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: Al fcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.328125931322575] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[13.31250373 0. 0. ] [ 0. 13.31250373 0. ] [ 0. 0. 13.31250373]] Unrelaxed Cell Vector: [13.3125037252903, 0.0, 13.3125037252903, 0.0, 0.0, 13.3125037252903] Unrelaxed Cell Energy: -5755.605900717044 Energy of Unrelaxed Cell With Vacancy: -5755.605900717044 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:45:57 -5710.640230* 2.9707 FIRE: 1 16:45:57 -5710.412316* 3.9207 FIRE: 2 16:45:57 -5710.891364* 1.1001 FIRE: 3 16:45:57 -5710.689825* 2.4460 FIRE: 4 16:45:57 -5710.783229* 1.9674 FIRE: 5 16:45:57 -5710.894363* 1.1118 FIRE: 6 16:45:57 -5710.934821* 0.1733 FIRE: 7 16:45:57 -5710.935179* 0.1644 FIRE: 8 16:45:57 -5710.935822* 0.1471 FIRE: 9 16:45:57 -5710.936626* 0.1226 FIRE: 10 16:45:57 -5710.937435* 0.0923 FIRE: 11 16:45:57 -5710.938100* 0.0678 FIRE: 12 16:45:58 -5710.938517* 0.0681 FIRE: 13 16:45:58 -5710.938659* 0.0634 FIRE: 14 16:45:58 -5710.938665* 0.0628 FIRE: 15 16:45:58 -5710.938676* 0.0617 FIRE: 16 16:45:58 -5710.938692* 0.0601 FIRE: 17 16:45:58 -5710.938712* 0.0580 FIRE: 18 16:45:58 -5710.938736* 0.0554 FIRE: 19 16:45:58 -5710.938763* 0.0523 FIRE: 20 16:45:58 -5710.938792* 0.0488 FIRE: 21 16:45:58 -5710.938826* 0.0446 FIRE: 22 16:45:58 -5710.938865* 0.0395 FIRE: 23 16:45:58 -5710.938907* 0.0335 FIRE: 24 16:45:58 -5710.938951* 0.0266 FIRE: 25 16:45:58 -5710.938996* 0.0199 FIRE: 26 16:45:58 -5710.939043* 0.0208 FIRE: 27 16:45:58 -5710.939090* 0.0221 FIRE: 28 16:45:58 -5710.939139* 0.0220 FIRE: 29 16:45:58 -5710.939191* 0.0199 FIRE: 30 16:45:58 -5710.939243* 0.0154 FIRE: 31 16:45:58 -5710.939289* 0.0127 FIRE: 32 16:45:58 -5710.939315* 0.0093 FIRE: 33 16:45:58 -5710.939315* 0.0094 FIRE: 34 16:45:58 -5710.939316* 0.0091 FIRE: 35 16:45:58 -5710.939317* 0.0084 FIRE: 36 16:45:58 -5710.939319* 0.0074 FIRE: 37 16:45:58 -5710.939321* 0.0062 FIRE: 38 16:45:58 -5710.939323* 0.0048 FIRE: 39 16:45:58 -5710.939324* 0.0033 FIRE: 40 16:45:58 -5710.939325* 0.0032 FIRE: 41 16:45:58 -5710.939326* 0.0035 FIRE: 42 16:45:58 -5710.939326* 0.0034 FIRE: 43 16:45:58 -5710.939326* 0.0033 FIRE: 44 16:45:58 -5710.939326* 0.0032 FIRE: 45 16:45:59 -5710.939326* 0.0031 FIRE: 46 16:45:59 -5710.939326* 0.0030 FIRE: 47 16:45:59 -5710.939326* 0.0028 FIRE: 48 16:45:59 -5710.939326* 0.0026 FIRE: 49 16:45:59 -5710.939326* 0.0024 FIRE: 50 16:45:59 -5710.939326* 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 22.183228 Iterations: 345 Function evaluations: 617 Current VFE: 22.183228198234247 Energy of Supercell: -5755.605900717044 Unrelaxed Cell Volume: 2359.2785919462067 Current Relaxed Cell Volume: 2358.9291081443807 Current Relaxation Volume: 0.3494838018259543 Current Cell: [[ 1.33118460e+01 0.00000000e+00 0.00000000e+00] [-2.26963197e-07 1.33118464e+01 0.00000000e+00] [ 6.92529404e-07 6.01855681e-08 1.33118467e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:37 -5710.939837* 0.0021 FIRE: 1 16:46:37 -5710.939837* 0.0023 FIRE: 2 16:46:37 -5710.939838* 0.0014 FIRE: 3 16:46:37 -5710.939837* 0.0021 FIRE: 4 16:46:37 -5710.939837* 0.0016 FIRE: 5 16:46:37 -5710.939838* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 22.183227 Iterations: 118 Function evaluations: 281 Current VFE: 22.183227465184245 Energy of Supercell: -5755.605900717044 Unrelaxed Cell Volume: 2359.2785919462067 Current Relaxed Cell Volume: 2358.9290614721635 Current Relaxation Volume: 0.3495304740431493 Current Cell: [[ 1.33118461e+01 0.00000000e+00 0.00000000e+00] [-2.30394134e-07 1.33118464e+01 0.00000000e+00] [ 6.98930290e-07 5.99160021e-08 1.33118464e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:54 -5710.939838* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 22.183227 Iterations: 104 Function evaluations: 257 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:09 -5710.939838* 0.0007 FIRE: 1 16:47:09 -5710.939837* 0.0021 FIRE: 2 16:47:09 -5710.939838* 0.0005 FIRE: 3 16:47:09 -5710.939837* 0.0019 FIRE: 4 16:47:09 -5710.939838* 0.0015 FIRE: 5 16:47:09 -5710.939838* 0.0007 FIRE: 6 16:47:09 -5710.939838* 0.0003 FIRE: 7 16:47:10 -5710.939838* 0.0003 FIRE: 8 16:47:10 -5710.939838* 0.0002 FIRE: 9 16:47:10 -5710.939838* 0.0002 FIRE: 10 16:47:10 -5710.939838* 0.0001 FIRE: 11 16:47:10 -5710.939838* 0.0001 FIRE: 12 16:47:10 -5710.939838* 0.0000 FIRE: 13 16:47:10 -5710.939838* 0.0000 FIRE: 14 16:47:10 -5710.939838* 0.0000 FIRE: 15 16:47:10 -5710.939838* 0.0000 FIRE: 16 16:47:10 -5710.939838* 0.0000 FIRE: 17 16:47:10 -5710.939838* 0.0000 FIRE: 18 16:47:10 -5710.939838* 0.0000 FIRE: 19 16:47:10 -5710.939838* 0.0000 FIRE: 20 16:47:10 -5710.939838* 0.0000 Optimization terminated successfully. Current function value: 22.183227 Iterations: 165 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 22.183227351983987 Vacancy Formation Energy (unrelaxed): 22.482835549709307 Unrelaxed Cell Volume: 2359.2785919462067 Relaxed Cell Volume: 2358.9290614721635 Relaxation Volume: 0.3495304740431493 Relaxed Cell Vector: [13.311846546093204, -2.3291410479109761e-07, 13.311845981779094, 7.109430792998789e-07, 6.057134266568167e-08, 13.311845893663758] Unrelaxed Cell Vector: [13.3125037252903, 0.0, 13.3125037252903, 0.0, 0.0, 13.3125037252903] Relaxed Cell: [[ 1.33118465e+01 0.00000000e+00 0.00000000e+00] [-2.32914105e-07 1.33118460e+01 0.00000000e+00] [ 7.10943079e-07 6.05713427e-08 1.33118459e+01]] Unrelaxed Cell: [[13.31250373 0. 0. ] [ 0. 13.31250373 0. ] [ 0. 0. 13.31250373]] Supercell Size: 5 Unrelaxed Cell: [[16.64062966 0. 0. ] [ 0. 16.64062966 0. ] [ 0. 0. 16.64062966]] Unrelaxed Cell Vector: [16.640629656612877, 0.0, 16.640629656612877, 0.0, 0.0, 16.640629656612877] Unrelaxed Cell Energy: -11241.417774829728 Energy of Unrelaxed Cell With Vacancy: -11241.417774829728 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:47:33 -11196.452104* 2.9707 FIRE: 1 16:47:33 -11196.224426* 3.9206 FIRE: 2 16:47:33 -11196.703479* 1.1000 FIRE: 3 16:47:33 -11196.502476* 2.4449 FIRE: 4 16:47:33 -11196.595359* 1.9666 FIRE: 5 16:47:33 -11196.705943* 1.1114 FIRE: 6 16:47:33 -11196.746659* 0.1684 FIRE: 7 16:47:33 -11196.747079* 0.1596 FIRE: 8 16:47:33 -11196.747831* 0.1425 FIRE: 9 16:47:33 -11196.748763* 0.1182 FIRE: 10 16:47:33 -11196.749688* 0.0884 FIRE: 11 16:47:33 -11196.750430* 0.0665 FIRE: 12 16:47:33 -11196.750872* 0.0662 FIRE: 13 16:47:33 -11196.751003* 0.0611 FIRE: 14 16:47:33 -11196.751011* 0.0606 FIRE: 15 16:47:33 -11196.751027* 0.0595 FIRE: 16 16:47:33 -11196.751050* 0.0580 FIRE: 17 16:47:34 -11196.751079* 0.0559 FIRE: 18 16:47:34 -11196.751114* 0.0534 FIRE: 19 16:47:34 -11196.751153* 0.0504 FIRE: 20 16:47:34 -11196.751195* 0.0470 FIRE: 21 16:47:34 -11196.751244* 0.0429 FIRE: 22 16:47:34 -11196.751300* 0.0380 FIRE: 23 16:47:34 -11196.751362* 0.0323 FIRE: 24 16:47:34 -11196.751428* 0.0258 FIRE: 25 16:47:34 -11196.751498* 0.0235 FIRE: 26 16:47:34 -11196.751573* 0.0250 FIRE: 27 16:47:34 -11196.751653* 0.0258 FIRE: 28 16:47:34 -11196.751742* 0.0249 FIRE: 29 16:47:34 -11196.751842* 0.0226 FIRE: 30 16:47:34 -11196.751949* 0.0181 FIRE: 31 16:47:34 -11196.752051* 0.0119 FIRE: 32 16:47:34 -11196.752131* 0.0102 FIRE: 33 16:47:34 -11196.752175* 0.0091 FIRE: 34 16:47:34 -11196.752189* 0.0120 FIRE: 35 16:47:34 -11196.752191* 0.0114 FIRE: 36 16:47:34 -11196.752195* 0.0103 FIRE: 37 16:47:34 -11196.752199* 0.0088 FIRE: 38 16:47:34 -11196.752204* 0.0071 FIRE: 39 16:47:34 -11196.752208* 0.0051 FIRE: 40 16:47:34 -11196.752212* 0.0036 FIRE: 41 16:47:34 -11196.752214* 0.0043 FIRE: 42 16:47:34 -11196.752215* 0.0049 FIRE: 43 16:47:34 -11196.752217* 0.0052 FIRE: 44 16:47:34 -11196.752219* 0.0056 FIRE: 45 16:47:34 -11196.752221* 0.0054 FIRE: 46 16:47:35 -11196.752225* 0.0041 FIRE: 47 16:47:35 -11196.752227* 0.0019 FIRE: 48 16:47:35 -11196.752227* 0.0030 FIRE: 49 16:47:35 -11196.752227* 0.0029 FIRE: 50 16:47:35 -11196.752228* 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 22.182450 Iterations: 262 Function evaluations: 495 Current VFE: 22.182449997511867 Energy of Supercell: -11241.417774829728 Unrelaxed Cell Volume: 4607.965999894938 Current Relaxed Cell Volume: 4607.6169245865285 Current Relaxation Volume: 0.3490753084097378 Current Cell: [[1.66402093e+01 0.00000000e+00 0.00000000e+00] [2.58192322e-07 1.66402096e+01 0.00000000e+00] [1.01117847e-07 4.08790962e-07 1.66402094e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:48:24 -11196.752489* 0.0048 FIRE: 1 16:48:24 -11196.752487* 0.0063 FIRE: 2 16:48:24 -11196.752491* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 22.182448 Iterations: 126 Function evaluations: 300 Current VFE: 22.182448196248515 Energy of Supercell: -11241.417774829728 Unrelaxed Cell Volume: 4607.965999894938 Current Relaxed Cell Volume: 4607.61645189037 Current Relaxation Volume: 0.34954800456853263 Current Cell: [[1.66402096e+01 0.00000000e+00 0.00000000e+00] [2.63243986e-07 1.66402091e+01 0.00000000e+00] [1.04252865e-07 4.22103865e-07 1.66402080e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:48:53 -11196.752491* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 22.182448 Iterations: 114 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:49:21 -11196.752491* 0.0008 FIRE: 1 16:49:21 -11196.752491* 0.0016 FIRE: 2 16:49:21 -11196.752491* 0.0006 FIRE: 3 16:49:21 -11196.752491* 0.0010 FIRE: 4 16:49:21 -11196.752491* 0.0007 FIRE: 5 16:49:21 -11196.752491* 0.0003 FIRE: 6 16:49:21 -11196.752491* 0.0002 FIRE: 7 16:49:21 -11196.752491* 0.0002 FIRE: 8 16:49:21 -11196.752491* 0.0002 FIRE: 9 16:49:21 -11196.752491* 0.0001 FIRE: 10 16:49:21 -11196.752491* 0.0001 FIRE: 11 16:49:21 -11196.752491* 0.0001 FIRE: 12 16:49:21 -11196.752491* 0.0001 FIRE: 13 16:49:21 -11196.752491* 0.0001 FIRE: 14 16:49:21 -11196.752491* 0.0001 FIRE: 15 16:49:21 -11196.752491* 0.0001 FIRE: 16 16:49:21 -11196.752491* 0.0001 FIRE: 17 16:49:21 -11196.752491* 0.0001 FIRE: 18 16:49:21 -11196.752491* 0.0001 FIRE: 19 16:49:21 -11196.752491* 0.0000 FIRE: 20 16:49:21 -11196.752491* 0.0001 Optimization terminated successfully. Current function value: 22.182448 Iterations: 178 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 22.18244792243422 Vacancy Formation Energy (unrelaxed): 22.482835549546508 Unrelaxed Cell Volume: 4607.965999894938 Relaxed Cell Volume: 4607.61645189037 Relaxation Volume: 0.34954800456853263 Relaxed Cell Vector: [16.6402087094135, 2.681778824531013e-07, 16.640208958888895, 1.0465814200740902e-07, 4.3064445776890746e-07, 16.640208818503332] Unrelaxed Cell Vector: [16.640629656612877, 0.0, 16.640629656612877, 0.0, 0.0, 16.640629656612877] Relaxed Cell: [[1.66402087e+01 0.00000000e+00 0.00000000e+00] [2.68177882e-07 1.66402090e+01 0.00000000e+00] [1.04658142e-07 4.30644458e-07 1.66402088e+01]] Unrelaxed Cell: [[16.64062966 0. 0. ] [ 0. 16.64062966 0. ] [ 0. 0. 16.64062966]] Supercell Size: 6 Unrelaxed Cell: [[19.96875559 0. 0. ] [ 0. 19.96875559 0. ] [ 0. 0. 19.96875559]] Unrelaxed Cell Vector: [19.96875558793545, 0.0, 19.96875558793545, 0.0, 0.0, 19.96875558793545] Unrelaxed Cell Energy: -19425.16991491522 Energy of Unrelaxed Cell With Vacancy: -19425.16991491522 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:04 -19380.204244* 2.9707 FIRE: 1 16:50:04 -19379.976567* 3.9205 FIRE: 2 16:50:04 -19380.455621* 1.1000 FIRE: 3 16:50:04 -19380.254645* 2.4449 FIRE: 4 16:50:04 -19380.347543* 1.9666 FIRE: 5 16:50:04 -19380.458151* 1.1114 FIRE: 6 16:50:04 -19380.498859* 0.1684 FIRE: 7 16:50:04 -19380.499270* 0.1596 FIRE: 8 16:50:04 -19380.500007* 0.1426 FIRE: 9 16:50:04 -19380.500919* 0.1183 FIRE: 10 16:50:04 -19380.501822* 0.0884 FIRE: 11 16:50:04 -19380.502547* 0.0666 FIRE: 12 16:50:04 -19380.502981* 0.0663 FIRE: 13 16:50:05 -19380.503119* 0.0613 FIRE: 14 16:50:05 -19380.503127* 0.0608 FIRE: 15 16:50:05 -19380.503144* 0.0597 FIRE: 16 16:50:05 -19380.503168* 0.0581 FIRE: 17 16:50:05 -19380.503199* 0.0560 FIRE: 18 16:50:05 -19380.503236* 0.0535 FIRE: 19 16:50:05 -19380.503277* 0.0505 FIRE: 20 16:50:05 -19380.503322* 0.0472 FIRE: 21 16:50:05 -19380.503374* 0.0430 FIRE: 22 16:50:05 -19380.503434* 0.0381 FIRE: 23 16:50:05 -19380.503499* 0.0324 FIRE: 24 16:50:05 -19380.503570* 0.0258 FIRE: 25 16:50:05 -19380.503646* 0.0229 FIRE: 26 16:50:05 -19380.503727* 0.0245 FIRE: 27 16:50:05 -19380.503817* 0.0253 FIRE: 28 16:50:05 -19380.503919* 0.0245 FIRE: 29 16:50:05 -19380.504035* 0.0224 FIRE: 30 16:50:05 -19380.504164* 0.0180 FIRE: 31 16:50:05 -19380.504293* 0.0125 FIRE: 32 16:50:06 -19380.504404* 0.0109 FIRE: 33 16:50:06 -19380.504486* 0.0094 FIRE: 34 16:50:06 -19380.504541* 0.0112 FIRE: 35 16:50:06 -19380.504570* 0.0093 FIRE: 36 16:50:06 -19380.504554* 0.0094 FIRE: 37 16:50:06 -19380.504556* 0.0091 FIRE: 38 16:50:06 -19380.504560* 0.0085 FIRE: 39 16:50:06 -19380.504565* 0.0081 FIRE: 40 16:50:06 -19380.504571* 0.0076 FIRE: 41 16:50:06 -19380.504578* 0.0070 FIRE: 42 16:50:06 -19380.504584* 0.0062 FIRE: 43 16:50:06 -19380.504591* 0.0053 FIRE: 44 16:50:06 -19380.504598* 0.0043 FIRE: 45 16:50:06 -19380.504606* 0.0035 FIRE: 46 16:50:06 -19380.504613* 0.0034 FIRE: 47 16:50:06 -19380.504619* 0.0031 FIRE: 48 16:50:06 -19380.504623* 0.0030 FIRE: 49 16:50:06 -19380.504624* 0.0024 FIRE: 50 16:50:06 -19380.504624* 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 22.182303 Iterations: 278 Function evaluations: 523 Current VFE: 22.182303305013193 Energy of Supercell: -19425.16991491522 Unrelaxed Cell Volume: 7962.565247818446 Current Relaxed Cell Volume: 7962.215900385749 Current Relaxation Volume: 0.349347432696959 Current Cell: [[ 1.99684639e+01 0.00000000e+00 0.00000000e+00] [-3.23280951e-07 1.99684632e+01 0.00000000e+00] [ 1.39257962e-06 -6.18255643e-08 1.99684635e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:33 -19380.504776* 0.0023 FIRE: 1 16:51:33 -19380.504775* 0.0033 FIRE: 2 16:51:33 -19380.504778* 0.0005 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 22.182301 Iterations: 130 Function evaluations: 301 Current VFE: 22.18230133058387 Energy of Supercell: -19425.16991491522 Unrelaxed Cell Volume: 7962.565247818446 Current Relaxed Cell Volume: 7962.215726321372 Current Relaxation Volume: 0.34952149707351055 Current Cell: [[ 1.99684632e+01 0.00000000e+00 0.00000000e+00] [-3.30359580e-07 1.99684637e+01 0.00000000e+00] [ 1.40586980e-06 -6.24582550e-08 1.99684633e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:23 -19380.504778* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 22.182301 Iterations: 112 Function evaluations: 278 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:09 -19380.504778* 0.0005 FIRE: 1 16:53:09 -19380.504778* 0.0007 FIRE: 2 16:53:09 -19380.504778* 0.0002 FIRE: 3 16:53:09 -19380.504778* 0.0005 FIRE: 4 16:53:09 -19380.504778* 0.0004 FIRE: 5 16:53:09 -19380.504778* 0.0002 FIRE: 6 16:53:09 -19380.504778* 0.0001 FIRE: 7 16:53:09 -19380.504778* 0.0001 FIRE: 8 16:53:09 -19380.504778* 0.0001 FIRE: 9 16:53:09 -19380.504778* 0.0001 FIRE: 10 16:53:09 -19380.504778* 0.0001 FIRE: 11 16:53:09 -19380.504778* 0.0001 FIRE: 12 16:53:09 -19380.504778* 0.0001 FIRE: 13 16:53:09 -19380.504778* 0.0001 FIRE: 14 16:53:10 -19380.504778* 0.0001 FIRE: 15 16:53:10 -19380.504778* 0.0001 FIRE: 16 16:53:10 -19380.504778* 0.0001 FIRE: 17 16:53:10 -19380.504778* 0.0001 FIRE: 18 16:53:10 -19380.504778* 0.0001 FIRE: 19 16:53:10 -19380.504778* 0.0000 FIRE: 20 16:53:10 -19380.504778* 0.0000 Optimization terminated successfully. Current function value: 22.182301 Iterations: 170 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 22.18230105067414 Vacancy Formation Energy (unrelaxed): 22.482835549839365 Unrelaxed Cell Volume: 7962.565247818446 Relaxed Cell Volume: 7962.215726321372 Relaxation Volume: 0.34952149707351055 Relaxed Cell Vector: [19.9684636289471, -3.372631319159217e-07, 19.9684639047097, 1.4168793256129505e-06, -6.32753101990373e-08, 19.96846286701716] Unrelaxed Cell Vector: [19.96875558793545, 0.0, 19.96875558793545, 0.0, 0.0, 19.96875558793545] Relaxed Cell: [[ 1.99684636e+01 0.00000000e+00 0.00000000e+00] [-3.37263132e-07 1.99684639e+01 0.00000000e+00] [ 1.41687933e-06 -6.32753102e-08 1.99684629e+01]] Unrelaxed Cell: [[19.96875559 0. 0. ] [ 0. 19.96875559 0. ] [ 0. 0. 19.96875559]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [22.482835549709307, 22.482835549546508, 22.482835549839365] Formation Energy By Size: [22.183227351983987, 22.18244792243422, 22.18230105067414] Relaxation Volume By Size: [0.3495304740431493, 0.34954800456853263, 0.34952149707351055] [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: [22.48283555 22.48283555] Fitting Results: (array([2.24828355e+01, 2.13504569e-08]), 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: [22.18322735 22.18244792] Fitting Results: (array([22.18163016, 0.10222027]), 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: [0.34953047 0.349548 ] Fitting Results: (array([ 0.3495664 , -0.00229909]), 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: [22.48283555 22.48283555] Fitting Results: (array([ 2.24828356e+01, -8.68913874e-08]), 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: [22.18244792 22.18230105] Fitting Results: (array([22.1820993 , 0.04357734]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.349548 0.3495215] Fitting Results: (array([0.34948509, 0.00786486]), 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: [22.48283555 22.48283555 22.48283555] Fitting Results: (array([ 2.24828355e+01, -6.17533858e-09]), array([4.06410445e-20]), 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: [22.18322735 22.18244792 22.18230105] Fitting Results: (array([22.18183649, 0.08730749]), array([1.19289854e-08]), 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: [0.34953047 0.349548 0.3495215 ] Fitting Results: (array([3.49530636e-01, 2.85585307e-04]), array([3.58341306e-10]), 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: [22.48283555 22.48283555 22.48283555] Fitting Results: (array([ 2.24828356e+01, -5.56344330e-07, 1.90999346e-06]), 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: [22.18322735 22.18244792 22.18230105] Fitting Results: (array([22.18247835, -0.21076056, 1.03478757]), 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: [0.34953047 0.349548 0.3495215 ] Fitting Results: (array([ 0.34941939, 0.0519465 , -0.17934856]), 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: [22.48283555 22.48283555 22.48283555] Fitting Results: (array([ 2.24828356e+01, -2.96557509e-07, 3.69202918e-06]), 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: [22.18322735 22.18244792 22.18230105] Fitting Results: (array([22.18236796, -0.07001444, 2.00025078]), 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: [0.34953047 0.349548 0.3495215 ] Fitting Results: (array([ 0.34943852, 0.0275525 , -0.34668187]), 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: [22.48283555 22.48283555 22.48283555] Fitting Results: (array([ 2.24828356e+01, -2.11222063e-07, 9.84433764e-06]), 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: [22.18322735 22.18244792 22.18230105] Fitting Results: (array([22.18229684, -0.02378179, 5.33342047]), 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: [0.34953047 0.349548 0.3495215 ] Fitting Results: (array([ 0.34945085, 0.01953949, -0.92438418]), 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: [[22.48283554937569, 22.482835550241642], [22.482835549756548], [22.48283555094128], [22.482835550737526], [22.48283555060624]] Formation Energy Fits By Size: [[22.181630160283632, 22.182099303750956], [22.18183649474818], [22.182478346817263], [22.182367957701516], [22.182296837842443]] Relaxation Volume Fits By Size: [[0.34956639725090183, 0.34948508567924946], [0.34953063552604263], [0.34941939023725227], [0.34943852279076754], [0.3494508492280272]] [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" 22.482835550241642 "source-unit" "eV" "source-std-uncert-value" 2.7991060177585585e-07 } "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" 3.328125931322575 "source-unit" "angstrom" } "host-b" { "source-value" 3.328125931322575 "source-unit" "angstrom" } "host-c" { "source-value" 3.328125931322575 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 22.482835549674903 "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" 3.328125931322575 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.328125931322575 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.328125931322575 "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" [ "Al" ] } } { "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" 22.182099303750956 "source-unit" "eV" "source-std-uncert-value" 0.00037904316965828983 } "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" 3.328125931322575 "source-unit" "angstrom" } "host-b" { "source-value" 3.328125931322575 "source-unit" "angstrom" } "host-c" { "source-value" 3.328125931322575 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 22.482835549674903 "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" 3.328125931322575 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.328125931322575 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.328125931322575 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.34948508567924946 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0001002759698658739 } "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" 3.328125931322575 "source-unit" "angstrom" } "host-b" { "source-value" 3.328125931322575 "source-unit" "angstrom" } "host-c" { "source-value" 3.328125931322575 "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" [ "Al" ] } } ]