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: Li bcc SNAP_ZuoChenLi_2019_Li__MO_732106099012_000 [3.506186500191689] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[17.5309325 0. 0. ] [ 0. 17.5309325 0. ] [ 0. 0. 17.5309325]] Unrelaxed Cell Vector: [17.530932500958446, 0.0, 17.530932500958446, 0.0, 0.0, 17.530932500958446] Unrelaxed Cell Energy: -474.995384399921 Energy of Unrelaxed Cell With Vacancy: -474.995384399921 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:32 -472.394589* 0.0688 FIRE: 1 16:47:32 -472.395129* 0.0683 FIRE: 2 16:47:32 -472.396197* 0.0673 FIRE: 3 16:47:32 -472.397771* 0.0658 FIRE: 4 16:47:33 -472.399820* 0.0638 FIRE: 5 16:47:33 -472.402302* 0.0614 FIRE: 6 16:47:33 -472.405170* 0.0585 FIRE: 7 16:47:33 -472.408369* 0.0553 FIRE: 8 16:47:33 -472.412225* 0.0512 FIRE: 9 16:47:33 -472.416777* 0.0482 FIRE: 10 16:47:33 -472.422036* 0.0461 FIRE: 11 16:47:33 -472.427966* 0.0434 FIRE: 12 16:47:33 -472.434485* 0.0402 FIRE: 13 16:47:33 -472.441458* 0.0362 FIRE: 14 16:47:33 -472.448708* 0.0315 FIRE: 15 16:47:34 -472.456023* 0.0260 FIRE: 16 16:47:34 -472.463065* 0.0198 FIRE: 17 16:47:34 -472.469462* 0.0148 FIRE: 18 16:47:34 -472.474803* 0.0157 FIRE: 19 16:47:34 -472.478473* 0.0144 FIRE: 20 16:47:34 -472.480176* 0.0114 FIRE: 21 16:47:34 -472.480386* 0.0111 FIRE: 22 16:47:34 -472.480788* 0.0108 FIRE: 23 16:47:34 -472.481349* 0.0105 FIRE: 24 16:47:34 -472.482022* 0.0102 FIRE: 25 16:47:35 -472.482757* 0.0096 FIRE: 26 16:47:35 -472.483498* 0.0089 FIRE: 27 16:47:35 -472.484197* 0.0079 FIRE: 28 16:47:35 -472.484872* 0.0065 FIRE: 29 16:47:35 -472.485456* 0.0046 FIRE: 30 16:47:35 -472.485883* 0.0032 FIRE: 31 16:47:35 -472.486116* 0.0049 FIRE: 32 16:47:35 -472.486169* 0.0061 FIRE: 33 16:47:35 -472.486184* 0.0060 FIRE: 34 16:47:35 -472.486212* 0.0059 FIRE: 35 16:47:36 -472.486253* 0.0057 FIRE: 36 16:47:36 -472.486304* 0.0054 FIRE: 37 16:47:36 -472.486362* 0.0051 FIRE: 38 16:47:36 -472.486425* 0.0047 FIRE: 39 16:47:36 -472.486489* 0.0043 FIRE: 40 16:47:36 -472.486559* 0.0038 FIRE: 41 16:47:36 -472.486630* 0.0032 FIRE: 42 16:47:36 -472.486696* 0.0025 FIRE: 43 16:47:36 -472.486752* 0.0017 FIRE: 44 16:47:36 -472.486795* 0.0017 FIRE: 45 16:47:36 -472.486826* 0.0015 FIRE: 46 16:47:36 -472.486850* 0.0017 FIRE: 47 16:47:37 -472.486877* 0.0020 FIRE: 48 16:47:37 -472.486910* 0.0020 FIRE: 49 16:47:37 -472.486947* 0.0017 FIRE: 50 16:47:37 -472.486974* 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: 0.603387 Iterations: 439 Function evaluations: 773 Current VFE: 0.6033869941967396 Energy of Supercell: -474.995384399921 Unrelaxed Cell Volume: 5387.844497882214 Current Relaxed Cell Volume: 5357.602293061569 Current Relaxation Volume: 30.242204820644474 Current Cell: [[1.74980706e+01 0.00000000e+00 0.00000000e+00] [4.00228942e-05 1.74980701e+01 0.00000000e+00] [3.61417844e-05 2.47086780e-05 1.74980702e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:48:58 -472.492016* 0.0029 FIRE: 1 16:48:58 -472.492018* 0.0029 FIRE: 2 16:48:58 -472.492021* 0.0029 FIRE: 3 16:48:58 -472.492027* 0.0028 FIRE: 4 16:48:58 -472.492034* 0.0028 FIRE: 5 16:48:58 -472.492043* 0.0027 FIRE: 6 16:48:58 -472.492053* 0.0027 FIRE: 7 16:48:58 -472.492065* 0.0026 FIRE: 8 16:48:59 -472.492079* 0.0025 FIRE: 9 16:48:59 -472.492096* 0.0024 FIRE: 10 16:48:59 -472.492117* 0.0023 FIRE: 11 16:48:59 -472.492141* 0.0021 FIRE: 12 16:48:59 -472.492169* 0.0019 FIRE: 13 16:48:59 -472.492200* 0.0017 FIRE: 14 16:49:00 -472.492235* 0.0015 FIRE: 15 16:49:00 -472.492273* 0.0014 FIRE: 16 16:49:00 -472.492312* 0.0013 FIRE: 17 16:49:00 -472.492352* 0.0011 FIRE: 18 16:49:00 -472.492389* 0.0009 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.602997 Iterations: 170 Function evaluations: 377 Current VFE: 0.6029974488142784 Energy of Supercell: -474.995384399921 Unrelaxed Cell Volume: 5387.844497882214 Current Relaxed Cell Volume: 5355.84755693366 Current Relaxation Volume: 31.996940948553856 Current Cell: [[1.74961596e+01 0.00000000e+00 0.00000000e+00] [4.00283943e-05 1.74961598e+01 0.00000000e+00] [3.64529855e-05 2.51739450e-05 1.74961599e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:49:44 -472.492405* 0.0011 FIRE: 1 16:49:44 -472.492406* 0.0010 FIRE: 2 16:49:44 -472.492406* 0.0010 FIRE: 3 16:49:45 -472.492407* 0.0010 FIRE: 4 16:49:45 -472.492408* 0.0010 FIRE: 5 16:49:45 -472.492410* 0.0010 FIRE: 6 16:49:45 -472.492411* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.602991 Iterations: 358 Function evaluations: 662 Current VFE: 0.602991479407649 Energy of Supercell: -474.995384399921 Unrelaxed Cell Volume: 5387.844497882214 Current Relaxed Cell Volume: 5355.809427826169 Current Relaxation Volume: 32.03507005604479 Current Cell: [[ 1.74961183e+01 0.00000000e+00 0.00000000e+00] [ 3.25537187e-06 1.74961180e+01 0.00000000e+00] [-3.86984574e-06 2.03700926e-05 1.74961184e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:53 -472.492411* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.602991 Iterations: 218 Function evaluations: 426 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:40 -472.492411* 0.0010 FIRE: 1 16:51:41 -472.492412* 0.0010 FIRE: 2 16:51:41 -472.492412* 0.0010 FIRE: 3 16:51:41 -472.492413* 0.0010 FIRE: 4 16:51:41 -472.492414* 0.0010 FIRE: 5 16:51:41 -472.492415* 0.0010 FIRE: 6 16:51:41 -472.492417* 0.0009 FIRE: 7 16:51:41 -472.492418* 0.0009 FIRE: 8 16:51:41 -472.492421* 0.0009 FIRE: 9 16:51:41 -472.492423* 0.0009 FIRE: 10 16:51:41 -472.492426* 0.0008 FIRE: 11 16:51:41 -472.492430* 0.0008 FIRE: 12 16:51:42 -472.492435* 0.0008 FIRE: 13 16:51:42 -472.492440* 0.0007 FIRE: 14 16:51:42 -472.492446* 0.0007 FIRE: 15 16:51:42 -472.492452* 0.0006 FIRE: 16 16:51:42 -472.492459* 0.0005 FIRE: 17 16:51:42 -472.492466* 0.0004 FIRE: 18 16:51:42 -472.492473* 0.0003 FIRE: 19 16:51:42 -472.492479* 0.0002 FIRE: 20 16:51:42 -472.492483* 0.0001 Optimization terminated successfully. Current function value: 0.602915 Iterations: 202 Function evaluations: 474 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.6029152800725228 Vacancy Formation Energy (unrelaxed): 0.7008136908955862 Unrelaxed Cell Volume: 5387.844497882214 Relaxed Cell Volume: 5355.809427826169 Relaxation Volume: 32.03507005604479 Relaxed Cell Vector: [17.495116412450443, 3.334437778615839e-06, 17.495116543205448, -3.902621241140495e-06, 2.0139144929068825e-05, 17.49511674003686] Unrelaxed Cell Vector: [17.530932500958446, 0.0, 17.530932500958446, 0.0, 0.0, 17.530932500958446] Relaxed Cell: [[ 1.74951164e+01 0.00000000e+00 0.00000000e+00] [ 3.33443778e-06 1.74951165e+01 0.00000000e+00] [-3.90262124e-06 2.01391449e-05 1.74951167e+01]] Unrelaxed Cell: [[17.5309325 0. 0. ] [ 0. 17.5309325 0. ] [ 0. 0. 