element(s): ['Pt', 'V'] AFLOW prototype label: A8B_tI18_139_hi_a Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3759', '0.46774675', '0.33718069', '0.32945211'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pt', 'Pt', 'V'] representative atom coordinates = [[0.33718069 0.33718069 0. ] [0.32945211 0. 0. ] [0. 0. 0. ]] spacegroup = 139 cell = [[8.3759, 0, 0], [0, 8.3759, 0], [0, 0, 3.9178]] ========================================= Step Time Energy fmax BFGS: 0 17:08:30 -431.516849 14.7683 BFGS: 1 17:08:30 -439.745693 14.1671 BFGS: 2 17:08:30 -442.952122 13.5544 BFGS: 3 17:08:30 -445.434016 12.6794 BFGS: 4 17:08:30 -447.565872 11.7090 BFGS: 5 17:08:30 -449.412116 10.6030 BFGS: 6 17:08:30 -451.038470 9.4549 BFGS: 7 17:08:30 -452.423016 8.1652 BFGS: 8 17:08:30 -453.596689 6.8470 BFGS: 9 17:08:30 -454.529616 5.3901 BFGS: 10 17:08:30 -455.230915 3.8882 BFGS: 11 17:08:30 -455.684043 2.2800 BFGS: 12 17:08:30 -455.891709 0.6327 BFGS: 13 17:08:30 -455.906453 0.3315 BFGS: 14 17:08:30 -455.908919 0.1101 BFGS: 15 17:08:30 -455.909140 0.0603 BFGS: 16 17:08:30 -455.909268 0.0460 BFGS: 17 17:08:30 -455.909557 0.0392 BFGS: 18 17:08:30 -455.909598 0.0160 BFGS: 19 17:08:30 -455.909602 0.0015 BFGS: 20 17:08:30 -455.909602 0.0001 BFGS: 21 17:08:30 -455.909602 0.0000 BFGS: 22 17:08:30 -455.909602 0.0000 BFGS: 23 17:08:30 -455.909602 0.0000 BFGS: 24 17:08:30 -455.909602 0.0000 Minimization converged after 24 steps. Maximum force component: 7.437440371965626e-09 eV/Angstrom Maximum stress component: 2.2096127283410974e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'V', 'V'] basis = [[3.28680103e-01 3.28680103e-01 0.00000000e+00] [6.71319897e-01 6.71319897e-01 0.00000000e+00] [6.71319897e-01 3.28680103e-01 0.00000000e+00] [3.28680103e-01 6.71319897e-01 0.00000000e+00] [8.28680103e-01 8.28680103e-01 5.00000000e-01] [1.71319897e-01 1.71319897e-01 5.00000000e-01] [1.71319897e-01 8.28680103e-01 5.00000000e-01] [8.28680103e-01 1.71319897e-01 5.00000000e-01] [3.37457137e-01 1.00000000e+00 0.00000000e+00] [6.62542863e-01 1.00000000e+00 0.00000000e+00] [1.00000000e+00 3.37457137e-01 0.00000000e+00] [1.00000000e+00 6.62542863e-01 0.00000000e+00] [8.37457137e-01 5.00000000e-01 5.00000000e-01] [1.62542863e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.37457137e-01 5.00000000e-01] [5.00000000e-01 1.62542863e-01 5.00000000e-01] [1.00000000e+00 1.00000000e+00 1.80269603e-49] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[8.088589968762685, -3.458955816836803e-37, -1.7453049636793653e-32], [6.158324858773897e-36, 8.088589968762689, 2.3403785391868326e-17], [2.803396060378848e-33, 1.0925178308951678e-17, 3.795580357343294]]) forces = [[-5.36426168e-09 -5.36426168e-09 -1.55211266e-26] [ 5.36426168e-09 5.36426168e-09 1.55211266e-26] [ 5.36426168e-09 -5.36426168e-09 -1.55211266e-26] [-5.36426168e-09 5.36426168e-09 1.55211266e-26] [-5.36426168e-09 -5.36426168e-09 -1.55211266e-26] [ 5.36426168e-09 5.36426168e-09 1.55211266e-26] [ 5.36426168e-09 -5.36426168e-09 -1.55211266e-26] [-5.36426168e-09 5.36426168e-09 1.55211266e-26] [ 7.43744037e-09 -3.18050213e-46 -1.60480401e-41] [-7.43744037e-09 -1.59519310e-30 1.60480355e-41] [-7.97596551e-31 7.43744037e-09 2.15197283e-26] [-5.66256592e-45 -7.43744037e-09 -2.15197283e-26] [ 7.43744037e-09 -3.18050213e-46 -1.60480401e-41] [-7.43744037e-09 -1.59519310e-30 1.60480355e-41] [ 5.66256592e-45 7.43744037e-09 2.15197283e-26] [-5.66256592e-45 -7.43744037e-09 -2.15197283e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 4.48339920e-11 4.48339920e-11 -2.20961273e-10 2.86528999e-26 3.21188092e-33 -3.34660943e-49] energy per atom = -25.328311246109212 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0