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: Cu fcc Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_000 [3.619543239474297] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.47817296 0. 0. ] [ 0. 14.47817296 0. ] [ 0. 0. 14.47817296]] Unrelaxed Cell Vector: [14.478172957897188, 0.0, 14.478172957897188, 0.0, 0.0, 14.478172957897188] Unrelaxed Cell Energy: -889.1492185876717 Energy of Unrelaxed Cell With Vacancy: -889.1492185876717 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:56:21 -884.233710* 0.4269 FIRE: 1 19:56:21 -884.256088* 0.3881 FIRE: 2 19:56:21 -884.292771* 0.3145 FIRE: 3 19:56:22 -884.331083* 0.2135 FIRE: 4 19:56:22 -884.359284* 0.0975 FIRE: 5 19:56:22 -884.372137* 0.1007 FIRE: 6 19:56:22 -884.373314* 0.1075 FIRE: 7 19:56:22 -884.374321* 0.1035 FIRE: 8 19:56:22 -884.376214* 0.0958 FIRE: 9 19:56:22 -884.378767* 0.0845 FIRE: 10 19:56:22 -884.381679* 0.0701 FIRE: 11 19:56:22 -884.384624* 0.0550 FIRE: 12 19:56:22 -884.387285* 0.0439 FIRE: 13 19:56:23 -884.389414* 0.0321 FIRE: 14 19:56:23 -884.390993* 0.0219 FIRE: 15 19:56:23 -884.391847* 0.0299 FIRE: 16 19:56:23 -884.392095* 0.0487 FIRE: 17 19:56:23 -884.392156* 0.0481 FIRE: 18 19:56:23 -884.392275* 0.0469 FIRE: 19 19:56:23 -884.392446* 0.0452 FIRE: 20 19:56:24 -884.392659* 0.0429 FIRE: 21 19:56:24 -884.392906* 0.0401 FIRE: 22 19:56:25 -884.393172* 0.0368 FIRE: 23 19:56:25 -884.393448* 0.0332 FIRE: 24 19:56:25 -884.393748* 0.0287 FIRE: 25 19:56:26 -884.394058* 0.0235 FIRE: 26 19:56:26 -884.394359* 0.0174 FIRE: 27 19:56:26 -884.394631* 0.0116 FIRE: 28 19:56:27 -884.394862* 0.0140 FIRE: 29 19:56:27 -884.395063* 0.0156 FIRE: 30 19:56:27 -884.395262* 0.0161 FIRE: 31 19:56:28 -884.395490* 0.0153 FIRE: 32 19:56:28 -884.395760* 0.0132 FIRE: 33 19:56:28 -884.396038* 0.0110 FIRE: 34 19:56:28 -884.396228* 0.0065 FIRE: 35 19:56:28 -884.396221* 0.0054 FIRE: 36 19:56:29 -884.396225* 0.0053 FIRE: 37 19:56:29 -884.396233* 0.0050 FIRE: 38 19:56:29 -884.396244* 0.0045 FIRE: 39 19:56:29 -884.396257* 0.0040 FIRE: 40 19:56:29 -884.396268* 0.0033 FIRE: 41 19:56:30 -884.396278* 0.0026 FIRE: 42 19:56:30 -884.396286* 0.0019 FIRE: 43 19:56:30 -884.396291* 0.0021 FIRE: 44 19:56:30 -884.396294* 0.0022 FIRE: 45 19:56:31 -884.396297* 0.0021 FIRE: 46 19:56:31 -884.396300* 0.0019 FIRE: 47 19:56:32 -884.396304* 0.0017 FIRE: 48 19:56:32 -884.396308* 0.0016 FIRE: 49 19:56:32 -884.396310* 0.0012 FIRE: 50 19:56:32 -884.396310* 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: 1.248487 Iterations: 307 Function evaluations: 580 Current VFE: 1.2484868462239547 Energy of Supercell: -889.1492185876717 Unrelaxed Cell Volume: 3034.8783070546815 Current Relaxed Cell Volume: 3020.2087196277816 Current Relaxation Volume: 14.669587426899852 Current Cell: [[1.44548077e+01 0.00000000e+00 0.00000000e+00] [4.43526837e-05 1.44548078e+01 0.00000000e+00] [4.04430390e-06 5.02528547e-05 1.44548076e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:00:26 -884.427493* 0.0092 FIRE: 1 20:00:27 -884.427503* 0.0083 FIRE: 2 20:00:27 -884.427519* 0.0067 FIRE: 3 20:00:27 -884.427536* 0.0045 FIRE: 4 20:00:28 -884.427549* 0.0020 FIRE: 5 20:00:28 -884.427555* 0.0019 FIRE: 6 20:00:28 -884.427555* 0.0022 FIRE: 7 20:00:28 -884.427555* 