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_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000 [3.143073618412018] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.71536809 0. 0. ] [ 0. 15.71536809 0. ] [ 0. 0. 15.71536809]] Unrelaxed Cell Vector: [15.715368092060089, 0.0, 15.715368092060089, 0.0, 0.0, 15.715368092060089] Unrelaxed Cell Energy: -2225.1600231027596 Energy of Unrelaxed Cell With Vacancy: -2225.1600231027596 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:12 -2212.263555* 0.6697 FIRE: 1 18:33:12 -2212.297166* 0.5986 FIRE: 2 18:33:12 -2212.351071* 0.4657 FIRE: 3 18:33:12 -2212.404528* 0.2877 FIRE: 4 18:33:12 -2212.434811* 0.0821 FIRE: 5 18:33:12 -2212.420278* 0.3783 FIRE: 6 18:33:12 -2212.423881* 0.3421 FIRE: 7 18:33:12 -2212.429728* 0.2760 FIRE: 8 18:33:12 -2212.435756* 0.1909 FIRE: 9 18:33:12 -2212.440095* 0.0991 FIRE: 10 18:33:12 -2212.441752* 0.0318 FIRE: 11 18:33:12 -2212.441051* 0.0569 FIRE: 12 18:33:12 -2212.441093* 0.0559 FIRE: 13 18:33:12 -2212.441175* 0.0540 FIRE: 14 18:33:12 -2212.441292* 0.0511 FIRE: 15 18:33:12 -2212.441437* 0.0473 FIRE: 16 18:33:12 -2212.441600* 0.0426 FIRE: 17 18:33:12 -2212.441772* 0.0371 FIRE: 18 18:33:12 -2212.441942* 0.0309 FIRE: 19 18:33:12 -2212.442114* 0.0232 FIRE: 20 18:33:12 -2212.442270* 0.0141 FIRE: 21 18:33:12 -2212.442385* 0.0090 FIRE: 22 18:33:13 -2212.442430* 0.0085 FIRE: 23 18:33:13 -2212.442430* 0.0085 FIRE: 24 18:33:13 -2212.442431* 0.0083 FIRE: 25 18:33:13 -2212.442432* 0.0082 FIRE: 26 18:33:13 -2212.442434* 0.0080 FIRE: 27 18:33:13 -2212.442436* 0.0077 FIRE: 28 18:33:13 -2212.442438* 0.0074 FIRE: 29 18:33:13 -2212.442440* 0.0070 FIRE: 30 18:33:13 -2212.442443* 0.0066 FIRE: 31 18:33:13 -2212.442446* 0.0060 FIRE: 32 18:33:13 -2212.442450* 0.0053 FIRE: 33 18:33:13 -2212.442455* 0.0046 FIRE: 34 18:33:13 -2212.442460* 0.0037 FIRE: 35 18:33:13 -2212.442465* 0.0026 FIRE: 36 18:33:13 -2212.442469* 0.0020 FIRE: 37 18:33:13 -2212.442474* 0.0016 FIRE: 38 18:33:13 -2212.442477* 0.0014 FIRE: 39 18:33:13 -2212.442479* 0.0016 FIRE: 40 18:33:13 -2212.442479* 0.0021 FIRE: 41 18:33:13 -2212.442479* 0.0020 FIRE: 42 18:33:13 -2212.442479* 0.0020 FIRE: 43 18:33:13 -2212.442479* 0.0019 FIRE: 44 18:33:13 -2212.442479* 0.0018 FIRE: 45 18:33:13 -2212.442480* 0.0016 FIRE: 46 18:33:13 -2212.442480* 0.0014 FIRE: 47 18:33:13 -2212.442480* 0.0012 FIRE: 48 18:33:13 -2212.442480* 0.0010 FIRE: 49 18:33:13 -2212.442480* 0.0007 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816827 Iterations: 288 Function evaluations: 535 Current VFE: 3.816827135010044 Energy of Supercell: -2225.1600231027596 Unrelaxed Cell Volume: 3881.268370661028 Current Relaxed Cell Volume: 3880.719474047847 Current Relaxation Volume: 0.5488966131806592 Current Cell: [[ 1.57146272e+01 0.00000000e+00 0.00000000e+00] [-5.70127309e-07 1.57146272e+01 0.00000000e+00] [-1.29507092e-07 -7.17389757e-07 1.57146272e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:18 -2212.442556* 0.0012 FIRE: 1 18:33:18 -2212.442556* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816827 Iterations: 127 Function evaluations: 301 Current VFE: 3.8168269228817735 Energy of Supercell: -2225.1600231027596 Unrelaxed Cell Volume: 3881.268370661028 Current Relaxed Cell Volume: 3880.7184481582008 Current Relaxation Volume: 0.5499225028270303 Current Cell: [[ 1.57146259e+01 0.00000000e+00 0.00000000e+00] [-5.72333786e-07 1.57146258e+01 0.00000000e+00] [-1.32096974e-07 -7.34450054e-07 1.57146258e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:19 -2212.442556* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816827 Iterations: 114 Function evaluations: 264 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:20 -2212.442556* 0.0009 FIRE: 1 18:33:20 -2212.442556* 0.0006 FIRE: 2 18:33:20 -2212.442556* 0.0003 FIRE: 3 18:33:20 -2212.442556* 0.0003 FIRE: 4 18:33:20 -2212.442556* 0.0002 FIRE: 5 18:33:20 -2212.442556* 0.0002 FIRE: 6 18:33:20 -2212.442556* 0.0002 FIRE: 7 18:33:20 -2212.442556* 0.0001 FIRE: 8 18:33:20 -2212.442556* 0.0001 FIRE: 9 18:33:20 -2212.442556* 0.0000 FIRE: 10 18:33:20 -2212.442556* 0.0001 FIRE: 11 18:33:20 -2212.442556* 0.0001 FIRE: 12 18:33:20 -2212.442556* 0.0001 FIRE: 13 18:33:20 -2212.442556* 0.0001 FIRE: 14 18:33:20 -2212.442556* 0.0001 FIRE: 15 18:33:20 -2212.442556* 0.0001 FIRE: 16 18:33:20 -2212.442556* 0.0001 FIRE: 17 18:33:20 -2212.442556* 0.0001 FIRE: 18 18:33:20 -2212.442556* 0.0001 FIRE: 19 18:33:20 -2212.442556* 0.0000 FIRE: 20 18:33:20 -2212.442556* 0.0000 Optimization terminated successfully. Current function value: 3.816827 Iterations: 169 Function evaluations: 408 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.816826583398324 Vacancy Formation Energy (unrelaxed): 3.9958277170976544 Unrelaxed Cell Volume: 3881.268370661028 Relaxed Cell Volume: 3880.7184481582008 Relaxation Volume: 0.5499225028270303 Relaxed Cell Vector: [15.71462283210122, -5.86243150238336e-07, 15.714622721221954, -1.3294610870783277e-07, -7.59471782920173e-07, 15.714623042552422] Unrelaxed Cell Vector: [15.715368092060089, 0.0, 15.715368092060089, 0.0, 0.0, 15.715368092060089] Relaxed Cell: [[ 1.57146228e+01 0.00000000e+00 0.00000000e+00] [-5.86243150e-07 1.57146227e+01 0.00000000e+00] [-1.32946109e-07 -7.59471783e-07 1.57146230e+01]] Unrelaxed Cell: [[15.71536809 0. 0. ] [ 0. 15.71536809 0. ] [ 0. 0. 15.71536809]] Supercell Size: 6 Unrelaxed Cell: [[18.85844171 0. 0. ] [ 0. 18.85844171 0. ] [ 0. 0. 18.85844171]] Unrelaxed Cell Vector: [18.858441710472107, 0.0, 18.858441710472107, 0.0, 0.0, 18.858441710472107] Unrelaxed Cell Energy: -3845.076519920906 Energy of Unrelaxed Cell With Vacancy: -3845.076519920906 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:23 -3832.180052* 0.6697 FIRE: 1 18:33:23 -3832.213663* 0.5986 FIRE: 2 18:33:23 -3832.267568* 0.4657 FIRE: 3 18:33:23 -3832.321014* 0.2875 FIRE: 4 18:33:23 -3832.351257* 0.0818 FIRE: 5 18:33:23 -3832.336692* 0.3788 FIRE: 6 18:33:23 -3832.340302* 0.3426 FIRE: 7 18:33:23 -3832.346162* 0.2765 FIRE: 8 18:33:23 -3832.352206* 0.1913 FIRE: 9 18:33:23 -3832.356564* 0.0994 FIRE: 10 18:33:23 -3832.358237* 0.0318 FIRE: 11 18:33:23 -3832.357546* 0.0569 FIRE: 12 18:33:23 -3832.357588* 0.0559 FIRE: 13 18:33:23 -3832.357671* 0.0540 FIRE: 14 18:33:23 -3832.357788* 0.0511 FIRE: 15 18:33:23 -3832.357933* 0.0473 FIRE: 16 18:33:23 -3832.358096* 0.0426 FIRE: 17 18:33:23 -3832.358269* 0.0371 FIRE: 18 18:33:23 -3832.358440* 0.0309 FIRE: 19 18:33:23 -3832.358614* 0.0233 FIRE: 20 18:33:23 -3832.358772* 0.0145 FIRE: 21 18:33:23 -3832.358890* 0.0090 FIRE: 22 18:33:23 -3832.358940* 0.0083 FIRE: 23 18:33:23 -3832.358910* 0.0191 FIRE: 24 18:33:23 -3832.358912* 0.0189 FIRE: 25 18:33:23 -3832.358915* 0.0185 FIRE: 26 18:33:23 -3832.358920* 0.0179 FIRE: 27 18:33:23 -3832.358926* 0.0171 FIRE: 28 18:33:23 -3832.358933* 0.0161 FIRE: 29 18:33:23 -3832.358941* 0.0150 FIRE: 30 18:33:23 -3832.358949* 0.0137 FIRE: 31 18:33:23 -3832.358959* 0.0121 FIRE: 32 18:33:23 -3832.358968* 0.0102 FIRE: 33 18:33:23 -3832.358978* 0.0079 FIRE: 34 18:33:23 -3832.358987* 0.0053 FIRE: 35 18:33:23 -3832.358993* 0.0028 FIRE: 36 18:33:23 -3832.358997* 0.0021 FIRE: 37 18:33:23 -3832.358997* 0.0036 FIRE: 38 18:33:23 -3832.358997* 0.0035 FIRE: 39 18:33:23 -3832.358998* 0.0035 FIRE: 40 18:33:23 -3832.358998* 0.0033 FIRE: 41 18:33:23 -3832.358998* 0.0032 FIRE: 42 18:33:23 -3832.358999* 0.0030 FIRE: 43 18:33:23 -3832.359000* 0.0027 FIRE: 44 18:33:23 -3832.359000* 0.0024 FIRE: 45 18:33:23 -3832.359001* 0.0021 FIRE: 46 18:33:23 -3832.359002* 0.0018 FIRE: 47 18:33:23 -3832.359003* 0.0015 FIRE: 48 18:33:23 -3832.359004* 0.0012 FIRE: 49 18:33:23 -3832.359005* 0.0010 FIRE: 50 18:33:23 -3832.359006* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816830 Iterations: 300 Function evaluations: 563 Current VFE: 3.8168302918415975 Energy of Supercell: -3845.076519920906 Unrelaxed Cell Volume: 6706.831744502249 Current Relaxed Cell Volume: 6706.282659660728 Current Relaxation Volume: 0.5490848415211076 Current Cell: [[ 1.88579276e+01 0.00000000e+00 0.00000000e+00] [ 4.10587994e-07 1.88579262e+01 0.00000000e+00] [-6.96453045e-07 1.20597832e-06 1.88579274e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:29 -3832.359050* 0.0017 FIRE: 1 18:33:29 -3832.359050* 0.0013 FIRE: 2 18:33:29 -3832.359051* 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816829 Iterations: 125 Function evaluations: 296 Current VFE: 3.816828883902417 Energy of Supercell: -3845.076519920906 Unrelaxed Cell Volume: 6706.831744502249 Current Relaxed Cell Volume: 6706.280532207739 Current Relaxation Volume: 0.551212294510151 Current Cell: [[ 1.88579259e+01 0.00000000e+00 0.00000000e+00] [ 4.27416416e-07 1.88579242e+01 0.00000000e+00] [-6.99601055e-07 1.25378566e-06 1.88579251e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:31 -3832.359051* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816829 Iterations: 115 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:34 -3832.359051* 0.0007 FIRE: 1 18:33:34 -3832.359051* 0.0007 FIRE: 2 18:33:34 -3832.359052* 0.0005 FIRE: 3 18:33:34 -3832.359052* 0.0004 FIRE: 4 18:33:34 -3832.359053* 0.0002 FIRE: 5 18:33:34 -3832.359053* 0.0003 FIRE: 6 18:33:34 -3832.359053* 0.0002 FIRE: 7 18:33:34 -3832.359053* 0.0002 FIRE: 8 18:33:34 -3832.359053* 0.0002 FIRE: 9 18:33:34 -3832.359053* 0.0002 FIRE: 10 18:33:34 -3832.359053* 0.0001 FIRE: 11 18:33:34 -3832.359053* 0.0001 FIRE: 12 18:33:34 -3832.359053* 0.0001 FIRE: 13 18:33:34 -3832.359053* 0.0001 FIRE: 14 18:33:34 -3832.359053* 0.0000 FIRE: 15 18:33:34 -3832.359053* 0.0000 FIRE: 16 18:33:34 -3832.359053* 0.0001 FIRE: 17 18:33:34 -3832.359053* 0.0001 FIRE: 18 18:33:34 -3832.359053* 0.0001 FIRE: 19 18:33:34 -3832.359053* 0.0000 FIRE: 20 18:33:34 -3832.359053* 0.0000 Optimization terminated successfully. Current function value: 3.816827 Iterations: 172 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.8168269607249385 Vacancy Formation Energy (unrelaxed): 3.995827717102202 Unrelaxed Cell Volume: 6706.831744502249 Relaxed Cell Volume: 6706.280532207739 Relaxation Volume: 0.551212294510151 Relaxed Cell Vector: [18.85792385015138, 4.397928395996108e-07, 18.85792430055885, -6.926074720930017e-07, 1.2599326036814895e-06, 18.85792375247733] Unrelaxed Cell Vector: [18.858441710472107, 0.0, 18.858441710472107, 0.0, 0.0, 18.858441710472107] Relaxed Cell: [[ 1.88579239e+01 0.00000000e+00 0.00000000e+00] [ 4.39792840e-07 1.88579243e+01 0.00000000e+00] [-6.92607472e-07 1.25993260e-06 1.88579238e+01]] Unrelaxed Cell: [[18.85844171 0. 0. ] [ 0. 18.85844171 0. ] [ 0. 0. 18.85844171]] Supercell Size: 7 Unrelaxed Cell: [[22.00151533 0. 0. ] [ 0. 22.00151533 0. ] [ 0. 0. 22.00151533]] Unrelaxed Cell Vector: [22.001515328884125, 0.0, 22.001515328884125, 0.0, 0.0, 22.001515328884125] Unrelaxed Cell Energy: -6105.839103393489 Energy of Unrelaxed Cell With Vacancy: -6105.839103393489 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:38 -6092.942636* 0.6697 FIRE: 1 18:33:38 -6092.976247* 0.5986 FIRE: 2 18:33:38 -6093.030152* 0.4657 FIRE: 3 18:33:38 -6093.083599* 0.2875 FIRE: 4 18:33:38 -6093.113845* 0.0818 FIRE: 5 18:33:38 -6093.099280* 0.3788 FIRE: 6 18:33:38 -6093.102889* 0.3426 FIRE: 7 18:33:38 -6093.108748* 0.2765 FIRE: 8 18:33:38 -6093.114791* 0.1913 FIRE: 9 18:33:38 -6093.119147* 0.0995 FIRE: 10 18:33:38 -6093.120821* 0.0317 FIRE: 11 18:33:38 -6093.120132* 0.0568 FIRE: 12 18:33:38 -6093.120175* 0.0558 FIRE: 13 18:33:38 -6093.120257* 0.0539 FIRE: 14 18:33:38 -6093.120374* 0.0510 FIRE: 15 18:33:38 -6093.120520* 0.0472 FIRE: 16 18:33:38 -6093.120684* 0.0426 FIRE: 17 18:33:38 -6093.120857* 0.0371 FIRE: 18 18:33:38 -6093.121028* 0.0308 FIRE: 19 18:33:38 -6093.121202* 0.0232 FIRE: 20 18:33:38 -6093.121362* 0.0146 FIRE: 21 18:33:38 -6093.121480* 0.0090 FIRE: 22 18:33:38 -6093.121531* 0.0084 FIRE: 23 18:33:38 -6093.121502* 0.0192 FIRE: 24 18:33:38 -6093.121504* 0.0189 FIRE: 25 18:33:38 -6093.121507* 0.0185 FIRE: 26 18:33:38 -6093.121512* 0.0179 FIRE: 27 18:33:38 -6093.121518* 0.0171 FIRE: 28 18:33:38 -6093.121526* 0.0162 FIRE: 29 18:33:38 -6093.121534* 0.0150 FIRE: 30 18:33:38 -6093.121542* 0.0137 FIRE: 31 18:33:38 -6093.121551* 0.0122 FIRE: 32 18:33:38 -6093.121562* 0.0102 FIRE: 33 18:33:38 -6093.121572* 0.0080 FIRE: 34 18:33:38 -6093.121581* 0.0054 FIRE: 35 18:33:38 -6093.121588* 0.0030 FIRE: 36 18:33:38 -6093.121592* 0.0022 FIRE: 37 18:33:38 -6093.121593* 0.0035 FIRE: 38 18:33:38 -6093.121593* 0.0035 FIRE: 39 18:33:39 -6093.121593* 0.0034 FIRE: 40 18:33:39 -6093.121594* 0.0033 FIRE: 41 18:33:39 -6093.121594* 0.0031 FIRE: 42 18:33:39 -6093.121595* 0.0029 FIRE: 43 18:33:39 -6093.121595* 0.0027 FIRE: 44 18:33:39 -6093.121596* 0.0024 FIRE: 45 18:33:39 -6093.121597* 0.0021 FIRE: 46 18:33:39 -6093.121598* 0.0019 FIRE: 47 18:33:39 -6093.121599* 0.0016 FIRE: 48 18:33:39 -6093.121601* 0.0013 FIRE: 49 18:33:39 -6093.121602* 0.0012 FIRE: 50 18:33:39 -6093.121603* 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: 3.816833 Iterations: 296 Function evaluations: 563 Current VFE: 3.816832879600952 Energy of Supercell: -6105.839103393489 Unrelaxed Cell Volume: 10650.200409093852 Current Relaxed Cell Volume: 10649.650330502736 Current Relaxation Volume: 0.5500785911153798 Current Cell: [[2.20011360e+01 0.00000000e+00 0.00000000e+00] [4.86237237e-07 2.20011367e+01 0.00000000e+00] [2.49894574e-08 8.65740054e-07 2.20011369e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:44 -6093.121630* 0.0013 FIRE: 1 18:33:44 -6093.121631* 0.0011 FIRE: 2 18:33:44 -6093.121632* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816831 Iterations: 127 Function evaluations: 306 Current VFE: 3.816831034642746 Energy of Supercell: -6105.839103393489 Unrelaxed Cell Volume: 10650.200409093852 Current Relaxed Cell Volume: 10649.64862093961 Current Relaxation Volume: 0.5517881542418763 Current Cell: [[2.20011357e+01 0.00000000e+00 0.00000000e+00] [4.96096991e-07 2.20011353e+01 0.00000000e+00] [2.54577409e-08 8.79256619e-07 2.20011351e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:47 -6093.121632* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.816831 Iterations: 108 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:50 -6093.121632* 0.0009 FIRE: 1 18:33:50 -6093.121633* 0.0008 FIRE: 2 18:33:50 -6093.121633* 0.0007 FIRE: 3 18:33:50 -6093.121634* 0.0005 FIRE: 4 18:33:50 -6093.121635* 0.0003 FIRE: 5 18:33:50 -6093.121636* 0.0002 FIRE: 6 18:33:50 -6093.121636* 0.0002 FIRE: 7 18:33:50 -6093.121636* 0.0002 FIRE: 8 18:33:50 -6093.121636* 0.0002 FIRE: 9 18:33:50 -6093.121636* 0.0002 FIRE: 10 18:33:50 -6093.121636* 0.0002 FIRE: 11 18:33:50 -6093.121636* 0.0002 FIRE: 12 18:33:50 -6093.121636* 0.0002 FIRE: 13 18:33:50 -6093.121636* 0.0002 FIRE: 14 18:33:50 -6093.121636* 0.0001 FIRE: 15 18:33:50 -6093.121636* 0.0001 FIRE: 16 18:33:50 -6093.121636* 0.0001 FIRE: 17 18:33:50 -6093.121636* 0.0000 FIRE: 18 18:33:50 -6093.121636* 0.0001 FIRE: 19 18:33:50 -6093.121636* 0.0001 FIRE: 20 18:33:50 -6093.121636* 0.0001 Optimization terminated successfully. Current function value: 3.816827 Iterations: 188 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.816827188788011 Vacancy Formation Energy (unrelaxed): 3.995827717101747 Unrelaxed Cell Volume: 10650.200409093852 Relaxed Cell Volume: 10649.64862093961 Relaxation Volume: 0.5517881542418763 Relaxed Cell Vector: [22.00113584940125, 4.949859521494022e-07, 22.001135330724534, 2.492275811386935e-08, 9.114124634241491e-07, 22.001135174475586] Unrelaxed Cell Vector: [22.001515328884125, 0.0, 22.001515328884125, 0.0, 0.0, 22.001515328884125] Relaxed Cell: [[2.20011358e+01 0.00000000e+00 0.00000000e+00] [4.94985952e-07 2.20011353e+01 0.00000000e+00] [2.49227581e-08 9.11412463e-07 2.20011352e+01]] Unrelaxed Cell: [[22.00151533 0. 0. ] [ 0. 22.00151533 0. ] [ 0. 0. 22.00151533]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.9958277170976544, 3.995827717102202, 3.995827717101747] Formation Energy By Size: [3.816826583398324, 3.8168269607249385, 3.816827188788011] Relaxation Volume By Size: [0.5499225028270303, 0.551212294510151, 0.5517881542418763] [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: [3.99582772 3.99582772] Fitting Results: (array([ 3.99582772e+00, -1.34910626e-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: [3.81682658 3.81682696] Fitting Results: (array([ 3.81682748e+00, -1.11954051e-04]), 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: [0.5499225 0.55121229] Fitting Results: (array([ 0.55298399, -0.38268544]), 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: [3.99582772 3.99582772] Fitting Results: (array([3.99582772e+00, 2.65624044e-10]), 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: [3.81682696 3.81682719] Fitting Results: (array([ 3.81682758e+00, -1.33045173e-04]), 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: [0.55121229 0.55178815] Fitting Results: (array([ 0.55276757, -0.33593934]), 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: [3.99582772 3.99582772 3.99582772] Fitting Results: (array([ 3.99582772e+00, -8.80533540e-10]), array([2.16678347e-24]), 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: [3.81682658 3.81682696 3.81682719] Fitting Results: (array([ 3.81682752e+00, -1.18076044e-04]), array([3.69807845e-16]), 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: [0.5499225 0.55121229 0.55178815] Fitting Results: (array([ 0.55288697, -0.36911673]), array([1.81663488e-09]), 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: [3.99582772 3.99582772 3.99582772] Fitting Results: (array([ 3.99582772e+00, 8.92392393e-09, -4.17965382e-08]), 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: [3.81682658 3.81682696 3.81682719] Fitting Results: (array([ 3.81682768e+00, -2.46162695e-04, 5.46035170e-04]), 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: [0.5499225 0.55121229 0.55178815] Fitting Results: (array([ 0.55254068, -0.08522703, -1.21022572]), 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: [3.99582772 3.99582772 3.99582772] Fitting Results: (array([ 3.99582772e+00, 4.21512107e-09, -9.79818019e-08]), 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: [3.81682658 3.81682696 3.81682719] Fitting