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: Au fcc EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 [4.0687795192003255] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.27511808 0. 0. ] [ 0. 16.27511808 0. ] [ 0. 0. 16.27511808]] Unrelaxed Cell Vector: [16.275118076801302, 0.0, 16.275118076801302, 0.0, 0.0, 16.275118076801302] Unrelaxed Cell Energy: -1004.7027001772132 Energy of Unrelaxed Cell With Vacancy: -1004.7027001772132 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:06 -999.555846* 0.1594 FIRE: 1 13:31:06 -999.559984* 0.1535 FIRE: 2 13:31:06 -999.567748* 0.1419 FIRE: 3 13:31:06 -999.578195* 0.1253 FIRE: 4 13:31:06 -999.590098* 0.1046 FIRE: 5 13:31:06 -999.602131* 0.0809 FIRE: 6 13:31:06 -999.613061* 0.0556 FIRE: 7 13:31:06 -999.621917* 0.0301 FIRE: 8 13:31:06 -999.628596* 0.0209 FIRE: 9 13:31:06 -999.632027* 0.0207 FIRE: 10 13:31:06 -999.631734* 0.0410 FIRE: 11 13:31:06 -999.631883* 0.0401 FIRE: 12 13:31:06 -999.632170* 0.0383 FIRE: 13 13:31:06 -999.632572* 0.0357 FIRE: 14 13:31:06 -999.633055* 0.0323 FIRE: 15 13:31:06 -999.633583* 0.0282 FIRE: 16 13:31:06 -999.634113* 0.0235 FIRE: 17 13:31:06 -999.634606* 0.0185 FIRE: 18 13:31:06 -999.635063* 0.0126 FIRE: 19 13:31:06 -999.635417* 0.0060 FIRE: 20 13:31:06 -999.635588* 0.0021 FIRE: 21 13:31:06 -999.635527* 0.0073 FIRE: 22 13:31:06 -999.635530* 0.0072 FIRE: 23 13:31:06 -999.635535* 0.0070 FIRE: 24 13:31:06 -999.635541* 0.0067 FIRE: 25 13:31:06 -999.635550* 0.0064 FIRE: 26 13:31:06 -999.635560* 0.0060 FIRE: 27 13:31:06 -999.635571* 0.0055 FIRE: 28 13:31:06 -999.635583* 0.0049 FIRE: 29 13:31:06 -999.635595* 0.0042 FIRE: 30 13:31:06 -999.635608* 0.0034 FIRE: 31 13:31:06 -999.635620* 0.0024 FIRE: 32 13:31:06 -999.635629* 0.0013 FIRE: 33 13:31:06 -999.635634* 0.0006 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.128324 Iterations: 239 Function evaluations: 482 Current VFE: 1.128323652055883 Energy of Supercell: -1004.7027001772132 Unrelaxed Cell Volume: 4310.944624555353 Current Relaxed Cell Volume: 4300.4353839387995 Current Relaxation Volume: 10.509240616553143 Current Cell: [[1.62618818e+01 0.00000000e+00 0.00000000e+00] [3.72988671e-05 1.62618824e+01 0.00000000e+00] [1.23066443e-05 3.03197679e-05 1.62618822e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:14 -999.649757* 0.0087 FIRE: 1 13:31:14 -999.649769* 0.0084 FIRE: 2 13:31:14 -999.649792* 0.0077 FIRE: 3 13:31:14 -999.649822* 0.0067 FIRE: 4 13:31:14 -999.649856* 0.0055 FIRE: 5 13:31:14 -999.649889* 0.0041 FIRE: 6 13:31:14 -999.649917* 0.0026 FIRE: 7 13:31:14 -999.649937* 0.0014 FIRE: 8 13:31:14 -999.649949* 0.0010 FIRE: 9 13:31:14 -999.649952* 0.0018 FIRE: 10 13:31:14 -999.649952* 0.0017 FIRE: 11 13:31:14 -999.649953* 0.0017 FIRE: 12 13:31:14 -999.649954* 0.0015 FIRE: 13 13:31:15 -999.649955* 0.0014 FIRE: 14 13:31:15 -999.649957* 0.0012 FIRE: 15 13:31:15 -999.649958* 0.0010 FIRE: 16 13:31:15 -999.649959* 0.0008 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.128118 Iterations: 164 Function evaluations: 364 Current VFE: 1.128118296153957 Energy of Supercell: -1004.7027001772132 Unrelaxed Cell Volume: 4310.944624555353 Current Relaxed Cell Volume: 4300.2897566210195 Current Relaxation Volume: 10.654867934333197 Current Cell: [[1.62616984e+01 0.00000000e+00 0.00000000e+00] [3.73011264e-05 1.62616992e+01 0.00000000e+00] [1.25688884e-05 3.02721291e-05 1.62616982e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:30 -999.649962* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.128118 Iterations: 277 Function evaluations: 523 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:42 -999.649962* 0.0007 FIRE: 1 13:31:42 -999.649962* 0.0007 FIRE: 2 13:31:42 -999.649963* 0.0006 FIRE: 3 13:31:42 -999.649964* 0.0005 FIRE: 4 13:31:42 -999.649964* 0.0004 FIRE: 5 13:31:42 -999.649965* 0.0004 FIRE: 6 13:31:42 -999.649966* 0.0003 FIRE: 7 13:31:42 -999.649966* 0.0002 FIRE: 8 13:31:42 -999.649966* 0.0003 FIRE: 9 13:31:42 -999.649966* 0.0004 FIRE: 10 13:31:42 -999.649966* 0.0004 FIRE: 11 13:31:42 -999.649966* 0.0004 FIRE: 12 13:31:42 -999.649966* 0.0004 FIRE: 13 13:31:42 -999.649966* 0.0003 FIRE: 14 13:31:42 -999.649966* 0.0003 FIRE: 15 13:31:42 -999.649966* 0.0003 FIRE: 16 13:31:42 -999.649966* 0.0002 FIRE: 17 13:31:42 -999.649966* 0.0002 FIRE: 18 13:31:42 -999.649966* 0.0001 FIRE: 19 13:31:42 -999.649966* 0.0001 FIRE: 20 13:31:42 -999.649966* 0.0000 Optimization terminated successfully. Current function value: 1.128114 Iterations: 386 Function evaluations: 717 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1281139257648647 Vacancy Formation Energy (unrelaxed): 1.222234018216568 Unrelaxed Cell Volume: 4310.944624555353 Relaxed Cell Volume: 4300.2897566210195 Relaxation Volume: 10.654867934333197 Relaxed Cell Vector: [16.261699154471607, 2.3225234997851298e-07, 16.26170075122809, 5.88839126805867e-07, -2.928440411007825e-07, 16.261698733060225] Unrelaxed Cell Vector: [16.275118076801302, 0.0, 16.275118076801302, 0.0, 0.0, 16.275118076801302] Relaxed Cell: [[ 1.62616992e+01 0.00000000e+00 0.00000000e+00] [ 2.32252350e-07 1.62617008e+01 0.00000000e+00] [ 5.88839127e-07 -2.92844041e-07 1.62616987e+01]] Unrelaxed Cell: [[16.27511808 0. 0. ] [ 0. 16.27511808 0. ] [ 0. 0. 16.27511808]] Supercell Size: 5 Unrelaxed Cell: [[20.3438976 0. 0. ] [ 0. 20.3438976 0. ] [ 0. 0. 20.3438976]] Unrelaxed Cell Vector: [20.34389759600163, 0.0, 20.34389759600163, 0.0, 0.0, 20.34389759600163] Unrelaxed Cell Energy: -1962.3099612840258 Energy of Unrelaxed Cell With Vacancy: -1962.3099612840258 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:04 -1957.163107* 0.1594 FIRE: 1 13:32:04 -1957.167248* 0.1535 FIRE: 2 13:32:04 -1957.175024* 0.1419 FIRE: 3 13:32:04 -1957.185501* 0.1254 FIRE: 4 13:32:04 -1957.197467* 0.1047 FIRE: 5 13:32:04 -1957.209617* 0.0811 FIRE: 6 13:32:05 -1957.220738* 0.0559 FIRE: 7 13:32:05 -1957.229886* 0.0305 FIRE: 8 13:32:05 -1957.237042* 0.0219 FIRE: 9 13:32:05 -1957.241231* 0.0199 FIRE: 10 13:32:05 -1957.242047* 0.0404 FIRE: 11 13:32:05 -1957.242222* 0.0395 FIRE: 12 13:32:05 -1957.242560* 0.0376 FIRE: 13 