0.0022 FIRE: 8 20:00:28 -884.427556* 0.0020 FIRE: 9 20:00:29 -884.427557* 0.0018 FIRE: 10 20:00:29 -884.427558* 0.0015 FIRE: 11 20:00:30 -884.427559* 0.0012 FIRE: 12 20:00:30 -884.427560* 0.0008 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.248419 Iterations: 307 Function evaluations: 562 Current VFE: 1.2484193806868689 Energy of Supercell: -889.1492185876717 Unrelaxed Cell Volume: 3034.8783070546815 Current Relaxed Cell Volume: 3020.180620659479 Current Relaxation Volume: 14.697686395202709 Current Cell: [[1.44547626e+01 0.00000000e+00 0.00000000e+00] [1.84117984e-07 1.44547631e+01 0.00000000e+00] [7.04823002e-06 3.38907310e-07 1.44547630e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:03:26 -884.427560* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.248419 Iterations: 164 Function evaluations: 348 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:04:30 -884.427560* 0.0008 FIRE: 1 20:04:31 -884.427560* 0.0008 FIRE: 2 20:04:31 -884.427561* 0.0007 FIRE: 3 20:04:31 -884.427562* 0.0005 FIRE: 4 20:04:31 -884.427562* 0.0003 FIRE: 5 20:04:32 -884.427562* 0.0004 FIRE: 6 20:04:32 -884.427563* 0.0006 FIRE: 7 20:04:32 -884.427563* 0.0007 FIRE: 8 20:04:32 -884.427563* 0.0006 FIRE: 9 20:04:33 -884.427563* 0.0004 FIRE: 10 20:04:33 -884.427563* 0.0002 FIRE: 11 20:04:33 -884.427563* 0.0002 FIRE: 12 20:04:33 -884.427563* 0.0002 FIRE: 13 20:04:33 -884.427563* 0.0002 FIRE: 14 20:04:34 -884.427563* 0.0002 FIRE: 15 20:04:34 -884.427563* 0.0001 FIRE: 16 20:04:34 -884.427563* 0.0001 FIRE: 17 20:04:34 -884.427563* 0.0001 FIRE: 18 20:04:34 -884.427563* 0.0001 FIRE: 19 20:04:34 -884.427563* 0.0001 FIRE: 20 20:04:35 -884.427563* 0.0001 Optimization terminated successfully. Current function value: 1.248416 Iterations: 210 Function evaluations: 467 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2484161036412615 Vacancy Formation Energy (unrelaxed): 1.4422693372921458 Unrelaxed Cell Volume: 3034.8783070546815 Relaxed Cell Volume: 3020.180620659479 Relaxation Volume: 14.697686395202709 Relaxed Cell Vector: [14.454762513586832, 2.8372791065584284e-07, 14.454762616840934, -2.084272285752462e-07, 4.860599092821535e-07, 14.454762591834054] Unrelaxed Cell Vector: [14.478172957897188, 0.0, 14.478172957897188, 0.0, 0.0, 14.478172957897188] Relaxed Cell: [[ 1.44547625e+01 0.00000000e+00 0.00000000e+00] [ 2.83727911e-07 1.44547626e+01 0.00000000e+00] [-2.08427229e-07 4.86059909e-07 1.44547626e+01]] Unrelaxed Cell: [[14.47817296 0. 0. ] [ 0. 14.47817296 0. ] [ 0. 0. 14.47817296]] Supercell Size: 5 Unrelaxed Cell: [[18.0977162 0. 0. ] [ 0. 18.0977162 0. ] [ 0. 0. 18.0977162]] Unrelaxed Cell Vector: [18.097716197371486, 0.0, 18.097716197371486, 0.0, 0.0, 18.097716197371486] Unrelaxed Cell Energy: -1736.6195675541856 Energy of Unrelaxed Cell With Vacancy: -1736.6195675541856 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:06:19 -1731.704059* 0.4269 FIRE: 1 20:06:19 -1731.726437* 0.3881 FIRE: 2 20:06:20 -1731.763120* 0.3145 FIRE: 3 20:06:20 -1731.801432* 0.2135 FIRE: 4 20:06:20 -1731.829633* 0.0975 FIRE: 5 20:06:20 -1731.842488* 0.1007 FIRE: 6 20:06:20 -1731.843679* 0.1075 FIRE: 7 20:06:21 -1731.844689* 0.1035 FIRE: 8 20:06:21 -1731.846587* 0.0958 FIRE: 9 20:06:21 -1731.849147* 0.0845 FIRE: 10 20:06:21 -1731.852069* 0.0701 FIRE: 11 20:06:22 -1731.855025* 0.0551 FIRE: 12 20:06:22 -1731.857699* 0.0440 FIRE: 13 20:06:22 -1731.859843* 0.0322 FIRE: 14 20:06:23 -1731.861440* 0.0224 FIRE: 15 20:06:23 -1731.862321* 0.0300 FIRE: 16 20:06:23 -1731.862614* 0.0488 FIRE: 17 20:06:23 -1731.862678* 0.0482 FIRE: 18 20:06:23 -1731.862802* 0.0470 FIRE: 19 20:06:24 -1731.862981* 0.0452 FIRE: 20 20:06:24 -1731.863206* 0.0429 FIRE: 21 20:06:24 -1731.863466* 0.0401 FIRE: 22 20:06:25 -1731.863751* 0.0369 FIRE: 23 20:06:25 -1731.864048* 0.0332 FIRE: 24 20:06:25 -1731.864376* 0.0288 FIRE: 25 20:06:25 -1731.864722* 0.0236 FIRE: 26 20:06:25 -1731.865071* 0.0176 FIRE: 27 20:06:26 -1731.865403* 0.0121 FIRE: 28 20:06:26 -1731.865711* 0.0146 FIRE: 29 20:06:26 -1731.866004* 0.0164 FIRE: 30 20:06:27 -1731.866310* 0.0172 FIRE: 31 20:06:27 -1731.866660* 0.0165 FIRE: 32 20:06:27 -1731.867071* 0.0141 FIRE: 33 20:06:27 -1731.867510* 0.0104 FIRE: 34 20:06:28 -1731.867881* 0.0057 FIRE: 35 20:06:28 -1731.868070* 0.0055 FIRE: 36 20:06:28 -1731.868063* 0.0087 FIRE: 37 20:06:28 -1731.868077* 0.0084 FIRE: 38 20:06:29 -1731.868103* 0.0078 FIRE: 39 20:06:29 -1731.868136* 0.0068 FIRE: 40 20:06:29 -1731.868171* 0.0057 FIRE: 41 20:06:30 -1731.868203* 0.0043 FIRE: 42 20:06:30 -1731.868227* 0.0029 FIRE: 43 20:06:30 -1731.868244* 0.0020 FIRE: 44 20:06:30 -1731.868253* 0.0033 FIRE: 45 20:06:31 -1731.868260* 0.0044 FIRE: 46 20:06:31 -1731.868267* 0.0048 FIRE: 47 20:06:31 -1731.868280* 0.0045 FIRE: 48 20:06:32 -1731.868297* 0.0033 FIRE: 49 20:06:32 -1731.868309* 0.0017 FIRE: 50 20:06:32 -1731.868308* 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: 1.232203 Iterations: 365 Function evaluations: 674 Current VFE: 1.2322028511196095 Energy of Supercell: -1736.6195675541856 Unrelaxed Cell Volume: 5927.496693466169 Current Relaxed Cell Volume: 5902.684114889942 Current Relaxation Volume: 24.81257857622677 Current Cell: [[1.80724325e+01 0.00000000e+00 0.00000000e+00] [3.55342824e-05 1.80724353e+01 0.00000000e+00] [4.39421716e-05 7.87246155e-05 1.80724176e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:08:49 -1731.914126* 0.0083 FIRE: 1 20:08:49 -1731.914135* 0.0075 FIRE: 2 20:08:49 -1731.914150* 0.0060 FIRE: 3 20:08:49 -1731.914165* 0.0040 FIRE: 4 20:08:50 -1731.914176* 0.0021 FIRE: 5 20:08:50 -1731.914183* 0.0023 FIRE: 6 20:08:50 -1731.914187* 0.0021 FIRE: 7 20:08:50 -1731.914189* 0.0028 FIRE: 8 20:08:51 -1731.914191* 0.0029 FIRE: 9 20:08:51 -1731.914192* 0.0028 FIRE: 10 20:08:51 -1731.914193* 0.0026 FIRE: 11 20:08:51 -1731.914194* 0.0023 FIRE: 12 20:08:51 -1731.914195* 0.0020 FIRE: 13 20:08:52 -1731.914196* 0.0016 FIRE: 14 20:08:52 -1731.914197* 0.0012 FIRE: 15 20:08:52 -1731.914198* 0.0007 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.232131 Iterations: 305 Function evaluations: 564 Current VFE: 1.232130580087869 Energy of Supercell: -1736.6195675541856 Unrelaxed Cell Volume: 5927.496693466169 Current Relaxed Cell Volume: 5902.655373686318 Current Relaxation Volume: 24.841319779850892 Current Cell: [[ 1.80723989e+01 0.00000000e+00 0.00000000e+00] [ 3.48984521e-05 1.80723993e+01 0.00000000e+00] [-7.05208833e-06 4.19827904e-06 