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 Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 [4.0505223214626325] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20208929 0. 0. ] [ 0. 16.20208929 0. ] [ 0. 0. 16.20208929]] Unrelaxed Cell Vector: [16.20208928585053, 0.0, 16.20208928585053, 0.0, 0.0, 16.20208928585053] Unrelaxed Cell Energy: -644.9390783679823 Energy of Unrelaxed Cell With Vacancy: -644.9390783679823 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:00:57 -638.096023* 0.8161 FIRE: 1 14:00:57 -638.547194* 0.6774 FIRE: 2 14:00:58 -639.076988* 0.4319 FIRE: 3 14:00:58 -639.280694* 0.2099 FIRE: 4 14:00:58 -639.288735* 0.2036 FIRE: 5 14:00:58 -639.304068* 0.1914 FIRE: 6 14:00:58 -639.325347* 0.1800 FIRE: 7 14:00:58 -639.350904* 0.1674 FIRE: 8 14:00:58 -639.379097* 0.1546 FIRE: 9 14:00:58 -639.408656* 0.1426 FIRE: 10 14:00:58 -639.438890* 0.1370 FIRE: 11 14:00:58 -639.472955* 0.1307 FIRE: 12 14:00:58 -639.511511* 0.1195 FIRE: 13 14:00:58 -639.555030* 0.1021 FIRE: 14 14:00:58 -639.602558* 0.0860 FIRE: 15 14:00:58 -639.650334* 0.0721 FIRE: 16 14:00:58 -639.692070* 0.0612 FIRE: 17 14:00:58 -639.722755* 0.0558 FIRE: 18 14:00:58 -639.740828* 0.0446 FIRE: 19 14:00:58 -639.741063* 0.0343 FIRE: 20 14:00:58 -639.741266* 0.0333 FIRE: 21 14:00:58 -639.741650* 0.0332 FIRE: 22 14:00:59 -639.742176* 0.0330 FIRE: 23 14:00:59 -639.742796* 0.0324 FIRE: 24 14:00:59 -639.743462* 0.0313 FIRE: 25 14:00:59 -639.744134* 0.0295 FIRE: 26 14:00:59 -639.744787* 0.0269 FIRE: 27 14:00:59 -639.745464* 0.0229 FIRE: 28 14:00:59 -639.746140* 0.0186 FIRE: 29 14:00:59 -639.746771* 0.0168 FIRE: 30 14:00:59 -639.747290* 0.0140 FIRE: 31 14:00:59 -639.747628* 0.0100 FIRE: 32 14:00:59 -639.747757* 0.0113 FIRE: 33 14:00:59 -639.747770* 0.0109 FIRE: 34 14:00:59 -639.747795* 0.0102 FIRE: 35 14:00:59 -639.747830* 0.0093 FIRE: 36 14:00:59 -639.747871* 0.0081 FIRE: 37 14:00:59 -639.747915* 0.0069 FIRE: 38 14:01:00 -639.747960* 0.0061 FIRE: 39 14:01:00 -639.748003* 0.0055 FIRE: 40 14:01:00 -639.748046* 0.0051 FIRE: 41 14:01:00 -639.748087* 0.0046 FIRE: 42 14:01:00 -639.748123* 0.0035 FIRE: 43 14:01:00 -639.748148* 0.0024 FIRE: 44 14:01:00 -639.748158* 0.0028 FIRE: 45 14:01:00 -639.748158* 0.0027 FIRE: 46 14:01:00 -639.748159* 0.0027 FIRE: 47 14:01:01 -639.748160* 0.0027 FIRE: 48 14:01:01 -639.748162* 0.0026 FIRE: 49 14:01:01 -639.748164* 0.0025 FIRE: 50 14:01:01 -639.748166* 0.0024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.670494 Iterations: 507 Function evaluations: 866 Current VFE: 2.670494414257405 Energy of Supercell: -644.9390783679823 Unrelaxed Cell Volume: 4253.1731486895615 Current Relaxed Cell Volume: 4256.559514251759 Current Relaxation Volume: -3.38636556219717 Current Cell: [[1.62063890e+01 0.00000000e+00 0.00000000e+00] [3.87222962e-03 1.62063884e+01 0.00000000e+00] [3.87210377e-03 3.87121477e-03 1.62063871e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:04:29 -639.749291* 0.0050 FIRE: 1 14:04:29 -639.749307* 0.0040 FIRE: 2 14:04:29 -639.749328* 0.0025 FIRE: 3 14:04:29 -639.749339* 0.0018 FIRE: 4 14:04:29 -639.749340* 0.0019 FIRE: 5 14:04:29 -639.749341* 0.0018 FIRE: 6 14:04:29 -639.749342* 