13:32:05 -1957.243035* 0.0349 FIRE: 14 13:32:05 -1957.243614* 0.0314 FIRE: 15 13:32:05 -1957.244257* 0.0273 FIRE: 16 13:32:05 -1957.244918* 0.0226 FIRE: 17 13:32:05 -1957.245555* 0.0174 FIRE: 18 13:32:05 -1957.246185* 0.0115 FIRE: 19 13:32:05 -1957.246741* 0.0056 FIRE: 20 13:32:05 -1957.247149* 0.0040 FIRE: 21 13:32:05 -1957.247350* 0.0085 FIRE: 22 13:32:05 -1957.247343* 0.0136 FIRE: 23 13:32:05 -1957.247352* 0.0134 FIRE: 24 13:32:05 -1957.247370* 0.0130 FIRE: 25 13:32:05 -1957.247396* 0.0125 FIRE: 26 13:32:05 -1957.247428* 0.0119 FIRE: 27 13:32:05 -1957.247465* 0.0110 FIRE: 28 13:32:05 -1957.247506* 0.0101 FIRE: 29 13:32:05 -1957.247548* 0.0090 FIRE: 30 13:32:05 -1957.247593* 0.0077 FIRE: 31 13:32:05 -1957.247639* 0.0061 FIRE: 32 13:32:05 -1957.247683* 0.0043 FIRE: 33 13:32:05 -1957.247718* 0.0023 FIRE: 34 13:32:05 -1957.247741* 0.0016 FIRE: 35 13:32:06 -1957.247751* 0.0018 FIRE: 36 13:32:06 -1957.247751* 0.0018 FIRE: 37 13:32:06 -1957.247753* 0.0018 FIRE: 38 13:32:06 -1957.247754* 0.0017 FIRE: 39 13:32:06 -1957.247757* 0.0015 FIRE: 40 13:32:06 -1957.247760* 0.0015 FIRE: 41 13:32:06 -1957.247763* 0.0014 FIRE: 42 13:32:06 -1957.247766* 0.0014 FIRE: 43 13:32:06 -1957.247770* 0.0013 FIRE: 44 13:32:06 -1957.247774* 0.0013 FIRE: 45 13:32:06 -1957.247779* 0.0012 FIRE: 46 13:32:06 -1957.247783* 0.0010 FIRE: 47 13:32:06 -1957.247788* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.130223 Iterations: 290 Function evaluations: 556 Current VFE: 1.130223151288419 Energy of Supercell: -1962.3099612840258 Unrelaxed Cell Volume: 8419.81371983468 Current Relaxed Cell Volume: 8409.290541199844 Current Relaxation Volume: 10.523178634835858 Current Cell: [[2.03354196e+01 0.00000000e+00 0.00000000e+00] [1.16511959e-04 2.03354184e+01 0.00000000e+00] [3.73744457e-05 3.48848694e-06 2.03354182e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:23 -1957.255118* 0.0050 FIRE: 1 13:32:23 -1957.255123* 0.0048 FIRE: 2 13:32:23 -1957.255131* 0.0044 FIRE: 3 13:32:23 -1957.255143* 0.0039 FIRE: 4 13:32:23 -1957.255156* 0.0032 FIRE: 5 13:32:23 -1957.255170* 0.0024 FIRE: 6 13:32:23 -1957.255184* 0.0016 FIRE: 7 13:32:23 -1957.255196* 0.0011 FIRE: 8 13:32:23 -1957.255207* 0.0009 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.130134 Iterations: 215 Function evaluations: 434 Current VFE: 1.130134424259495 Energy of Supercell: -1962.3099612840258 Unrelaxed Cell Volume: 8419.81371983468 Current Relaxed Cell Volume: 8409.215924694976 Current Relaxation Volume: 10.597795139703521 Current Cell: [[2.03353619e+01 0.00000000e+00 0.00000000e+00] [2.26341456e-05 2.03353591e+01 0.00000000e+00] [6.82835203e-05 3.42090041e-06 2.03353547e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:33 -1957.255207* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.130134 Iterations: 265 Function evaluations: 503 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:43 -1957.255207* 0.0009 FIRE: 1 13:32:43 -1957.255208* 0.0009 FIRE: 2 13:32:43 -1957.255209* 0.0008 FIRE: 3 13:32:43 -1957.255211* 0.0008 FIRE: 4 13:32:43 -1957.255213* 0.0007 FIRE: 5 13:32:43 -1957.255215* 0.0007 FIRE: 6 13:32:43 -1957.255218* 0.0006 FIRE: 7 13:32:43 -1957.255220* 0.0005 FIRE: 8 13:32:43 -1957.255223* 0.0006 FIRE: 9 13:32:43 -1957.255225* 0.0005 FIRE: 10 13:32:43 -1957.255227* 0.0004 FIRE: 11 13:32:43 -1957.255228* 0.0001 FIRE: 12 13:32:43 -1957.255228* 0.0002 FIRE: 13 13:32:43 -1957.255228* 0.0002 FIRE: 14 13:32:43 -1957.255228* 0.0002 FIRE: 15 13:32:43 -1957.255228* 0.0002 FIRE: 16 13:32:43 -1957.255228* 0.0001 FIRE: 17 13:32:43 -1957.255228* 0.0001 FIRE: 18 13:32:43 -1957.255228* 0.0001 FIRE: 19 13:32:43 -1957.255228* 0.0001 FIRE: 20 13:32:43 -1957.255228* 0.0001 Optimization terminated successfully. Current function value: 1.130113 Iterations: 256 Function evaluations: 548 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1301132192556906 Vacancy Formation Energy (unrelaxed): 1.2222340182172502 Unrelaxed Cell Volume: 8419.81371983468 Relaxed Cell Volume: 8409.215924694976 Relaxation Volume: 10.597795139703521 Relaxed Cell Vector: [20.335334092783402, 3.3165405466974285e-05, 20.335334483798512, 7.741299930190404e-06, 2.81791668157942e-06, 20.335334943283144] Unrelaxed Cell Vector: [20.34389759600163, 0.0, 20.34389759600163, 0.0, 0.0, 20.34389759600163] Relaxed Cell: [[2.03353341e+01 0.00000000e+00 0.00000000e+00] [3.31654055e-05 2.03353345e+01 0.00000000e+00] [7.74129993e-06 2.81791668e-06 2.03353349e+01]] Unrelaxed Cell: [[20.3438976 0. 0. ] [ 0. 20.3438976 0. ] [ 0. 0. 20.3438976]] Supercell Size: 6 Unrelaxed Cell: [[24.41267712 0. 0. ] [ 0. 24.41267712 0. ] [ 0. 0. 24.41267712]] Unrelaxed Cell Vector: [24.41267711520195, 0.0, 24.41267711520195, 0.0, 0.0, 24.41267711520195] Unrelaxed Cell Energy: -3390.8716130975904 Energy of Unrelaxed Cell With Vacancy: -3390.8716130975904 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:50 -3385.724759* 0.1594 FIRE: 1 13:32:50 -3385.728900* 0.1535 FIRE: 2 13:32:50 -3385.736676* 0.1419 FIRE: 3 13:32:50 -3385.747155* 0.1254 FIRE: 4 13:32:50 -3385.759127* 0.1047 FIRE: 5 13:32:50 -3385.771287* 0.0811 FIRE: 6 13:32:50 -3385.782430* 0.0559 FIRE: 7 13:32:50 -3385.791620* 0.0306 FIRE: 8 13:32:50 -3385.798861* 0.0220 FIRE: 9 13:32:50 -3385.803218* 0.0198 FIRE: 10 13:32:50 -3385.804337* 0.0404 FIRE: 11 13:32:50 -3385.804524* 0.0395 FIRE: 12 13:32:50 -3385.804885* 0.0376 FIRE: 13 13:32:50 -3385.805395* 0.0349 FIRE: 14 13:32:50 -3385.806020* 0.0314 FIRE: 15 13:32:50 -3385.806718* 0.0272 FIRE: 16 13:32:50 -3385.807445* 0.0224 FIRE: 17 13:32:50 -3385.808157* 0.0173 FIRE: 18 13:32:50 -3385.808880* 0.0113 FIRE: 19 13:32:50 -3385.809554* 0.0060 FIRE: 20 13:32:50 -3385.810109* 0.0047 FIRE: 21 13:32:50 -3385.810493* 0.0087 FIRE: 22 13:32:50 -3385.810701* 0.0140 FIRE: 23 13:32:50 -3385.810790* 0.0173 FIRE: 24 13:32:50 -3385.810809* 0.0170 FIRE: 25 13:32:50 -3385.810848* 0.0165 FIRE: 26 13:32:50 -3385.810903* 0.0158 FIRE: 27 13:32:50 -3385.810973* 0.0148 FIRE: 28 13:32:50 -3385.811052* 0.0136 FIRE: 29 13:32:50 -3385.811138* 0.0123 FIRE: 30 13:32:50 -3385.811225* 0.0107 FIRE: 31 13:32:50 -3385.811319* 0.0089 FIRE: 32 13:32:50 -3385.811413* 0.0067 FIRE: 33 13:32:50 -3385.811499* 0.0041 FIRE: 34 13:32:50 -3385.811569* 0.0020 FIRE: 35 13:32:50 -3385.811615* 0.0021 FIRE: 36 13:32:50 -3385.811640* 0.0037 FIRE: 37 13:32:50 -3385.811651* 0.0054 FIRE: 38 13:32:50 -3385.811654* 0.0053 FIRE: 39 13:32:50 -3385.811660* 0.0052 FIRE: 40 13:32:50 -3385.811668* 0.0049 FIRE: 41 13:32:50 -3385.811679* 0.0045 FIRE: 42 13:32:50 -3385.811691* 0.0040 FIRE: 43 13:32:50 -3385.811704* 0.0035 FIRE: 44 13:32:50 -3385.811717* 0.0030 FIRE: 45 13:32:50 -3385.811731* 0.0023 FIRE: 46 13:32:50 -3385.811745* 0.0015 FIRE: 47 13:32:50 -3385.811758* 0.0010 FIRE: 48 13:32:50 -3385.811768* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.130945 Iterations: 262 Function evaluations: 518 Current VFE: 1.130944720485786 Energy of Supercell: -3390.8716130975904 Unrelaxed Cell Volume: 14549.43810787431 Current Relaxed Cell Volume: 14538.893355544802 Current Relaxation Volume: 10.5447523295079 Current Cell: [[ 2.44067763e+01 0.00000000e+00 0.00000000e+00] [ 5.36114679e-05 2.44067790e+01 0.00000000e+00] [-9.74494178e-06 2.11518399e-06 2.44067786e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:03 -3385.816048* 0.0030 FIRE: 1 13:33:03 -3385.816051* 0.0028 FIRE: 2 13:33:03 -3385.816055* 0.0026 FIRE: 3 13:33:03 -3385.816061* 0.0023 FIRE: 4 13:33:03 -3385.816068* 0.0019 FIRE: 5 13:33:03 -3385.816076* 0.0014 FIRE: 6 13:33:03 -3385.816085* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.130909 Iterations: 146 Function evaluations: 332 Current VFE: 1.130908509585879 Energy of Supercell: -3390.8716130975904 Unrelaxed Cell Volume: 14549.43810787431 Current Relaxed Cell Volume: 14538.865162536053 Current Relaxation Volume: 10.572945338257341 Current Cell: [[ 2.44067610e+01 0.00000000e+00 0.00000000e+00] [ 5.22985714e-05 2.44067627e+01 0.00000000e+00] [-9.87069218e-06 2.17853504e-06 2.44067629e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:14 -3385.816085* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.130909 Iterations: 174 Function evaluations: 370 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:33 -3385.816085* 0.0010 FIRE: 1 13:33:33 -3385.816086* 0.0009 FIRE: 2 13:33:33 -3385.816088* 0.0009 FIRE: 3 13:33:33 -3385.816090* 0.0009 FIRE: 4 13:33:33 -3385.816094* 0.0008 FIRE: 5 13:33:33 -3385.816098* 0.0007 FIRE: 6 13:33:33 -3385.816103* 0.0007 FIRE: 7 13:33:33 -3385.816107* 0.0006 FIRE: 8 13:33:33 -3385.816113* 0.0006 FIRE: 9 13:33:33 -3385.816118* 0.0005 FIRE: 10 13:33:33 -3385.816123* 0.0003 FIRE: 11 13:33:33 -3385.816127* 0.0002 FIRE: 12 13:33:33 -3385.816130* 0.0002 FIRE: 13 13:33:33 -3385.816130* 0.0002 FIRE: 14 13:33:33 -3385.816130* 0.0002 FIRE: 15 13:33:33 -3385.816130* 0.0002 FIRE: 16 13:33:33 -3385.816130* 0.0002 FIRE: 17 13:33:33 -3385.816131* 0.0002 FIRE: 18 13:33:33 -3385.816131* 0.0001 FIRE: 19 13:33:33 -3385.816131* 0.0001 FIRE: 20 13:33:33 -3385.816131* 0.0001 Optimization terminated successfully. Current function value: 1.130862 Iterations: 186 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1308623309369068 Vacancy Formation Energy (unrelaxed): 1.22223401821293 Unrelaxed Cell Volume: 14549.43810787431 Relaxed Cell Volume: 14538.865162536053 Relaxation Volume: 10.572945338257341 Relaxed Cell Vector: [24.406735547238313, 5.117260444100776e-05, 24.4067331769717, -1.0011545522337877e-05, 2.231643358103674e-06, 24.406734891761587] Unrelaxed Cell Vector: [24.41267711520195, 0.0, 24.41267711520195, 0.0, 0.0, 24.41267711520195] Relaxed Cell: [[ 2.44067355e+01 0.00000000e+00 0.00000000e+00] [ 5.11726044e-05 2.44067332e+01 0.00000000e+00] [-1.00115455e-05 2.23164336e-06 2.44067349e+01]] Unrelaxed Cell: [[24.41267712 0. 0. ] [ 0. 24.41267712 0. ] [ 0. 0. 24.41267712]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.222234018216568, 1.2222340182172502, 1.22223401821293] Formation Energy By Size: [1.1281139257648647, 1.1301132192556906, 1.1308623309369068] Relaxation Volume By Size: [10.654867934333197, 10.597795139703521, 10.572945338257341] [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: [1.22223402 1.22223402] Fitting Results: (array([ 1.22223402e+00, -8.94901284e-11]), 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: [1.12811393 1.13011322] Fitting Results: (array([ 1.13221084, -0.26220243]), 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: [10.65486793 10.59779514] Fitting Results: (array([10.53791549, 7.48495667]), 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: [1.22223402 1.22223402] Fitting Results: (array([1.22223402e+00, 1.28174412e-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: [1.13011322 1.13086233] Fitting Results: (array([ 1.13189133, -0.22226391]), 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: [10.59779514 10.57294534] Fitting Results: (array([10.538811 , 7.37301801]), 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: [1.22223402 1.22223402 1.22223402] Fitting Results: (array([1.22223402e+00, 2.59214898e-10]), array([6.52273979e-24]), 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: [1.12811393 1.13011322 1.13086233] Fitting Results: (array([ 1.13207032, -0.25204614]), array([5.53294127e-09]), 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: [10.65486793 10.59779514 10.57294534] Fitting Results: (array([10.53830934, 7.4564909 ]), array([4.34642662e-08]), 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: [1.22223402 1.22223402 1.22223402] Fitting Results: (array([ 1.22223402e+00, 7.22914954e-09, -2.41971645e-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: [1.12811393 1.13011322 1.13086233] Fitting Results: (array([ 1.13163318, -0.04904817, -0.70473766]), 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: [10.65486793 10.59779514 10.57294534] Fitting Results: (array([10.53953452, 6.88753337, 1.97522069]), 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: [1.22223402 1.22223402 1.22223402] Fitting Results: (array([ 1.22223402e+00, 3.93798412e-09, -4.67732687e-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: [1.12811393 1.13011322 1.13086233] Fitting Results: (array([ 1.13170836, -0.14490271, -1.36226226]), 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: [10.65486793 10.59779514 10.57294534] Fitting Results: (array([10.53932381, 7.15619204, 3.81811381]), 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: [1.22223402 1.22223402 1.22223402] Fitting Results: (array([ 1.22223402e+00, 2.85689359e-09, -1.24715117e-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: [1.12811393 1.13011322 1.13086233] Fitting Results: (array([ 1.1317568 , -0.17638926, -3.63230326]), 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: [10.65486793 10.59779514 10.57294534] Fitting Results: (array([10.53918805, 7.24444173, 10.18052666]), 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: [[1.2222340182179652, 1.2222340182069964], [1.222234018213141], [1.2222340181981326], [1.222234018200714], [1.2222340182023765]] Formation Energy Fits By Size: [[1.1322108386559009, 1.1318913304990172], [1.1320703154491227], [1.131633184835839], [1.1317083648721604], [1.1317568007487493]] Relaxation Volume Fits By Size: [[10.537915486321559, 10.538810995611492], [10.538309341171303], [10.53953451967355], [10.539323806990662], [10.539188052154612]] [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" 1.2222340182069964 "source-unit" "eV" "source-std-uncert-value" 4.6178648972273494e-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" [ "fcc" ] } "host-a" { "source-value" 4.0687795192003255 "source-unit" "angstrom" } "host-b" { "source-value" 4.0687795192003255 "source-unit" "angstrom" } "host-c" { "source-value" 4.0687795192003255 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9246199225673877 "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" 4.0687795192003255 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0687795192003255 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0687795192003255 "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" [ "Au" ] } } { "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" 1.1318913304990172 "source-unit" "eV" "source-std-uncert-value" 0.00026224349570324343 } "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" 4.0687795192003255 "source-unit" "angstrom" } "host-b" { "source-value" 4.0687795192003255 "source-unit" "angstrom" } "host-c" { "source-value" 4.0687795192003255 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9246199225673877 "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" 4.0687795192003255 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0687795192003255 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0687795192003255 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 10.538810995611492 "source-unit" "angstrom^3" "source-std-uncert-value" 0.04942280849279671 } "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" 4.0687795192003255 "source-unit" "angstrom" } "host-b" { "source-value" 4.0687795192003255 "source-unit" "angstrom" } "host-c" { "source-value" 4.0687795192003255 "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" [ "Au" ] } } ]