1.80723991e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:10:33 -1731.914198* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.232131 Iterations: 177 Function evaluations: 378 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:11:26 -1731.914198* 0.0007 FIRE: 1 20:11:26 -1731.914198* 0.0006 FIRE: 2 20:11:26 -1731.914198* 0.0005 FIRE: 3 20:11:26 -1731.914199* 0.0004 FIRE: 4 20:11:26 -1731.914199* 0.0002 FIRE: 5 20:11:26 -1731.914199* 0.0002 FIRE: 6 20:11:26 -1731.914200* 0.0002 FIRE: 7 20:11:26 -1731.914200* 0.0003 FIRE: 8 20:11:26 -1731.914200* 0.0004 FIRE: 9 20:11:26 -1731.914200* 0.0004 FIRE: 10 20:11:26 -1731.914200* 0.0003 FIRE: 11 20:11:26 -1731.914200* 0.0001 FIRE: 12 20:11:26 -1731.914200* 0.0001 FIRE: 13 20:11:26 -1731.914200* 0.0001 FIRE: 14 20:11:26 -1731.914200* 0.0001 FIRE: 15 20:11:26 -1731.914200* 0.0001 FIRE: 16 20:11:27 -1731.914200* 0.0001 FIRE: 17 20:11:27 -1731.914200* 0.0000 FIRE: 18 20:11:27 -1731.914200* 0.0000 FIRE: 19 20:11:27 -1731.914200* 0.0000 FIRE: 20 20:11:27 -1731.914200* 0.0000 Optimization terminated successfully. Current function value: 1.232128 Iterations: 231 Function evaluations: 498 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2321279966849943 Vacancy Formation Energy (unrelaxed): 1.442269337298967 Unrelaxed Cell Volume: 5927.496693466169 Relaxed Cell Volume: 5902.655373686318 Relaxation Volume: 24.841319779850892 Relaxed Cell Vector: [18.072400007334288, 1.0609338286777943e-06, 18.072399066161367, -7.08327420633093e-06, 6.5780067206335326e-06, 18.07240121908849] Unrelaxed Cell Vector: [18.097716197371486, 0.0, 18.097716197371486, 0.0, 0.0, 18.097716197371486] Relaxed Cell: [[ 1.80724000e+01 0.00000000e+00 0.00000000e+00] [ 1.06093383e-06 1.80723991e+01 0.00000000e+00] [-7.08327421e-06 6.57800672e-06 1.80724012e+01]] Unrelaxed Cell: [[18.0977162 0. 0. ] [ 0. 18.0977162 0. ] [ 0. 0. 18.0977162]] Supercell Size: 6 Unrelaxed Cell: [[21.71725944 0. 0. ] [ 0. 21.71725944 0. ] [ 0. 0. 21.71725944]] Unrelaxed Cell Vector: [21.717259436845783, 0.0, 21.717259436845783, 0.0, 0.0, 21.717259436845783] Unrelaxed Cell Energy: -3000.8786127338185 Energy of Unrelaxed Cell With Vacancy: -3000.8786127338185 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:12:52 -2995.963104* 0.4269 FIRE: 1 20:12:52 -2995.985482* 0.3881 FIRE: 2 20:12:52 -2996.022166* 0.3145 FIRE: 3 20:12:53 -2996.060477* 0.2135 FIRE: 4 20:12:53 -2996.088678* 0.0975 FIRE: 5 20:12:53 -2996.101533* 0.1007 FIRE: 6 20:12:54 -2996.102724* 0.1075 FIRE: 7 20:12:54 -2996.103734* 0.1035 FIRE: 8 20:12:54 -2996.105632* 0.0958 FIRE: 9 20:12:54 -2996.108192* 0.0845 FIRE: 10 20:12:55 -2996.111114* 0.0701 FIRE: 11 20:12:55 -2996.114070* 0.0551 FIRE: 12 20:12:55 -2996.116744* 0.0440 FIRE: 13 20:12:55 -2996.118888* 0.0322 FIRE: 14 20:12:55 -2996.120486* 0.0224 FIRE: 15 20:12:56 -2996.121369* 0.0300 FIRE: 16 20:12:56 -2996.121665* 0.0488 FIRE: 17 20:12:56 -2996.121729* 0.0482 FIRE: 18 20:12:56 -2996.121853* 0.0470 FIRE: 19 20:12:56 -2996.122033* 0.0452 FIRE: 20 20:12:57 -2996.122258* 0.0429 FIRE: 21 20:12:57 -2996.122519* 0.0401 FIRE: 22 20:12:57 -2996.122804* 0.0369 FIRE: 23 20:12:57 -2996.123102* 0.0332 FIRE: 24 20:12:58 -2996.123431* 0.0288 FIRE: 25 20:12:58 -2996.123779* 0.0236 FIRE: 