051.387741* 0.1495 FIRE: 8 16:36:40 -4051.389283* 0.0605 FIRE: 9 16:36:40 -4051.389101* 0.0691 FIRE: 10 16:36:40 -4051.389137* 0.0671 FIRE: 11 16:36:40 -4051.389206* 0.0631 FIRE: 12 16:36:40 -4051.389301* 0.0578 FIRE: 13 16:36:40 -4051.389412* 0.0530 FIRE: 14 16:36:40 -4051.389528* 0.0471 FIRE: 15 16:36:40 -4051.389640* 0.0405 FIRE: 16 16:36:40 -4051.389737* 0.0333 FIRE: 17 16:36:40 -4051.389819* 0.0250 FIRE: 18 16:36:40 -4051.389877* 0.0175 FIRE: 19 16:36:40 -4051.389910* 0.0248 FIRE: 20 16:36:40 -4051.389929* 0.0304 FIRE: 21 16:36:40 -4051.389955* 0.0331 FIRE: 22 16:36:40 -4051.390005* 0.0330 FIRE: 23 16:36:40 -4051.390085* 0.0276 FIRE: 24 16:36:40 -4051.390176* 0.0189 FIRE: 25 16:36:40 -4051.390236* 0.0140 FIRE: 26 16:36:40 -4051.390229* 0.0180 FIRE: 27 16:36:40 -4051.390232* 0.0174 FIRE: 28 16:36:40 -4051.390238* 0.0160 FIRE: 29 16:36:40 -4051.390246* 0.0141 FIRE: 30 16:36:40 -4051.390254* 0.0119 FIRE: 31 16:36:40 -4051.390262* 0.0094 FIRE: 32 16:36:40 -4051.390268* 0.0072 FIRE: 33 16:36:40 -4051.390272* 0.0057 FIRE: 34 16:36:40 -4051.390274* 0.0054 FIRE: 35 16:36:40 -4051.390275* 0.0059 FIRE: 36 16:36:40 -4051.390276* 0.0062 FIRE: 37 16:36:41 -4051.390278* 0.0059 FIRE: 38 16:36:41 -4051.390280* 0.0049 FIRE: 39 16:36:41 -4051.390282* 0.0039 FIRE: 40 16:36:41 -4051.390282* 0.0038 FIRE: 41 16:36:41 -4051.390282* 0.0037 FIRE: 42 16:36:41 -4051.390283* 0.0034 FIRE: 43 16:36:41 -4051.390283* 0.0031 FIRE: 44 16:36:41 -4051.390283* 0.0028 FIRE: 45 16:36:41 -4051.390284* 0.0024 FIRE: 46 16:36:41 -4051.390284* 0.0020 FIRE: 47 16:36:41 -4051.390284* 0.0019 FIRE: 48 16:36:41 -4051.390285* 0.0016 FIRE: 49 16:36:41 -4051.390285* 0.0014 FIRE: 50 16:36:41 -4051.390285* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.122697 Iterations: 369 Function evaluations: 678 Current VFE: 16.122697390240774 Energy of Supercell: -4083.848735506719 Unrelaxed Cell Volume: 4048.8673559233025 Current Relaxed Cell Volume: 4048.271154958169 Current Relaxation Volume: 0.5962009651334483 Current Cell: [[ 1.41987218e+01 0.00000000e+00 0.00000000e+00] [-7.09936075e+00 1.22964533e+01 0.00000000e+00] [ 5.83319136e-07 2.09038954e-07 2.31867819e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:43 -4051.390643* 0.0026 FIRE: 1 16:37:43 -4051.390644* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.122697 Iterations: 173 Function evaluations: 369 Current VFE: 16.122696547038686 Energy of Supercell: -4083.848735506719 Unrelaxed Cell Volume: 4048.8673559233025 Current Relaxed Cell Volume: 4048.2703685192296 Current Relaxation Volume: 0.5969874040729337 Current Cell: [[ 1.41987206e+01 0.00000000e+00 0.00000000e+00] [-7.09936087e+00 1.22964528e+01 0.00000000e+00] [ 6.04338045e-07 2.06535883e-07 2.31867805e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:38:01 -4051.390644* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.122697 Iterations: 159 Function evaluations: 341 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:38:22 -4051.390644* 0.0009 FIRE: 1 16:38:22 -4051.390644* 0.0008 FIRE: 2 16:38:22 -4051.390644* 0.0006 FIRE: 3 16:38:22 -4051.390644* 0.0006 FIRE: 4 16:38:22 -4051.390645* 0.0004 FIRE: 5 16:38:22 -4051.390645* 0.0003 FIRE: 6 16:38:22 -4051.390645* 0.0004 FIRE: 7 16:38:22 -4051.390645* 0.0003 FIRE: 8 16:38:22 -4051.390645* 0.0003 FIRE: 9 16:38:22 -4051.390645* 0.0002 FIRE: 10 16:38:22 -4051.390645* 0.0001 FIRE: 11 16:38:22 -4051.390645* 0.0001 FIRE: 12 16:38:22 -4051.390645* 0.0001 FIRE: 13 16:38:22 -4051.390645* 0.0001 FIRE: 14 16:38:22 -4051.390645* 0.0001 FIRE: 15 16:38:22 -4051.390645* 0.0001 FIRE: 16 16:38:22 -4051.390645* 0.0001 FIRE: 17 16:38:22 -4051.390645* 0.0001 FIRE: 18 16:38:22 -4051.390645* 0.0000 FIRE: 19 16:38:22 -4051.390645* 0.0000 FIRE: 20 16:38:22 -4051.390645* 0.0000 Optimization terminated successfully. Current function value: 16.122696 Iterations: 191 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 16.12269595621774 Vacancy Formation Energy (unrelaxed): 16.33539494201341 Unrelaxed Cell Volume: 4048.8673559233025 Relaxed Cell Volume: 4048.2703685192296 Relaxation Volume: 0.5969874040729337 Relaxed Cell Vector: [14.198720730948517, -7.099360494875414, 12.296452293335793, 6.204920780093073e-07, 2.0264232025038635e-07, 23.18677869145435] Unrelaxed Cell Vector: [14.1993989643547, -7.09969948217735, 12.297040221601618, 0.0, 0.0, 23.18798409341302] Relaxed Cell: [[ 1.41987207e+01 0.00000000e+00 0.00000000e+00] [-7.09936049e+00 1.22964523e+01 0.00000000e+00] [ 6.20492078e-07 2.02642320e-07 2.31867787e+01]] Unrelaxed Cell: [[14.19939896 0. 0. ] [-7.09969948 12.29704022 0. ] [ 0. 0. 23.18798409]] Supercell Size: 6 Unrelaxed Cell: [[17.03927876 0. 0. ] [-8.51963938 14.75644827 0. ] [ 0. 0. 27.82558091]] Unrelaxed Cell Vector: [17.039278757225638, -8.519639378612819, 14.756448265921943, 0.0, 0.0, 27.825580912095628] Unrelaxed Cell Energy: -7056.890614959559 Energy of Unrelaxed Cell With Vacancy: -7056.890614959559 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:38:41 -7024.219825* 1.7794 FIRE: 1 16:38:41 -7024.393472* 0.4863 FIRE: 2 16:38:42 -7024.412781* 0.3376 FIRE: 3 16:38:42 -7024.426289* 0.1417 FIRE: 4 16:38:42 -7024.423313* 0.3414 FIRE: 5 16:38:42 -7024.425228* 0.3078 FIRE: 6 16:38:42 -7024.428263* 0.2445 FIRE: 7 16:38:42 -7024.431173* 0.1593 FIRE: 8 16:38:42 -7024.432821* 0.0685 FIRE: 9 16:38:42 -7024.432784* 0.0766 FIRE: 10 16:38:42 -7024.432824* 0.0755 FIRE: 11 16:38:42 -7024.432900* 0.0732 FIRE: 12 16:38:42 -7024.433006* 0.0698 FIRE: 13 16:38:42 -7024.433131* 0.0655 FIRE: 14 16:38:42 -7024.433265* 0.0602 FIRE: 15 16:38:42 -7024.433396* 0.0541 FIRE: 16 16:38:42 -7024.433515* 0.0474 FIRE: 17 16:38:42 -7024.433624* 0.0393 FIRE: 18 16:38:42 -7024.433714* 0.0302 FIRE: 19 16:38:42 -7024.433782* 0.0266 FIRE: 20 16:38:42 -7024.433836* 0.0327 FIRE: 21 16:38:42 -7024.433895* 0.0359 FIRE: 22 16:38:42 -7024.433971* 0.0345 FIRE: 23 16:38:42 -7024.434067* 0.0272 FIRE: 24 16:38:42 -7024.434158* 0.0148 FIRE: 25 16:38:42 -7024.434196* 0.0119 FIRE: 26 16:38:42 -7024.434198* 0.0117 FIRE: 27 16:38:42 -7024.434200* 0.0114 FIRE: 28 16:38:42 -7024.434204* 0.0108 FIRE: 29 16:38:42 -7024.434209* 0.0101 FIRE: 30 16:38:42 -7024.434215* 0.0093 FIRE: 31 16:38:42 -7024.434221* 0.0084 FIRE: 32 16:38:42 -7024.434227* 0.0073 FIRE: 33 16:38:42 -7024.434234* 0.0062 FIRE: 34 16:38:42 -7024.434241* 0.0058 FIRE: 35 16:38:42 -7024.434249* 0.0059 FIRE: 36 16:38:42 -7024.434257* 0.0056 FIRE: 37 16:38:42 -7024.434265* 0.0047 FIRE: 38 16:38:42 -7024.434273* 0.0033 FIRE: 39 16:38:43 -7024.434279* 0.0032 FIRE: 40 16:38:43 -7024.434283* 0.0032 FIRE: 41 16:38:43 -7024.434286* 0.0038 FIRE: 42 16:38:43 -7024.434288* 0.0041 FIRE: 43 16:38:43 -7024.434289* 0.0039 FIRE: 44 16:38:43 -7024.434289* 0.0039 FIRE: 45 16:38:43 -7024.434289* 0.0037 FIRE: 46 16:38:43 -7024.434290* 0.0035 FIRE: 47 16:38:43 -7024.434291* 0.0032 FIRE: 48 16:38:43 -7024.434292* 0.0029 FIRE: 49 16:38:43 -7024.434292* 0.0025 FIRE: 50 16:38:43 -7024.434293* 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.120716 Iterations: 284 Function evaluations: 548 Current VFE: 16.120715815094627 Energy of Supercell: -7056.890614959559 Unrelaxed Cell Volume: 6996.442791035448 Current Relaxed Cell Volume: 6995.84160598423 Current Relaxation Volume: 0.6011850512177261 Current Cell: [[ 1.70387964e+01 0.00000000e+00 0.00000000e+00] [-8.51939826e+00 1.47560310e+01 0.00000000e+00] [-2.84072599e-07 7.33576928e-07 2.78247645e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:39:16 -7024.434504* 0.0026 FIRE: 1 16:39:16 -7024.434506* 0.0015 FIRE: 2 16:39:16 -7024.434506* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.120714 Iterations: 152 Function evaluations: 340 Current VFE: 16.120713616154717 Energy of Supercell: -7056.890614959559 Unrelaxed Cell Volume: 6996.442791035448 Current Relaxed Cell Volume: 6995.840353995053 Current Relaxation Volume: 0.6024370403947614 Current Cell: [[ 1.70387955e+01 0.00000000e+00 0.00000000e+00] [-8.51939771e+00 1.47560297e+01 0.00000000e+00] [-2.82801331e-07 7.51844871e-07 2.78247633e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:39:38 -7024.434506* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.120714 Iterations: 139 Function evaluations: 318 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:39:57 -7024.434506* 0.0010 FIRE: 1 16:39:57 -7024.434507* 0.0002 FIRE: 2 16:39:57 -7024.434507* 0.0007 FIRE: 3 16:39:57 -7024.434507* 0.0005 FIRE: 4 16:39:57 -7024.434507* 0.0002 FIRE: 5 16:39:57 -7024.434507* 0.0002 FIRE: 6 16:39:57 -7024.434507* 0.0002 FIRE: 7 16:39:57 -7024.434507* 0.0001 FIRE: 8 16:39:57 -7024.434507* 0.0001 FIRE: 9 16:39:58 -7024.434507* 0.0001 FIRE: 10 16:39:58 -7024.434507* 0.0001 FIRE: 11 16:39:58 -7024.434507* 0.0001 FIRE: 12 16:39:58 -7024.434507* 0.0001 FIRE: 13 16:39:58 -7024.434507* 0.0001 FIRE: 14 16:39:58 -7024.434507* 0.0001 FIRE: 15 16:39:58 -7024.434507* 0.0001 FIRE: 16 16:39:58 -7024.434507* 0.0000 FIRE: 17 16:39:58 -7024.434507* 0.0000 FIRE: 18 16:39:58 -7024.434507* 0.0001 FIRE: 19 16:39:58 -7024.434507* 0.0001 FIRE: 20 16:39:58 -7024.434507* 0.0001 Optimization terminated successfully. Current function value: 16.120713 Iterations: 200 Function evaluations: 463 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 16.12071341662795 Vacancy Formation Energy (unrelaxed): 16.335394942078892 Unrelaxed Cell Volume: 6996.442791035448 Relaxed Cell Volume: 6995.840353995053 Relaxation Volume: 0.6024370403947614 Relaxed Cell Vector: [17.03879553437477, -8.519397713375394, 14.756029700882216, -2.856116342356361e-07, 7.556744117742782e-07, 27.824763609965977] Unrelaxed Cell Vector: [17.039278757225638, -8.519639378612819, 14.756448265921943, 0.0, 0.0, 27.825580912095628] Relaxed Cell: [[ 1.70387955e+01 0.00000000e+00 0.00000000e+00] [-8.51939771e+00 1.47560297e+01 0.00000000e+00] [-2.85611634e-07 7.55674412e-07 2.78247636e+01]] Unrelaxed Cell: [[17.03927876 0. 0. ] [-8.51963938 14.75644827 0. ] [ 0. 0. 27.82558091]] Supercell Size: 7 Unrelaxed Cell: [[19.87915855 0. 0. ] [-9.93957928 17.21585631 0. ] [ 0. 0. 32.46317773]] Unrelaxed Cell Vector: [19.87915855009658, -9.93957927504829, 17.215856310242266, 0.0, 0.0, 32.463177730778234] Unrelaxed Cell Energy: -11206.080930228596 Energy of Unrelaxed Cell With Vacancy: -11206.080930228596 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:40:27 -11173.410140* 1.7794 FIRE: 1 16:40:27 -11173.583821* 0.4849 FIRE: 2 16:40:27 -11173.603133* 0.3349 FIRE: 3 16:40:27 -11173.616641* 0.1413 FIRE: 4 16:40:27 -11173.613764* 0.3407 FIRE: 5 16:40:27 -11173.615707* 0.3071 FIRE: 6 16:40:27 -11173.618794* 0.2439 FIRE: 7 16:40:27 -11173.621775* 0.1590 FIRE: 8 16:40:27 -11173.623506* 0.0688 FIRE: 9 16:40:27 -11173.623570* 0.0790 FIRE: 10 16:40:27 -11173.623613* 0.0780 FIRE: 11 16:40:27 -11173.623695* 0.0760 FIRE: 12 16:40:27 -11173.623810* 0.0730 FIRE: 13 16:40:27 -11173.623947* 0.0691 FIRE: 14 16:40:27 -11173.624095* 0.0644 FIRE: 15 16:40:27 -11173.624243* 0.0590 FIRE: 16 16:40:27 -11173.624382* 0.0529 FIRE: 17 16:40:27 -11173.624517* 0.0457 FIRE: 18 16:40:27 -11173.624638* 0.0374 FIRE: 19 16:40:27 -11173.624744* 0.0303 FIRE: 20 16:40:27 -11173.624841* 0.0356 FIRE: 21 16:40:27 -11173.624944* 0.0388 FIRE: 22 16:40:27 -11173.625068* 0.0372 FIRE: 23 16:40:27 -11173.625208* 0.0295 FIRE: 24 16:40:27 -11173.625332* 0.0155 FIRE: 25 16:40:27 -11173.625385* 0.0071 FIRE: 26 16:40:27 -11173.625386* 0.0070 FIRE: 27 16:40:27 -11173.625389* 0.0068 FIRE: 28 16:40:27 -11173.625392* 0.0065 FIRE: 29 16:40:27 -11173.625396* 0.0061 FIRE: 30 16:40:28 -11173.625401* 0.0056 FIRE: 31 16:40:28 -11173.625406* 0.0051 FIRE: 32 16:40:28 -11173.625410* 0.0046 FIRE: 33 16:40:28 -11173.625416* 0.0041 FIRE: 34 16:40:28 -11173.625421* 0.0040 FIRE: 35 16:40:28 -11173.625428* 0.0038 FIRE: 36 16:40:28 -11173.625435* 0.0035 FIRE: 37 16:40:28 -11173.625442* 0.0030 FIRE: 38 16:40:28 -11173.625450* 0.0027 FIRE: 39 16:40:28 -11173.625458* 0.0025 FIRE: 40 16:40:28 -11173.625465* 0.0030 FIRE: 41 16:40:28 -11173.625471* 0.0032 FIRE: 42 16:40:28 -11173.625477* 0.0031 FIRE: 43 16:40:28 -11173.625482* 0.0031 FIRE: 44 16:40:28 -11173.625484* 0.0020 FIRE: 45 16:40:28 -11173.625484* 0.0019 FIRE: 46 16:40:28 -11173.625485* 0.0017 FIRE: 47 16:40:28 -11173.625485* 0.0014 FIRE: 48 16:40:28 -11173.625485* 0.0011 FIRE: 49 16:40:28 -11173.625485* 0.0011 FIRE: 50 16:40:28 -11173.625486* 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: 16.119915 Iterations: 302 Function evaluations: 558 Current VFE: 16.119915479486735 Energy of Supercell: -11206.080930228596 Unrelaxed Cell Volume: 11110.092024653533 Current Relaxed Cell Volume: 11109.488321971134 Current Relaxation Volume: 0.6037026823996712 Current Cell: [[ 1.98788000e+01 0.00000000e+00 0.00000000e+00] [-9.93940022e+00 1.72155458e+01 0.00000000e+00] [-4.12050314e-07 2.56361089e-07 3.24625848e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:21 -11173.625620* 0.0014 FIRE: 1 16:41:21 -11173.625620* 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.119915 Iterations: 162 Function evaluations: 347 Current VFE: 16.11991489713546 Energy of Supercell: -11206.080930228596 Unrelaxed Cell Volume: 11110.092024653533 Current Relaxed Cell Volume: 11109.488047278255 Current Relaxation Volume: 0.6039773752781912 Current Cell: [[ 1.98787997e+01 0.00000000e+00 0.00000000e+00] [-9.93939988e+00 1.72155457e+01 0.00000000e+00] [-4.15484075e-07 2.64906463e-07 3.24625848e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:53 -11173.625620* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 16.119915 Iterations: 142 Function evaluations: 327 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:23 -11173.625620* 0.0008 FIRE: 1 16:42:23 -11173.625621* 0.0010 FIRE: 2 16:42:23 -11173.625621* 0.0005 FIRE: 3 16:42:23 -11173.625621* 0.0003 FIRE: 4 16:42:23 -11173.625621* 0.0007 FIRE: 5 16:42:23 -11173.625621* 0.0006 FIRE: 6 16:42:23 -11173.625621* 0.0004 FIRE: 7 16:42:23 -11173.625621* 0.0003 FIRE: 8 16:42:23 -11173.625621* 0.0003 FIRE: 9 16:42:23 -11173.625621* 0.0003 FIRE: 10 16:42:23 -11173.625621* 0.0004 FIRE: 11 16:42:23 -11173.625621* 0.0005 FIRE: 12 16:42:23 -11173.625621* 0.0004 FIRE: 13 16:42:24 -11173.625621* 0.0002 FIRE: 14 16:42:24 -11173.625621* 0.0001 FIRE: 15 16:42:24 -11173.625621* 0.0003 FIRE: 16 16:42:24 -11173.625621* 0.0004 FIRE: 17 16:42:24 -11173.625621* 0.0002 FIRE: 18 16:42:24 -11173.625621* 0.0001 FIRE: 19 16:42:24 -11173.625621* 0.0001 FIRE: 20 16:42:24 -11173.625621* 0.0001 Optimization terminated successfully. Current function value: 16.119914 Iterations: 193 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 16.11991407557798 Vacancy Formation Energy (unrelaxed): 16.335394941999766 Unrelaxed Cell Volume: 11110.092024653533 Relaxed Cell Volume: 11109.488047278255 Relaxation Volume: 0.6039773752781912 Relaxed Cell Vector: [19.87880011268927, -9.939400125853652, 17.21554606751304, -4.2312991674268655e-07, 2.7086213798956943e-07, 32.46258313053596] Unrelaxed Cell Vector: [19.87915855009658, -9.93957927504829, 17.215856310242266, 0.0, 0.0, 32.463177730778234] Relaxed Cell: [[ 1.98788001e+01 0.00000000e+00 0.00000000e+00] [-9.93940013e+00 1.72155461e+01 0.00000000e+00] [-4.23129917e-07 2.70862138e-07 3.24625831e+01]] Unrelaxed Cell: [[19.87915855 0. 0. ] [-9.93957928 17.21585631 0. ] [ 0. 0. 32.46317773]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [16.33539494201341, 16.335394942078892, 16.335394941999766] Formation Energy By Size: [16.12269595621774, 16.12071341662795, 16.11991407557798] Relaxation Volume By Size: [0.5969874040729337, 0.6024370403947614, 0.6039773752781912] [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: [16.33539494 16.33539494] Fitting Results: (array([ 1.63353949e+01, -1.94301116e-08]), 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: [16.12269596 16.12071342] Fitting Results: (array([16.11799015, 0.58822603]), 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: [0.5969874 0.60243704] Fitting Results: (array([ 0.6099228 , -1.61692506]), 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: [16.33539494 16.33539494] Fitting Results: (array([1.63353949e+01, 4.61577640e-08]), 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: [16.12071342 16.11991408] Fitting Results: (array([16.11855457, 0.46631165]), 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: [0.60243704 0.60397738] Fitting Results: (array([ 0.60659716, -0.89858528]), 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: [16.33539494 16.33539494 16.33539494] Fitting Results: (array([ 1.63353949e+01, -3.90639043e-10]), array([3.57626711e-21]), 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: [16.12269596 16.12071342 16.11991408] Fitting Results: (array([16.11824318, 0.55283868]), array([1.2356248e-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: [0.5969874 0.60243704 0.60397738] Fitting Results: (array([ 0.60843193, -1.40841689]), array([4.28979538e-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: [16.33539494 16.33539494 16.33539494] Fitting Results: (array([ 1.63353949e+01, 3.97928143e-07, -1.69803849e-06]), 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: [16.12269596 16.12071342 16.11991408] Fitting Results: (array([16.1191463 , -0.18754889, 3.15628248]), 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: [0.5969874 0.60243704 0.60397738] Fitting Results: (array([ 0.60311059, 2.95406964, -18.59734059]), 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: [16.33539494 16.33539494 16.33539494] Fitting Results: (array([ 1.63353949e+01, 2.06626929e-07, -3.98063759e-06]), 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: [16.12269596 16.12071342 16.11991408] Fitting Results: (array([16.11898393, 0.16803826, 7.39913538]), 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: [0.5969874 0.60243704 0.60397738] Fitting Results: (array([ 0.60406729, 0.85889109, -43.59693456]), 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: [16.33539494 16.33539494 16.33539494] Fitting Results: (array([ 1.63353949e+01, 1.43487849e-07, -1.28995406e-05]), 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: [16.12269596 16.12071342 16.11991408] Fitting Results: (array([16.1188782 , 0.28540001, 23.97742697]), 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: [0.5969874 0.60243704 0.60397738] Fitting Results: (array([ 0.60469025, 0.16737615, -141.27898202]), 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: [[16.335394942168843, 16.335394941865196], [16.33539494203272], [16.33539494154685], [16.3353949416342], [16.33539494169109]] Formation Energy Fits By Size: [[16.117990147960658, 16.118554566390635], [16.118243175372292], [16.1191462953898], [16.118983926827553], [16.118878200811498]] Relaxation Volume Fits By Size: [[0.6099228045730962, 0.6065971574421347], [0.608431925039647], [0.6031105919016105], [0.6040672944373974], [0.6046902496835561]] [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" 16.335394941865196 "source-unit" "eV" "source-std-uncert-value" 8.215575397267657e-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" [ "hcp" ] } "host-a" { "source-value" 2.83987979287094 "source-unit" "angstrom" } "host-b" { "source-value" 2.83987979287094 "source-unit" "angstrom" } "host-c" { "source-value" 4.637596818682605 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ru" ] } "reservoir-cohesive-potential-energy" { "source-value" 16.33539494203119 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.83987979287094 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.83987979287094 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.637596818682605 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ru" ] } } { "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" 16.118554566390635 "source-unit" "eV" "source-std-uncert-value" 0.000591729569490618 } "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" [ "hcp" ] } "host-a" { "source-value" 2.83987979287094 "source-unit" "angstrom" } "host-b" { "source-value" 2.83987979287094 "source-unit" "angstrom" } "host-c" { "source-value" 4.637596818682605 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ru" ] } "reservoir-cohesive-potential-energy" { "source-value" 16.33539494203119 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.83987979287094 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.83987979287094 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.637596818682605 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ru" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.6065971574421347 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003486818180437234 } "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" [ "hcp" ] } "host-a" { "source-value" 2.83987979287094 "source-unit" "angstrom" } "host-b" { "source-value" 2.83987979287094 "source-unit" "angstrom" } "host-c" { "source-value" 4.637596818682605 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ru" ] } } ]