0.0017 FIRE: 7 14:04:29 -639.749345* 0.0014 FIRE: 8 14:04:29 -639.749347* 0.0013 FIRE: 9 14:04:29 -639.749349* 0.0011 FIRE: 10 14:04:29 -639.749350* 0.0009 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.670433 Iterations: 215 Function evaluations: 430 Current VFE: 2.670432606122745 Energy of Supercell: -644.9390783679823 Unrelaxed Cell Volume: 4253.1731486895615 Current Relaxed Cell Volume: 4256.709555044655 Current Relaxation Volume: -3.536406355093277 Current Cell: [[1.62065787e+01 0.00000000e+00 0.00000000e+00] [4.04208058e-03 1.62065783e+01 0.00000000e+00] [4.04059935e-03 4.03768280e-03 1.62065788e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:04:55 -639.749352* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.670433 Iterations: 197 Function evaluations: 385 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:05:20 -639.749352* 0.0009 FIRE: 1 14:05:20 -639.749353* 0.0008 FIRE: 2 14:05:20 -639.749354* 0.0008 FIRE: 3 14:05:20 -639.749356* 0.0008 FIRE: 4 14:05:20 -639.749357* 0.0008 FIRE: 5 14:05:20 -639.749359* 0.0007 FIRE: 6 14:05:20 -639.749361* 0.0008 FIRE: 7 14:05:20 -639.749363* 0.0008 FIRE: 8 14:05:21 -639.749365* 0.0008 FIRE: 9 14:05:21 -639.749366* 0.0007 FIRE: 10 14:05:21 -639.749368* 0.0006 FIRE: 11 14:05:21 -639.749370* 0.0004 FIRE: 12 14:05:21 -639.749371* 0.0003 FIRE: 13 14:05:21 -639.749371* 0.0003 FIRE: 14 14:05:21 -639.749371* 0.0003 FIRE: 15 14:05:21 -639.749371* 0.0002 FIRE: 16 14:05:21 -639.749371* 0.0002 FIRE: 17 14:05:21 -639.749371* 0.0002 FIRE: 18 14:05:21 -639.749372* 0.0002 FIRE: 19 14:05:21 -639.749372* 0.0001 FIRE: 20 14:05:21 -639.749372* 0.0001 Optimization terminated successfully. Current function value: 2.670413 Iterations: 221 Function evaluations: 499 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.6704130931527743 Vacancy Formation Energy (unrelaxed): 4.32376223660242 Unrelaxed Cell Volume: 4253.1731486895615 Relaxed Cell Volume: 4256.709555044655 Relaxation Volume: -3.536406355093277 Relaxed Cell Vector: [16.206638170942906, 0.004101095286307728, 16.206637421157097, 0.004101129093847626, 0.0041002212176494204, 16.206637289499838] Unrelaxed Cell Vector: [16.20208928585053, 0.0, 16.20208928585053, 0.0, 0.0, 16.20208928585053] Relaxed Cell: [[1.62066382e+01 0.00000000e+00 0.00000000e+00] [4.10109529e-03 1.62066374e+01 0.00000000e+00] [4.10112909e-03 4.10022122e-03 1.62066373e+01]] Unrelaxed Cell: [[16.20208929 0. 0. ] [ 0. 16.20208929 0. ] [ 0. 0. 16.20208929]] Supercell Size: 5 Unrelaxed Cell: [[20.25261161 0. 0. ] [ 0. 20.25261161 0. ] [ 0. 0. 20.25261161]] Unrelaxed Cell Vector: [20.252611607313163, 0.0, 20.252611607313163, 0.0, 0.0, 20.252611607313163] Unrelaxed Cell Energy: -1208.8380305802318 Energy of Unrelaxed Cell With Vacancy: -1208.8380305802318 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:05:52 -1201.994975* 0.8161 FIRE: 1 14:05:52 -1202.710478* 0.6774 FIRE: 2 14:05:52 -1203.547271* 0.4319 FIRE: 3 14:05:52 -1203.861416* 0.2100 FIRE: 4 14:05:52 -1203.874225* 0.2037 FIRE: 5 14:05:52 -1203.898656* 0.1915 FIRE: 6 14:05:52 -1203.932575* 0.1799 FIRE: 7 14:05:53 -1203.973342* 0.1673 FIRE: 8 14:05:53 -1204.018372* 0.1545 FIRE: 9 14:05:53 -1204.065680* 0.1425 FIRE: 10 14:05:53 -1204.114237* 0.1369 FIRE: 11 14:05:53 -1204.169268* 0.1305 FIRE: 12 14:05:53 -1204.232170* 0.1193 FIRE: 13 14:05:53 -1204.304336* 0.1019 FIRE: 14 14:05:53 -1204.385382* 0.0857 FIRE: 15 14:05:53 -1204.471256* 0.0723 FIRE: 16 14:05:53 -1204.555039* 0.0639 FIRE: 17 14:05:53 -1204.632726* 0.0642 FIRE: 18 14:05:53 -1204.706251* 0.0566 FIRE: 19 14:05:53 -1204.772136* 0.0444 FIRE: 20 14:05:53 -1204.813261* 0.0493 FIRE: 21 14:05:53 -1204.821541* 0.0374 FIRE: 22 14:05:54 -1204.822644* 0.0356 FIRE: 23 14:05:54 -1204.824424* 0.0331 FIRE: 24 14:05:54 -1204.826235* 0.0314 FIRE: 25 14:05:54 -1204.827531* 0.0294 FIRE: 26 14:05:54 -1204.828184* 0.0257 FIRE: 27 14:05:54 -1204.828534* 0.0234 FIRE: 28 14:05:54 -1204.829007* 0.0238 FIRE: 29 14:05:54 -1204.829870* 0.0202 FIRE: 30 14:05:54 -1204.830957* 0.0141 FIRE: 31 14:05:54 -1204.831690* 0.0108 FIRE: 32 14:05:54 -1204.831665* 0.0151 FIRE: 33 14:05:54 -1204.831736* 0.0145 FIRE: 34 14:05:54 -1204.831865* 0.0133 FIRE: 35 14:05:54 -1204.832026* 0.0117 FIRE: 36 14:05:54 -1204.832191* 0.0096 FIRE: 37 14:05:54 -1204.832335* 0.0079 FIRE: 38 14:05:55 -1204.832444* 0.0072 FIRE: 39 14:05:55 -1204.832523* 0.0066 FIRE: 40 14:05:55 -1204.832593* 0.0059 FIRE: 41 14:05:55 -1204.832673* 0.0061 FIRE: 42 14:05:55 -1204.832777* 0.0056 FIRE: 43 14:05:55 -1204.832900* 0.0051 FIRE: 44 14:05:55 -1204.833008* 0.0054 FIRE: 45 14:05:55 -1204.833068* 0.0054 FIRE: 46 14:05:55 -1204.833102* 0.0062 FIRE: 47 14:05:55 -1204.833169* 0.0054 FIRE: 48 14:05:55 -1204.833270* 0.0042 FIRE: 49 14:05:55 -1204.833321* 0.0054 FIRE: 50 14:05:55 -1204.833327* 0.0050 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: 1.5308811329750824 Energy of Supercell: -1208.8380305802318 Unrelaxed Cell Volume: 8306.978806034305 Current Relaxed Cell Volume: 8344.706018165652 Current Relaxation Volume: -37.72721213134719 Current Cell: [[2.02832262e+01 0.00000000e+00 0.00000000e+00] [2.48901009e-03 2.02832259e+01 0.00000000e+00] [2.48716444e-03 2.48814495e-03 2.02832237e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:08:04 -1204.889473* 0.0221 FIRE: 1 14:08:04 -1204.890307* 0.0174 FIRE: 2 14:08:05 -1204.891319* 0.0098 FIRE: 3 14:08:05 -1204.891779* 0.0073 FIRE: 4 14:08:05 -1204.891629* 0.0115 FIRE: 5 14:08:05 -1204.891689* 0.0107 FIRE: 6 14:08:05 -1204.891795* 0.0093 FIRE: 7 14:08:05 -1204.891925* 0.0073 FIRE: 8 14:08:05 -1204.892054* 0.0054 FIRE: 9 14:08:05 -1204.892157* 0.0042 FIRE: 10 14:08:05 -1204.892221* 0.0035 FIRE: 11 14:08:05 -1204.892249* 0.0041 FIRE: 12 14:08:05 -1204.892260* 0.0053 FIRE: 13 14:08:05 -1204.892264* 0.0052 FIRE: 14 14:08:05 -1204.892271* 0.0050 FIRE: 15 14:08:05 -1204.892282* 0.0048 FIRE: 16 14:08:05 -1204.892295* 0.0044 FIRE: 17 14:08:05 -1204.892311* 0.0041 FIRE: 18 14:08:05 -1204.892328* 0.0036 FIRE: 19 14:08:06 -1204.892345* 0.0032 FIRE: 20 14:08:06 -1204.892365* 0.0031 FIRE: 21 14:08:06 -1204.892386* 0.0029 FIRE: 22 14:08:06 -1204.892408* 0.0027 FIRE: 23 14:08:06 -1204.892430* 0.0025 FIRE: 24 14:08:06 -1204.892453* 0.0025 FIRE: 25 14:08:06 -1204.892478* 0.0025 FIRE: 26 14:08:06 -1204.892509* 0.0026 FIRE: 27 14:08:06 -1204.892548* 0.0025 