26 20:12:58 -2996.124129* 0.0176 FIRE: 27 20:12:58 -2996.124465* 0.0121 FIRE: 28 20:12:59 -2996.124779* 0.0146 FIRE: 29 20:12:59 -2996.125080* 0.0164 FIRE: 30 20:12:59 -2996.125399* 0.0172 FIRE: 31 20:12:59 -2996.125771* 0.0166 FIRE: 32 20:13:00 -2996.126212* 0.0142 FIRE: 33 20:13:00 -2996.126692* 0.0105 FIRE: 34 20:13:00 -2996.127119* 0.0058 FIRE: 35 20:13:00 -2996.127377* 0.0053 FIRE: 36 20:13:01 -2996.127453* 0.0084 FIRE: 37 20:13:01 -2996.127469* 0.0081 FIRE: 38 20:13:01 -2996.127497* 0.0075 FIRE: 39 20:13:01 -2996.127535* 0.0065 FIRE: 40 20:13:02 -2996.127576* 0.0053 FIRE: 41 20:13:02 -2996.127615* 0.0040 FIRE: 42 20:13:02 -2996.127649* 0.0025 FIRE: 43 20:13:02 -2996.127675* 0.0024 FIRE: 44 20:13:03 -2996.127697* 0.0032 FIRE: 45 20:13:03 -2996.127718* 0.0042 FIRE: 46 20:13:03 -2996.127743* 0.0046 FIRE: 47 20:13:03 -2996.127776* 0.0042 FIRE: 48 20:13:03 -2996.127816* 0.0030 FIRE: 49 20:13:03 -2996.127854* 0.0018 FIRE: 50 20:13:03 -2996.127876* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.208690 Iterations: 184 Function evaluations: 413 Current VFE: 1.208690307816596 Energy of Supercell: -3000.8786127338185 Unrelaxed Cell Volume: 10242.714286309549 Current Relaxed Cell Volume: 10202.770082872272 Current Relaxation Volume: 39.94420343727688 Current Cell: [[ 2.16889915e+01 0.00000000e+00 0.00000000e+00] [ 1.33195236e-04 2.16889921e+01 0.00000000e+00] [-5.75659561e-05 5.60321508e-05 2.16889922e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:14:26 -2996.196683* 0.0084 FIRE: 1 20:14:26 -2996.196693* 0.0076 FIRE: 2 20:14:26 -2996.196709* 0.0061 FIRE: 3 20:14:27 -2996.196727* 0.0041 FIRE: 4 20:14:27 -2996.196741* 0.0022 FIRE: 5 20:14:27 -2996.196751* 0.0024 FIRE: 6 20:14:27 -2996.196760* 0.0023 FIRE: 7 20:14:27 -2996.196768* 0.0027 FIRE: 8 20:14:28 -2996.196776* 0.0028 FIRE: 9 20:14:28 -2996.196784* 0.0021 FIRE: 10 20:14:28 -2996.196789* 0.0014 FIRE: 11 20:14:28 -2996.196793* 0.0020 FIRE: 12 20:14:28 -2996.196798* 0.0017 FIRE: 13 20:14:29 -2996.196800* 0.0009 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.208574 Iterations: 241 Function evaluations: 480 Current VFE: 1.2085736985509357 Energy of Supercell: -3000.8786127338185 Unrelaxed Cell Volume: 10242.714286309549 Current Relaxed Cell Volume: 10202.738191411918 Current Relaxation Volume: 39.9760948976309 Current Cell: [[ 2.16889665e+01 0.00000000e+00 0.00000000e+00] [ 3.49399235e-05 2.16889739e+01 0.00000000e+00] [-6.99108116e-05 8.01047706e-05 2.16889675e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:16:11 -2996.196800* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.208574 Iterations: 340 Function evaluations: 615 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:18:01 -2996.196800* 0.0009 FIRE: 1 20:18:01 -2996.196801* 0.0009 FIRE: 2 20:18:01 -2996.196802* 0.0007 FIRE: 3 20:18:01 -2996.196804* 0.0006 FIRE: 4 20:18:01 -2996.196805* 0.0006 FIRE: 5 20:18:01 -2996.196806* 0.0004 FIRE: 6 20:18:02 -2996.196806* 0.0006 FIRE: 7 20:18:02 -2996.196807* 0.0007 FIRE: 8 20:18:02 -2996.196807* 0.0007 FIRE: 9 20:18:02 -2996.196807* 0.0006 FIRE: 10 20:18:02 -2996.196807* 0.0006 FIRE: 11 20:18:02 -2996.196807* 0.0005 FIRE: 12 20:18:02 -2996.196807* 0.0005 FIRE: 13 20:18:02 -2996.196807* 