17.5309325]] Supercell Size: 6 Unrelaxed Cell: [[21.037119 0. 0. ] [ 0. 21.037119 0. ] [ 0. 0. 21.037119]] Unrelaxed Cell Vector: [21.037119001150135, 0.0, 21.037119001150135, 0.0, 0.0, 21.037119001150135] Unrelaxed Cell Energy: -820.7920242430705 Energy of Unrelaxed Cell With Vacancy: -820.7920242430705 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:37 -818.191229* 0.0688 FIRE: 1 16:52:37 -818.191769* 0.0683 FIRE: 2 16:52:37 -818.192837* 0.0673 FIRE: 3 16:52:38 -818.194411* 0.0658 FIRE: 4 16:52:38 -818.196460* 0.0638 FIRE: 5 16:52:38 -818.198943* 0.0614 FIRE: 6 16:52:38 -818.201811* 0.0585 FIRE: 7 16:52:38 -818.205011* 0.0553 FIRE: 8 16:52:38 -818.208868* 0.0512 FIRE: 9 16:52:39 -818.213423* 0.0482 FIRE: 10 16:52:39 -818.218684* 0.0461 FIRE: 11 16:52:39 -818.224619* 0.0434 FIRE: 12 16:52:39 -818.231143* 0.0402 FIRE: 13 16:52:39 -818.238122* 0.0362 FIRE: 14 16:52:40 -818.245379* 0.0315 FIRE: 15 16:52:40 -818.252702* 0.0260 FIRE: 16 16:52:40 -818.259755* 0.0198 FIRE: 17 16:52:40 -818.266174* 0.0149 FIRE: 18 16:52:40 -818.271568* 0.0157 FIRE: 19 16:52:41 -818.275347* 0.0146 FIRE: 20 16:52:41 -818.277229* 0.0112 FIRE: 21 16:52:41 -818.277421* 0.0171 FIRE: 22 16:52:41 -818.277709* 0.0166 FIRE: 23 16:52:42 -818.278257* 0.0156 FIRE: 24 16:52:42 -818.279012* 0.0142 FIRE: 25 16:52:42 -818.279904* 0.0123 FIRE: 26 16:52:42 -818.280854* 0.0102 FIRE: 27 16:52:42 -818.281784* 0.0084 FIRE: 28 16:52:43 -818.282629* 0.0080 FIRE: 29 16:52:43 -818.283403* 0.0071 FIRE: 30 16:52:43 -818.284021* 0.0053 FIRE: 31 16:52:43 -818.284406* 0.0025 FIRE: 32 16:52:43 -818.284517* 0.0042 FIRE: 33 16:52:44 -818.284528* 0.0041 FIRE: 34 16:52:44 -818.284549* 0.0040 FIRE: 35 16:52:44 -818.284579* 0.0038 FIRE: 36 16:52:44 -818.284616* 0.0036 FIRE: 37 16:52:44 -818.284659* 0.0033 FIRE: 38 16:52:45 -818.284705* 0.0030 FIRE: 39 16:52:45 -818.284752* 0.0027 FIRE: 40 16:52:45 -818.284803* 0.0023 FIRE: 41 16:52:45 -818.284856* 0.0018 FIRE: 42 16:52:45 -818.284906* 0.0013 FIRE: 43 16:52:45 -818.284951* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.604316 Iterations: 380 Function evaluations: 678 Current VFE: 0.6043164096430473 Energy of Supercell: -820.7920242430705 Unrelaxed Cell Volume: 9310.195292340473 Current Relaxed Cell Volume: 9280.962088891287 Current Relaxation Volume: 29.233203449186476 Current Cell: [[2.10150768e+01 0.00000000e+00 0.00000000e+00] [4.04801895e-05 2.10150789e+01 0.00000000e+00] [5.62076036e-05 3.95898641e-05 2.10150773e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:14 -818.287726* 0.0028 FIRE: 1 16:55:15 -818.287728* 0.0028 FIRE: 2 16:55:15 -818.287733* 0.0028 FIRE: 3 16:55:15 -818.287739* 0.0027 FIRE: 4 16:55:15 -818.287747* 0.0027 FIRE: 5 16:55:15 -818.287757* 0.0027 FIRE: 6 16:55:15 -818.287769* 0.0026 FIRE: 7 16:55:16 -818.287783* 0.0026 FIRE: 8 16:55:16 -818.287800* 0.0025 FIRE: 9 16:55:16 -818.287820* 0.0025 FIRE: 10 16:55:16 -818.287845* 0.0024 FIRE: 11 16:55:16 -818.287875* 0.0023 FIRE: 12 16:55:16 -818.287910* 0.0021 FIRE: 13 16:55:17 -818.287951* 0.0020 FIRE: 14 16:55:17 -818.287997* 0.0018 FIRE: 15 16:55:17 -818.288049* 0.0015 FIRE: 16 16:55:17 -818.288105* 0.0014 FIRE: 17 16:55:17 -818.288165* 0.0012 FIRE: 18 16:55:17 -818.288225* 0.0010 FIRE: 19 16:55:17 -818.288281* 0.0008 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.603747 Iterations: 184 