Results: (array([ 3.81682765e+00, -1.84646309e-04, 1.28004644e-03]), 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: [0.5499225 0.55121229 0.55178815] Fitting Results: (array([ 0.55260294, -0.2215712 , -2.83707939]), 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: [3.99582772 3.99582772 3.99582772] Fitting Results: (array([ 3.99582772e+00, 2.66097790e-09, -3.17517031e-07]), 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: [3.81682658 3.81682696 3.81682719] Fitting Results: (array([ 3.81682763e+00, -1.64342789e-04, 4.14808196e-03]), 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: [0.5499225 0.55121229 0.55178815] Fitting Results: (array([ 0.55264348, -0.26657168, -9.19375851]), 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: [[3.9958277171084484, 3.9958277171009726], [3.9958277171050978], [3.9958277170931376], [3.9958277170952883], [3.9958277170966903]] Formation Energy Fits By Size: [[3.8168274790307284, 3.8168275766748114], [3.8168275228043345], [3.816827679043609], [3.816827650953936], [3.8168276326633936]] Relaxation Volume Fits By Size: [[0.5529839863825696, 0.5527675692186692], [0.5528869670934989], [0.5525406802565153], [0.5526029378687448], [0.5526434768081758]] [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" 3.9958277171009726 "source-unit" "eV" "source-std-uncert-value" 3.8458547351263186e-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" [ "bcc" ] } "host-a" { "source-value" 3.143073618412018 "source-unit" "angstrom" } "host-b" { "source-value" 3.143073618412018 "source-unit" "angstrom" } "host-c" { "source-value" 3.143073618412018 "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" 8.900640092412274 "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" 3.143073618412018 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.143073618412018 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.143073618412018 "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" 3.8168275766748114 "source-unit" "eV" "source-std-uncert-value" 3.847216918022847e-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" [ "bcc" ] } "host-a" { "source-value" 3.143073618412018 "source-unit" "angstrom" } "host-b" { "source-value" 3.143073618412018 "source-unit" "angstrom" } "host-c" { "source-value" 3.143073618412018 "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" 8.900640092412274 "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" 3.143073618412018 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.143073618412018 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.143073618412018 "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" 0.5527675692186692 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0002664899378823064 } "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" 3.143073618412018 "source-unit" "angstrom" } "host-b" { "source-value" 3.143073618412018 "source-unit" "angstrom" } "host-c" { "source-value" 3.143073618412018 "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" ] } } ]