0.0004 FIRE: 14 20:18:02 -2996.196807* 0.0003 FIRE: 15 20:18:02 -2996.196807* 0.0002 FIRE: 16 20:18:02 -2996.196807* 0.0001 FIRE: 17 20:18:02 -2996.196807* 0.0001 FIRE: 18 20:18:02 -2996.196807* 0.0001 FIRE: 19 20:18:03 -2996.196807* 0.0001 FIRE: 20 20:18:03 -2996.196807* 0.0001 Optimization terminated successfully. Current function value: 1.208566 Iterations: 292 Function evaluations: 599 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2085662499312093 Vacancy Formation Energy (unrelaxed): 1.442269337295329 Unrelaxed Cell Volume: 10242.714286309549 Relaxed Cell Volume: 10202.738191411918 Relaxation Volume: 39.9760948976309 Relaxed Cell Vector: [21.68897183407698, 6.67651206378743e-06, 21.68897207364514, -1.8150096575110378e-06, -4.606292442906093e-06, 21.688968172198322] Unrelaxed Cell Vector: [21.717259436845783, 0.0, 21.717259436845783, 0.0, 0.0, 21.717259436845783] Relaxed Cell: [[ 2.16889718e+01 0.00000000e+00 0.00000000e+00] [ 6.67651206e-06 2.16889721e+01 0.00000000e+00] [-1.81500966e-06 -4.60629244e-06 2.16889682e+01]] Unrelaxed Cell: [[21.71725944 0. 0. ] [ 0. 21.71725944 0. ] [ 0. 0. 21.71725944]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.4422693372921458, 1.442269337298967, 1.442269337295329] Formation Energy By Size: [1.2484161036412615, 1.2321279966849943, 1.2085662499312093] Relaxation Volume By Size: [14.697686395202709, 24.841319779850892, 39.9760948976309] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.44226934 1.44226934] Fitting Results: (array([ 1.44226934e+00, -8.94571770e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.2484161 1.232128 ] Fitting Results: (array([1.21503884, 2.13614517]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [14.6976864 24.84131978] Fitting Results: (array([ 35.48382038, -1330.31257504]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.44226934 1.44226934] Fitting Results: (array([1.44226934e+00, 1.07928501e-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: [1.232128 1.20856625] Fitting Results: (array([1.17620121, 6.99084794]), 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: [24.84131978 39.9760949 ] Fitting Results: (array([ 60.76562116, -4490.53767231]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.44226934 1.44226934 1.44226934] Fitting Results: (array([ 1.44226934e+00, -3.92621622e-10]), array([1.3516679e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2484161 1.232128 1.20856625] Fitting Results: (array([1.19795762, 3.37068607]), array([8.17518189e-05]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [14.6976864 24.84131978 39.9760949 ] Fitting Results: (array([ 46.60303484, -2133.9512937 ]), array([34.6424158]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.44226934 1.44226934 1.44226934] Fitting Results: (array([ 1.44226934e+00, 9.64079115e-09, -3.48324844e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.2484161 1.232128 1.20856625] Fitting Results: (array([ 1.14482247, 28.04598318, -85.66396304]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [14.6976864 24.84131978 39.9760949 ] Fitting Results: (array([ 81.19197675, -18196.62227697, 55763.95077603]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.44226934 1.44226934 