FIRE: 28 14:08:06 -1204.892595* 0.0021 FIRE: 29 14:08:06 -1204.892649* 0.0018 FIRE: 30 14:08:06 -1204.892702* 0.0017 FIRE: 31 14:08:06 -1204.892750* 0.0017 FIRE: 32 14:08:06 -1204.892794* 0.0019 FIRE: 33 14:08:06 -1204.892840* 0.0014 FIRE: 34 14:08:06 -1204.892880* 0.0009 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.527274 Iterations: 256 Function evaluations: 504 Current VFE: 1.527273607324787 Energy of Supercell: -1208.8380305802318 Unrelaxed Cell Volume: 8306.978806034305 Current Relaxed Cell Volume: 8346.97607964159 Current Relaxation Volume: -39.997273607285024 Current Cell: [[2.02850649e+01 0.00000000e+00 0.00000000e+00] [2.60997330e-03 2.02850635e+01 0.00000000e+00] [2.58279143e-03 2.57398673e-03 2.02850646e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:08:59 -1204.893081* 0.0017 FIRE: 1 14:09:00 -1204.893086* 0.0014 FIRE: 2 14:09:00 -1204.893092* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.527262 Iterations: 174 Function evaluations: 371 Current VFE: 1.5272619567226684 Energy of Supercell: -1208.8380305802318 Unrelaxed Cell Volume: 8306.978806034305 Current Relaxed Cell Volume: 8347.03490472854 Current Relaxation Volume: -40.056098694234606 Current Cell: [[2.02851117e+01 0.00000000e+00 0.00000000e+00] [2.60065596e-03 2.02851124e+01 0.00000000e+00] [2.59933853e-03 2.60134892e-03 2.02851119e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:09:39 -1204.893093* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.527262 Iterations: 183 Function evaluations: 379 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:10:19 -1204.893093* 0.0009 FIRE: 1 14:10:19 -1204.893094* 0.0008 FIRE: 2 14:10:19 -1204.893097* 0.0008 FIRE: 3 14:10:19 -1204.893101* 0.0007 FIRE: 4 14:10:19 -1204.893104* 0.0006 FIRE: 5 14:10:19 -1204.893108* 0.0006 FIRE: 6 14:10:19 -1204.893113* 0.0006 FIRE: 7 14:10:19 -1204.893118* 0.0006 FIRE: 8 14:10:19 -1204.893123* 0.0006 FIRE: 9 14:10:19 -1204.893128* 0.0005 FIRE: 10 14:10:19 -1204.893132* 0.0004 FIRE: 11 14:10:19 -1204.893135* 0.0003 FIRE: 12 14:10:19 -1204.893135* 0.0003 FIRE: 13 14:10:19 -1204.893135* 0.0003 FIRE: 14 14:10:19 -1204.893136* 0.0003 FIRE: 15 14:10:20 -1204.893136* 0.0002 FIRE: 16 14:10:20 -1204.893136* 0.0002 FIRE: 17 14:10:20 -1204.893136* 0.0002 FIRE: 18 14:10:20 -1204.893136* 0.0002 FIRE: 19 14:10:20 -1204.893136* 0.0001 FIRE: 20 14:10:20 -1204.893136* 0.0001 Optimization terminated successfully. Current function value: 1.527218 Iterations: 267 Function evaluations: 560 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5272175120085194 Vacancy Formation Energy (unrelaxed): 4.425379446873194 Unrelaxed Cell Volume: 8306.978806034305 Relaxed Cell Volume: 8347.03490472854 Relaxation Volume: -40.056098694234606 Relaxed Cell Vector: [20.28525718455814, 0.0026032285404039893, 20.285255443159997, 0.002603384262840006, 0.0026024330900162227, 20.28525739425164] Unrelaxed Cell Vector: [20.252611607313163, 0.0, 20.252611607313163, 0.0, 0.0, 20.252611607313163] Relaxed Cell: [[2.02852572e+01 0.00000000e+00 0.00000000e+00] [2.60322854e-03 2.02852554e+01 0.00000000e+00] [2.60338426e-03 2.60243309e-03 2.02852574e+01]] Unrelaxed Cell: [[20.25261161 0. 0. ] [ 0. 20.25261161 0. ] [ 0. 0. 20.25261161]] Supercell Size: 6 Unrelaxed Cell: [[24.30313393 0. 0. ] [ 0. 24.30313393 0. ] [ 0. 0. 24.30313393]] Unrelaxed Cell Vector: [24.303133928775793, 0.0, 24.303133928775793, 0.0, 0.0, 24.303133928775793] Unrelaxed Cell Energy: -2028.502707543862 Energy of Unrelaxed Cell With Vacancy: -2028.502707543862 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:11:20 -2021.659652* 0.8161 FIRE: 1 14:11:20 -2022.701594* 0.6774 FIRE: 2 14:11:20 -2023.918088* 0.4319 FIRE: 3 14:11:20 -2024.374655* 0.2120 FIRE: 4 14:11:20 -2024.190455* 0.3736 FIRE: 5 14:11:20 -2024.250143* 0.3569 FIRE: 6 14:11:20 -2024.357885* 0.3245 FIRE: 7 14:11:20 -2024.493039* 0.2780 FIRE: 8 14:11:20 -2024.630738* 0.2202 FIRE: 9 14:11:21 -2024.748045* 0.1552 FIRE: 10 14:11:21 -2024.830746* 0.1191 FIRE: 11 14:11:21 -2024.879797* 0.1301 FIRE: 12 14:11:21 -2024.914113* 0.1527 FIRE: 13 14:11:21 -2024.957419* 0.1699 FIRE: 14 14:11:21 -2025.036513* 0.1665 FIRE: 15 14:11:21 -2025.164639* 0.1363 FIRE: 16 14:11:21 -2025.324235* 0.0957 FIRE: 17 14:11:21 -2025.463664* 0.0660 FIRE: 18 14:11:22 -2025.541644* 0.0897 FIRE: 19 14:11:22 -2025.602131* 0.1141 FIRE: 20 14:11:22 -2025.716392* 0.0963 FIRE: 21 14:11:22 -2025.852589* 0.0532 FIRE: 22 14:11:22 -2025.903056* 0.0926 FIRE: 23 14:11:22 -2025.913382* 0.0816 FIRE: 24 14:11:22 -2025.929943* 0.0612 FIRE: 25 14:11:22 -2025.946592* 0.0376 FIRE: 26 14:11:22 -2025.958331* 0.0343 FIRE: 27 14:11:22 -2025.964421* 0.0420 FIRE: 28 14:11:22 -2025.968572* 0.0559 FIRE: 29 14:11:23 -2025.974965* 0.0576 FIRE: 30 14:11:23 -2025.986290* 0.0458 FIRE: 31 14:11:23 -2026.000646* 0.0278 FIRE: 32 14:11:23 -2026.011381* 0.0146 FIRE: 33 14:11:23 -2026.013351* 0.0388 FIRE: 34 14:11:23 -2026.013990* 0.0361 FIRE: 35 14:11:23 -2026.015132* 0.0309 FIRE: 36 14:11:23 -2026.016547* 0.0237 FIRE: 37 14:11:23 -2026.017968* 0.0185 FIRE: 38 14:11:23 -2026.019182* 0.0140 FIRE: 39 14:11:24 -2026.020103* 0.0121 FIRE: 40 14:11:24 -2026.020817* 0.0155 FIRE: 41 14:11:24 -2026.021600* 0.0193 FIRE: 42 14:11:24 -2026.022720* 0.0205 FIRE: 43 14:11:24 -2026.024395* 0.0186 FIRE: 44 14:11:24 -2026.026617* 0.0132 FIRE: 45 14:11:24 -2026.029032* 0.0078 FIRE: 46 14:11:24 -2026.031150* 0.0109 FIRE: 47 14:11:24 -2026.033037* 0.0154 FIRE: 48 14:11:24 -2026.035326* 0.0116 FIRE: 49 14:11:24 -2026.037973* 0.0056 FIRE: 50 14:11:25 -2026.039831* 0.0120 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.118348 Iterations: 565 Function evaluations: 984 Current VFE: -0.1183482858066327 Energy of Supercell: -2028.502707543862 Unrelaxed Cell Volume: 14354.459376827266 Current Relaxed Cell Volume: 14456.972821159572 Current Relaxation Volume: -102.51344433230588 Current Cell: [[2.43608543e+01 0.00000000e+00 0.00000000e+00] [4.33647574e-05 2.43608537e+01 0.00000000e+00] [8.52982839e-04 2.12905048e-03 2.43608449e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:12 -2026.273252* 0.0391 FIRE: 1 14:14:13 -2026.277022* 0.0308 FIRE: 2 14:14:13 -2026.281644* 0.0163 FIRE: 3 14:14:13 -2026.283900* 0.0131 FIRE: 4 14:14:13 -2026.283604* 0.0224 FIRE: 5 14:14:13 -2026.283899* 0.0210 FIRE: 6 14:14:13 -2026.284430* 0.0182 FIRE: 7 14:14:13 -2026.285095* 0.0143 FIRE: 8 14:14:13 -2026.285774* 0.0103 FIRE: 9 14:14:13 -2026.286360* 0.0082 FIRE: 10 14:14:13 -2026.286793* 0.0068 FIRE: 11 14:14:13 -2026.287086* 0.0081 FIRE: 12 14:14:13 -2026.287344* 0.0103 FIRE: 13 14:14:14 -2026.287683* 0.0119 FIRE: 14 14:14:14 -2026.288229* 0.0116 FIRE: 15 14:14:14 -2026.289036* 0.0094 FIRE: 16 14:14:14 -2026.290012* 0.0069 FIRE: 17 14:14:14 -2026.290921* 0.0054 FIRE: 18 14:14:14 -2026.291616* 0.0078 FIRE: 19 14:14:14 -2026.292315* 0.0082 FIRE: 20 14:14:14 -2026.293277* 0.0061 FIRE: 21 14:14:14 -2026.294233* 0.0037 FIRE: 22 14:14:14 -2026.294734* 0.0064 FIRE: 23 14:14:14 -2026.295170* 0.0059 FIRE: 24 14:14:14 -2026.295516* 0.0050 FIRE: 25 14:14:15 -2026.295527* 0.0040 FIRE: 26 14:14:15 -2026.295545* 0.0021 FIRE: 27 14:14:15 -2026.295559* 0.0012 FIRE: 28 14:14:15 -2026.295567* 0.0021 FIRE: 29 14:14:15 -2026.295570* 0.0032 FIRE: 30 14:14:15 -2026.295571* 0.0031 FIRE: 31 14:14:15 -2026.295573* 0.0027 FIRE: 32 14:14:15 -2026.295575* 0.0023 FIRE: 33 14:14:15 -2026.295577* 0.0018 FIRE: 34 14:14:15 -2026.295579* 0.0011 FIRE: 35 14:14:15 -2026.295581* 0.0006 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.141920 Iterations: 503 Function evaluations: 866 Current VFE: -0.14191999908689468 Energy of Supercell: -2028.502707543862 Unrelaxed Cell Volume: 14354.459376827266 Current Relaxed Cell Volume: 14464.47584193963 Current Relaxation Volume: -110.01646511236322 Current Cell: [[2.43650646e+01 0.00000000e+00 0.00000000e+00] [3.65977043e-04 2.43650633e+01 0.00000000e+00] [2.11606778e-03 2.09279746e-03 2.43650659e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:16:43 -2026.296823* 0.0026 FIRE: 1 14:16:43 -2026.296839* 0.0020 FIRE: 2 14:16:43 -2026.296857* 0.0011 FIRE: 3 14:16:43 -2026.296865* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.141976 Iterations: 356 Function evaluations: 651 Current VFE: -0.14197605461367857 Energy of Supercell: -2028.502707543862 Unrelaxed Cell Volume: 14354.459376827266 Current Relaxed Cell Volume: 14464.72961176364 Current Relaxation Volume: -110.27023493637353 Current Cell: [[2.43652072e+01 0.00000000e+00 0.00000000e+00] [1.70995757e-03 2.43652066e+01 0.00000000e+00] [1.78593290e-03 1.85074447e-03 2.43652075e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:18:34 -2026.296880* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.141976 Iterations: 190 Function evaluations: 388 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:19:41 -2026.296880* 0.0009 FIRE: 1 14:19:41 -2026.296881* 0.0008 FIRE: 2 14:19:41 -2026.296883* 0.0006 FIRE: 3 14:19:41 -2026.296885* 0.0005 FIRE: 4 14:19:41 -2026.296887* 0.0004 FIRE: 5 14:19:41 -2026.296888* 0.0004 FIRE: 6 14:19:41 -2026.296889* 0.0004 FIRE: 7 14:19:41 -2026.296890* 0.0004 FIRE: 8 14:19:41 -2026.296891* 0.0004 FIRE: 9 14:19:41 -2026.296893* 0.0005 FIRE: 10 14:19:42 -2026.296895* 0.0004 FIRE: 11 14:19:42 -2026.296897* 0.0003 FIRE: 12 14:19:42 -2026.296898* 0.0003 FIRE: 13 14:19:42 -2026.296898* 0.0002 FIRE: 14 14:19:42 -2026.296899* 0.0004 FIRE: 15 14:19:42 -2026.296899* 0.0003 FIRE: 16 14:19:42 -2026.296899* 0.0003 FIRE: 17 14:19:42 -2026.296899* 0.0002 FIRE: 18 14:19:42 -2026.296899* 0.0002 FIRE: 19 14:19:42 -2026.296899* 0.0002 FIRE: 20 14:19:42 -2026.296900* 0.0001 Optimization terminated successfully. Current function value: -0.141996 Iterations: 263 Function evaluations: 550 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): -0.14199647847817687 Vacancy Formation Energy (unrelaxed): 4.49525144838276 Unrelaxed Cell Volume: 14354.459376827266 Relaxed Cell Volume: 14464.72961176364 Relaxation Volume: -110.27023493637353 Relaxed Cell Vector: [24.365280584800857, 0.0018027585959128954, 24.365279217651988, 0.0018047818069597359, 0.0018069953542098633, 24.36528227131684] Unrelaxed Cell Vector: [24.303133928775793, 0.0, 24.303133928775793, 0.0, 0.0, 24.303133928775793] Relaxed Cell: [[2.43652806e+01 0.00000000e+00 0.00000000e+00] [1.80275860e-03 2.43652792e+01 0.00000000e+00] [1.80478181e-03 1.80699535e-03 2.43652823e+01]] Unrelaxed Cell: [[24.30313393 0. 0. ] [ 0. 24.30313393 0. ] [ 0. 0. 24.30313393]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [4.32376223660242, 4.425379446873194, 4.49525144838276] Formation Energy By Size: [2.6704130931527743, 1.5272175120085194, -0.14199647847817687] Relaxation Volume By Size: [-3.536406355093277, -40.056098694234606, -110.27023493637353] [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: [4.32376224 4.42537945] Fitting Results: (array([ 4.53199422, -13.32684725]), 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: [2.67041309 1.52721751] Fitting Results: (array([ 0.3277992 , 149.92728933]), 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: [ -3.53640636 -40.05609869] Fitting Results: (array([ -78.37184148, 4789.46784776]), 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: [4.42537945 4.49525145] Fitting Results: (array([ 4.59122947, -20.7312532 ]), 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: [ 1.52721751 -0.14199648] Fitting Results: (array([ -2.43487284, 495.26129388]), 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: [ -40.05609869 -110.27023494] Fitting Results: (array([ -206.71822428, 20832.76569822]), 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: [4.32376224 4.42537945 4.49525145] Fitting Results: (array([ 4.55804654, -15.2097724 ]), array([0.00019017]), 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: [ 2.67041309 1.52721751 -0.14199648] Fitting Results: (array([ -0.8872544 , 237.74501382]), array([0.41366695]), 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: [ -3.53640636 -40.05609869 -110.27023494] Fitting Results: (array([-134.81999437, 8869.24537336]), array([892.81078416]), 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: [4.32376224 4.42537945 4.49525145] Fitting Results: (array([ 4.63908841, -52.84460311, 130.65491097]), 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: [ 2.67041309 1.52721751 -0.14199648] Fitting Results: (array([-4.66696548e+00, 1.99299545e+03, -6.09361290e+03]), 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: [ -3.53640636 -40.05609869 -110.27023494] Fitting Results: (array([ -310.41530178, 90413.50469872, -283093.02156686]), 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: [4.32376224 4.42537945 4.49525145] Fitting Results: (array([ 4.6251504 , -35.07363965, 252.55675131]), 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: [ 2.67041309 1.52721751 -0.14199648] Fitting Results: (array([-4.01691076e+00, 1.16417569e+03, -1.17789914e+04]), 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: [ -3.53640636 -40.05609869 -110.27023494] Fitting Results: (array([-2.80215491e+02, 5.19087466e+04, -5.47220562e+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: [4.32376224 4.42537945 4.49525145] Fitting Results: (array([ 4.61617063, -29.23618769, 673.41123556]), 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: [ 2.67041309 1.52721751 -0.14199648] Fitting Results: (array([-3.59810317e+00, 8.91922837e+02, -3.14072189e+04]), 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: [ -3.53640636 -40.05609869 -110.27023494] Fitting Results: (array([-2.60758807e+02, 3.92606042e+04, -1.45909572e+06]), 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: [[4.531994224862201, 4.591229472434363], [4.558046539220381], [4.639088414181404], [4.62515040362354], [4.616170629306848]] Formation Energy Fits By Size: [[0.32779919736536656, -2.4348728390368244], [-0.8872543950624087], [-4.6669654777193665], [-4.0169107621653515], [-3.59810317015354]] Relaxation Volume Fits By Size: [[-78.37184147628449, -206.7182242799709], [-134.81999436808385], [-310.4153017769882], [-280.2154914967603], [-260.7588065131022]] [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" 4.591229472434363 "source-unit" "eV" "source-std-uncert-value" 0.0478589461049959 } "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" 4.0505223214626325 "source-unit" "angstrom" } "host-b" { "source-value" 4.0505223214626325 "source-unit" "angstrom" } "host-c" { "source-value" 4.0505223214626325 "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" 3.6194673894755334 "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" 4.0505223214626325 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0505223214626325 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0505223214626325 "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" -2.4348728390368244 "source-unit" "eV" "source-std-uncert-value" 2.232092638775982 } "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" 4.0505223214626325 "source-unit" "angstrom" } "host-b" { "source-value" 4.0505223214626325 "source-unit" "angstrom" } "host-c" { "source-value" 4.0505223214626325 "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" 3.6194673894755334 "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" 4.0505223214626325 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0505223214626325 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0505223214626325 "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" -206.7182242799709 "source-unit" "angstrom^3" "source-std-uncert-value" 103.69716039564693 } "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" 4.0505223214626325 "source-unit" "angstrom" } "host-b" { "source-value" 4.0505223214626325 "source-unit" "angstrom" } "host-c" { "source-value" 4.0505223214626325 "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" ] } } ]