Function evaluations: 394 Current VFE: 0.6037468347929007 Energy of Supercell: -820.7920242430705 Unrelaxed Cell Volume: 9310.195292340473 Current Relaxed Cell Volume: 9278.845484706877 Current Relaxation Volume: 31.349807633596356 Current Cell: [[2.10134802e+01 0.00000000e+00 0.00000000e+00] [4.11800680e-05 2.10134797e+01 0.00000000e+00] [5.48345902e-05 4.04411674e-05 2.10134801e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:39 -818.288296* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.603747 Iterations: 256 Function evaluations: 489 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:58:07 -818.288296* 0.0009 FIRE: 1 16:58:07 -818.288296* 0.0009 FIRE: 2 16:58:07 -818.288297* 0.0009 FIRE: 3 16:58:07 -818.288298* 0.0009 FIRE: 4 16:58:07 -818.288299* 0.0009 FIRE: 5 16:58:08 -818.288301* 0.0009 FIRE: 6 16:58:08 -818.288303* 0.0009 FIRE: 7 16:58:08 -818.288305* 0.0009 FIRE: 8 16:58:08 -818.288308* 0.0008 FIRE: 9 16:58:08 -818.288311* 0.0008 FIRE: 10 16:58:08 -818.288315* 0.0008 FIRE: 11 16:58:08 -818.288320* 0.0008 FIRE: 12 16:58:09 -818.288326* 0.0007 FIRE: 13 16:58:09 -818.288333* 0.0007 FIRE: 14 16:58:09 -818.288340* 0.0006 FIRE: 15 16:58:09 -818.288349* 0.0006 FIRE: 16 16:58:09 -818.288359* 0.0005 FIRE: 17 16:58:09 -818.288369* 0.0005 FIRE: 18 16:58:09 -818.288379* 0.0005 FIRE: 19 16:58:10 -818.288389* 0.0004 FIRE: 20 16:58:10 -818.288397* 0.0003 Optimization terminated successfully. Current function value: 0.603643 Iterations: 212 Function evaluations: 488 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.6036429190601211 Vacancy Formation Energy (unrelaxed): 0.7008136908962115 Unrelaxed Cell Volume: 9310.195292340473 Relaxed Cell Volume: 9278.845484706877 Relaxation Volume: 31.349807633596356 Relaxed Cell Vector: [21.012838460147904, 4.172854243657745e-05, 21.01283819999074, 5.4053447796459966e-05, 4.1281666840247504e-05, 21.012838769951507] Unrelaxed Cell Vector: [21.037119001150135, 0.0, 21.037119001150135, 0.0, 0.0, 21.037119001150135] Relaxed Cell: [[2.10128385e+01 0.00000000e+00 0.00000000e+00] [4.17285424e-05 2.10128382e+01 0.00000000e+00] [5.40534478e-05 4.12816668e-05 2.10128388e+01]] Unrelaxed Cell: [[21.037119 0. 0. ] [ 0. 21.037119 0. ] [ 0. 0. 21.037119]] Supercell Size: 7 Unrelaxed Cell: [[24.5433055 0. 0. ] [ 0. 24.5433055 0. ] [ 0. 0. 24.5433055]] Unrelaxed Cell Vector: [24.543305501341823, 0.0, 24.543305501341823, 0.0, 0.0, 24.543305501341823] Unrelaxed Cell Energy: -1303.3873347933848 Energy of Unrelaxed Cell With Vacancy: -1303.3873347933848 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:59:27 -1300.786540* 0.0688 FIRE: 1 16:59:27 -1300.787079* 0.0683 FIRE: 2 16:59:27 -1300.788147* 0.0673 FIRE: 3 16:59:27 -1300.789722* 0.0658 FIRE: 4 16:59:27 -1300.791771* 0.0638 FIRE: 5 16:59:28 -1300.794253* 0.0614 FIRE: 6 16:59:28 -1300.797122* 0.0585 FIRE: 7 16:59:28 -1300.800322* 0.0553 FIRE: 8 16:59:28 -1300.804179* 0.0512 FIRE: 9 16:59:29 -1300.808734* 0.0482 FIRE: 10 16:59:29 -1300.813995* 0.0461 FIRE: 11 16:59:29 -1300.819930* 0.0434 FIRE: 12 16:59:29 -1300.826455* 0.0402 FIRE: 13 16:59:30 -1300.833435* 0.0362 FIRE: 14 16:59:30 -1300.840694* 0.0315 FIRE: 15 16:59:30 -1300.848019* 0.0260 FIRE: 16 16:59:30 -1300.855074* 0.0198 FIRE: 17 16:59:30 -1300.861494* 0.0149 FIRE: 18 16:59:31 -1300.866887* 0.0157 FIRE: 19 16:59:31 -1300.870663* 0.0146 FIRE: 20 16:59:31 -1300.872547* 0.0112 FIRE: 21 16:59:31 -1300.872767* 0.0171 FIRE: 22 16:59:32 -1300.873059* 0.0166 FIRE: 23 16:59:32 -1300.873614* 0.0156 FIRE: 24 16:59:32 -1300.874380* 0.0142 FIRE: 25 16:59:32 -1300.875286* 0.0123 FIRE: 26 16:59:33 -1300.876251* 0.0102 FIRE: 27 16:59:33 -1300.877199* 0.0084 FIRE: 28 16:59:33 -1300.878063* 0.0081 FIRE: 29 16:59:33 -1300.878859* 0.0072 FIRE: 30 16:59:33 -1300.879504* 0.0054 FIRE: 31 16:59:34 -1300.879922* 0.0026 FIRE: 32 16:59:34 -1300.880079* 0.0043 FIRE: 33 16:59:34 -1300.880091* 0.0042 FIRE: 34 16:59:34 -1300.880115* 0.0041 FIRE: 35 16:59:35 -1300.880149* 0.0039 FIRE: 36 16:59:35 -1300.880192* 0.0037 FIRE: 37 16:59:35 -1300.880241* 0.0034 FIRE: 38 16:59:35 -1300.880295* 0.0031 FIRE: 39 16:59:36 -1300.880352* 0.0028 FIRE: 40 16:59:36 -1300.880414* 0.0023 FIRE: 41 16:59:36 -1300.880480* 0.0019 FIRE: 42 16:59:36 -1300.880547* 0.0013 FIRE: 43 16:59:36 -1300.880611* 0.0010 FIRE: 44 16:59:37 -1300.880671* 0.0011 FIRE: 45 16:59:37 -1300.880726* 0.0011 FIRE: 46 16:59:37 -1300.880779* 0.0012 FIRE: 47 16:59:37 -1300.880834* 0.0012 FIRE: 48 16:59:38 -1300.880892* 0.0016 FIRE: 49 16:59:38 -1300.880953* 0.0017 FIRE: 50 16:59:38 -1300.881007* 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: 0.604438 Iterations: 194 Function evaluations: 412 Current VFE: 0.604438291909446 Energy of Supercell: -1303.3873347933848 Unrelaxed Cell Volume: 14784.245302188783 Current Relaxed Cell Volume: 14753.837131773073 Current Relaxation Volume: 30.40817041571063 Current Cell: [[ 2.45264669e+01 0.00000000e+00 0.00000000e+00] [ 6.54717888e-05 2.45264669e+01 0.00000000e+00] [ 1.09430195e-04 -2.82064258e-05 2.45264675e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:01:18 -1300.882915* 0.0014 FIRE: 1 17:01:19 -1300.882916* 0.0014 FIRE: 2 17:01:19 -1300.882917* 0.0014 FIRE: 3 17:01:19 -1300.882920* 0.0014 FIRE: 4 17:01:19 -1300.882923* 0.0014 FIRE: 5 17:01:20 -1300.882927* 0.0014 FIRE: 6 17:01:20 -1300.882931* 0.0013 FIRE: 7 17:01:20 -1300.882936* 0.0013 FIRE: 8 17:01:20 -1300.882942* 0.0013 FIRE: 9 17:01:21 -1300.882949* 0.0012 FIRE: 10 17:01:21 -1300.882958* 0.0012 FIRE: 11 17:01:21 -1300.882968* 0.0011 FIRE: 12 17:01:21 -1300.882979* 0.0011 FIRE: 13 17:01:22 -1300.882992* 0.0010 FIRE: 14 17:01:22 -1300.883005* 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.604348 Iterations: 398 Function evaluations: 716 Current VFE: 0.6043476698107497 Energy of Supercell: -1303.3873347933848 Unrelaxed Cell Volume: 14784.245302188783 Current Relaxed Cell Volume: 14753.43205299248 Current Relaxation Volume: 30.813249196302422 Current Cell: [[ 2.45262427e+01 0.00000000e+00 0.00000000e+00] [ 3.94420344e-06 2.45262426e+01 0.00000000e+00] [-1.44803347e-06 -3.06724846e-05 2.45262426e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:04:15 -1300.883006* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.604348 Iterations: 162 Function evaluations: 362 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:05:44 -1300.883006* 0.0010 FIRE: 1 17:05:44 -1300.883006* 0.0010 FIRE: 2 17:05:44 -1300.883007* 0.0010 FIRE: 3 17:05:45 -1300.883007* 0.0010 FIRE: 4 17:05:45 -1300.883009* 0.0010 FIRE: 5 17:05:45 -1300.883010* 0.0010 FIRE: 6 17:05:45 -1300.883012* 0.0009 FIRE: 7 17:05:46 -1300.883014* 0.0009 FIRE: 8 17:05:46 -1300.883016* 0.0009 FIRE: 9 17:05:46 -1300.883020* 0.0009 FIRE: 10 17:05:46 -1300.883023* 0.0009 FIRE: 11 17:05:46 -1300.883028* 0.0008 FIRE: 12 17:05:47 -1300.883033* 0.0008 FIRE: 13 17:05:47 -1300.883040* 0.0008 FIRE: 14 17:05:47 -1300.883047* 0.0007 FIRE: 15 17:05:47 -1300.883055* 0.0007 FIRE: 16 17:05:48 -1300.883064* 0.0006 FIRE: 17 17:05:48 -1300.883073* 0.0005 FIRE: 18 17:05:48 -1300.883083* 0.0004 FIRE: 19 17:05:48 -1300.883092* 0.0003 FIRE: 20 17:05:49 -1300.883100* 0.0002 Optimization terminated successfully. Current function value: 0.604252 Iterations: 181 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.6042515755889326 Vacancy Formation Energy (unrelaxed): 0.7008136908946199 Unrelaxed Cell Volume: 14784.245302188783 Relaxed Cell Volume: 14753.43205299248 Relaxation Volume: 30.813249196302422 Relaxed Cell Vector: [24.525693081813827, 4.003446181992662e-06, 24.525693689864983, -1.485655390704059e-06, -2.983561808685788e-05, 24.525693204478927] Unrelaxed Cell Vector: [24.543305501341823, 0.0, 24.543305501341823, 0.0, 0.0, 24.543305501341823] Relaxed Cell: [[ 2.45256931e+01 0.00000000e+00 0.00000000e+00] [ 4.00344618e-06 2.45256937e+01 0.00000000e+00] [-1.48565539e-06 -2.98356181e-05 2.45256932e+01]] Unrelaxed Cell: [[24.5433055 0. 0. ] [ 0. 24.5433055 0. ] [ 0. 0. 24.5433055]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.7008136908955862, 0.7008136908962115, 0.7008136908946199] Formation Energy By Size: [0.6029152800725228, 0.6036429190601211, 0.6042515755889326] Relaxation Volume By Size: [32.03507005604479, 31.349807633596356, 30.813249196302422] [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: [0.70081369 0.70081369] Fitting Results: (array([ 7.00813691e-01, -1.85502109e-10]), 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: [0.60291528 0.60364292] Fitting Results: (array([ 0.60464242, -0.21589289]), 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: [32.03507006 31.34980763] Fitting Results: (array([ 30.4085131 , 203.31961985]), 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: [0.70081369 0.70081369] Fitting Results: (array([7.00813691e-01, 9.28493408e-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: [0.60364292 0.60425158] Fitting Results: (array([ 0.60528677, -0.35507201]), 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: [31.34980763 30.8132492 ] Fitting Results: (array([ 29.90067737, 313.01213781]), 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: [0.70081369 0.70081369 0.70081369] Fitting Results: (array([7.00813691e-01, 1.37846507e-10]), array([1.03170739e-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: [0.60291528 0.60364292 0.60425158] Fitting Results: (array([ 0.60493128, -0.25629157]), array([1.61036721e-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: [32.03507006 31.34980763 30.8132492 ] Fitting Results: (array([ 30.18085157, 235.15940807]), array([0.01000301]), 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: [0.70081369 0.70081369 0.70081369] Fitting Results: (array([ 7.00813691e-01, 6.90325589e-09, -2.88410341e-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: [0.60291528 0.60364292 0.60425158] Fitting Results: (array([ 0.6059623 , -1.10152813, 3.60325515]), 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: [32.03507006 31.34980763 30.8132492 ] Fitting Results: (array([ 29.36826894, 901.32345075, -2839.86655495]), 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: [0.70081369 0.70081369 0.70081369] Fitting Results: (array([ 7.00813691e-01, 3.65402164e-09, -6.76107785e-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: [0.60291528 0.60364292 0.60425158] Fitting Results: (array([ 0.60577693, -0.69558498, 8.44695391]), 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: [32.03507006 31.34980763 30.8132492 ] Fitting Results: (array([ 29.51436012, 581.38375451, -6657.37532326]), 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: [0.70081369 0.70081369 0.70081369] Fitting Results: (array([ 7.00813691e-01, 2.58160994e-09, -2.19097559e-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: [0.60291528 0.60364292 0.60425158] Fitting Results: (array([ 0.60565624, -0.56160321, 27.3729578 ]), 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: [32.03507006 31.34980763 30.8132492 ] Fitting Results: (array([ 29.60948715, 475.78746683, -21573.70049437]), 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: [[0.7008136908970705, 0.7008136908919129], [0.7008136908947585], [0.7008136908865057], [0.7008136908879896], [0.7008136908889558]] Formation Energy Fits By Size: [[0.604642423163965, 0.6052867709450213], [0.6049312827096028], [0.6059622968445161], [0.6057769346783602], [0.6056562364158109]] Relaxation Volume Fits By Size: [[30.408513097266102, 29.900677365944244], [30.180851572044954], [29.368268937945512], [29.51436012344607], [29.609487153030344]] [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" 0.7008136908919129 "source-unit" "eV" "source-std-uncert-value" 9.609422181711141e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.506186500191689 "source-unit" "angstrom" } "host-b" { "source-value" 3.506186500191689 "source-unit" "angstrom" } "host-c" { "source-value" 3.506186500191689 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8999815375996896 "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" 3.506186500191689 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.506186500191689 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.506186500191689 "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" [ "Li" ] } } { "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" 0.6052867709450213 "source-unit" "eV" "source-std-uncert-value" 0.0006823264177466125 } "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" 3.506186500191689 "source-unit" "angstrom" } "host-b" { "source-value" 3.506186500191689 "source-unit" "angstrom" } "host-c" { "source-value" 3.506186500191689 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8999815375996896 "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" 3.506186500191689 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.506186500191689 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.506186500191689 "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" [ "Li" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 29.900677365944244 "source-unit" "angstrom^3" "source-std-uncert-value" 1.1251907439179805 } "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" 3.506186500191689 "source-unit" "angstrom" } "host-b" { "source-value" 3.506186500191689 "source-unit" "angstrom" } "host-c" { "source-value" 3.506186500191689 "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" [ "Li" ] } } ]