1.44226934] Fitting Results: (array([ 1.44226934e+00, 4.90306793e-09, -6.73314078e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.2484161 1.232128 1.20856625] Fitting Results: (array([ 1.15396094, 16.39444137, -165.58897059]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [14.6976864 24.84131978 39.9760949 ] Fitting Results: (array([ 7.52431875e+01, -1.06119159e+04, 1.07792062e+05]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.44226934 1.44226934 1.44226934] Fitting Results: (array([ 1.44226934e+00, 3.34680835e-09, -1.79530843e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.2484161 1.232128 1.20856625] Fitting Results: (array([ 1.15984853, 12.56711284, -441.52244079]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [14.6976864 24.84131978 39.9760949 ] Fitting Results: (array([ 7.14105899e+01, -8.12047202e+03, 2.87414156e+05]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.4422693373061226, 1.4422693372903324], [1.442269337299178], [1.4422693372775732], [1.4422693372812891], [1.4422693372836821]] Formation Energy Fits By Size: [[1.2150388352882542, 1.1762012131815047], [1.1979576212895007], [1.1448224721416143], [1.153960936301941], [1.1598485301891883]] Relaxation Volume Fits By Size: [[35.483820380137495, 60.765621158317714], [46.60303484128505], [81.19197675393332], [75.24318746696613], [71.4105899070252]] [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" 1.4422693372903324 "source-unit" "eV" "source-std-uncert-value" 7.448619726357733e-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" [ "fcc" ] } "host-a" { "source-value" 3.619543239474297 "source-unit" "angstrom" } "host-b" { "source-value" 3.619543239474297 "source-unit" "angstrom" } "host-c" { "source-value" 3.619543239474297 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4732391351081207 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.619543239474297 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.619543239474297 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.619543239474297 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "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" 1.1762012131815047 "source-unit" "eV" "source-std-uncert-value" 0.03137874192395932 } "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" [ "fcc" ] } "host-a" { "source-value" 3.619543239474297 "source-unit" "angstrom" } "host-b" { "source-value" 3.619543239474297 "source-unit" "angstrom" } "host-c" { "source-value" 3.619543239474297 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4732391351081207 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.619543239474297 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.619543239474297 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.619543239474297 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 60.765621158317714 "source-unit" "angstrom^3" "source-std-uncert-value" 20.426355689237774 } "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" [ "fcc" ] } "host-a" { "source-value" 3.619543239474297 "source-unit" "angstrom" } "host-b" { "source-value" 3.619543239474297 "source-unit" "angstrom" } "host-c" { "source-value" 3.619543239474297 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } ]