element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_162_2ijk_l Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7334', '0.37841546', '0.18506348', '0.41899331', '0.2528736', '0.3778118', '0.65251892', '0.31148063', '0.46102213', '0.21748308'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.18506348 0.81493652 0. ] [0.41899331 0.58100669 0. ] [0.2528736 0.7471264 0.5 ] [0.6221882 0. 0.34748108] [0.53897787 0.8504585 0.21748308]] spacegroup = 162 cell = [[11.7334, 0, 0], [-5.8667, 10.161422472764, 0], [0, 0, 4.4401]] ========================================= Step Time Energy fmax BFGS: 0 09:09:20 -319.905421 2.498570 BFGS: 1 09:09:21 -320.716094 1.192983 BFGS: 2 09:09:21 -320.972561 0.417178 BFGS: 3 09:09:21 -321.011493 0.235015 BFGS: 4 09:09:21 -321.034074 0.219108 BFGS: 5 09:09:21 -321.042875 0.213421 BFGS: 6 09:09:21 -321.061823 0.223362 BFGS: 7 09:09:21 -321.072304 0.226957 BFGS: 8 09:09:21 -321.083616 0.225470 BFGS: 9 09:09:21 -321.095692 0.219095 BFGS: 10 09:09:21 -321.110863 0.207208 BFGS: 11 09:09:21 -321.123764 0.192706 BFGS: 12 09:09:21 -321.133093 0.174962 BFGS: 13 09:09:21 -321.139833 0.151990 BFGS: 14 09:09:21 -321.145632 0.120893 BFGS: 15 09:09:21 -321.150699 0.114897 BFGS: 16 09:09:21 -321.154461 0.084222 BFGS: 17 09:09:21 -321.156675 0.074802 BFGS: 18 09:09:21 -321.157833 0.055409 BFGS: 19 09:09:21 -321.158461 0.040841 BFGS: 20 09:09:21 -321.158825 0.029920 BFGS: 21 09:09:21 -321.159025 0.015609 BFGS: 22 09:09:21 -321.159092 0.013696 BFGS: 23 09:09:21 -321.159109 0.013298 BFGS: 24 09:09:22 -321.159119 0.012998 BFGS: 25 09:09:22 -321.159145 0.012324 BFGS: 26 09:09:22 -321.159200 0.015935 BFGS: 27 09:09:22 -321.159314 0.024246 BFGS: 28 09:09:22 -321.159475 0.025817 BFGS: 29 09:09:22 -321.159595 0.015459 BFGS: 30 09:09:22 -321.159631 0.003926 BFGS: 31 09:09:22 -321.159634 0.000230 BFGS: 32 09:09:22 -321.159634 0.000027 BFGS: 33 09:09:22 -321.159634 0.000002 BFGS: 34 09:09:22 -321.159634 0.000000 BFGS: 35 09:09:22 -321.159634 0.000000 BFGS: 36 09:09:22 -321.159634 0.000000 Minimization converged after 36 steps. Maximum force component: 4.957816184212686e-09 eV/Angstrom Maximum stress component: 6.885508669148823e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.88413400e-01 8.11586600e-01 0.00000000e+00] [1.88413400e-01 3.76826800e-01 0.00000000e+00] [6.23173200e-01 8.11586600e-01 3.76673657e-35] [8.11586600e-01 1.88413400e-01 9.92117232e-35] [8.11586600e-01 6.23173200e-01 9.99344456e-35] [3.76826800e-01 1.88413400e-01 7.62385917e-35] [4.22707468e-01 5.77292532e-01 0.00000000e+00] [4.22707468e-01 8.45414936e-01 4.47412514e-35] [1.54585064e-01 5.77292532e-01 1.17404950e-35] [5.77292532e-01 4.22707468e-01 2.25557773e-35] [5.77292532e-01 1.54585064e-01 0.00000000e+00] [8.45414936e-01 4.22707468e-01 3.73530956e-36] [2.52426975e-01 7.47573025e-01 5.00000000e-01] [2.52426975e-01 5.04853950e-01 5.00000000e-01] [4.95146050e-01 7.47573025e-01 5.00000000e-01] [7.47573025e-01 2.52426975e-01 5.00000000e-01] [7.47573025e-01 4.95146050e-01 5.00000000e-01] [5.04853950e-01 2.52426975e-01 5.00000000e-01] [6.24910390e-01 0.00000000e+00 3.49489842e-01] [1.00000000e+00 6.24910390e-01 3.49489842e-01] [3.75089610e-01 3.75089610e-01 3.49489842e-01] [1.00000000e+00 3.75089610e-01 6.50510158e-01] [3.75089610e-01 2.52045969e-33 6.50510158e-01] [6.24910390e-01 6.24910390e-01 6.50510158e-01] [5.39837572e-01 8.52334130e-01 2.23391637e-01] [1.47665870e-01 6.87503442e-01 2.23391637e-01] [3.12496558e-01 4.60162428e-01 2.23391637e-01] [1.47665870e-01 4.60162428e-01 7.76608363e-01] [3.12496558e-01 8.52334130e-01 7.76608363e-01] [5.39837572e-01 6.87503442e-01 7.76608363e-01] [4.60162428e-01 1.47665870e-01 7.76608363e-01] [8.52334130e-01 3.12496558e-01 7.76608363e-01] [6.87503442e-01 5.39837572e-01 7.76608363e-01] [8.52334130e-01 5.39837572e-01 2.23391637e-01] [6.87503442e-01 1.47665870e-01 2.23391637e-01] [4.60162428e-01 3.12496558e-01 2.23391637e-01]] cellpar = Cell([[11.64754431642997, 2.4735194714408703e-18, 2.8012764361708393e-36], [-5.823772158214985, 10.08706926973341, -2.2081685291024313e-36], [-9.217685254081307e-37, -2.7304256592500388e-36, 4.3880858558031095]]) forces = [[-1.01788880e-09 5.87678372e-10 5.76931563e-31] [ 1.29613622e-27 -1.17535674e-09 3.60582227e-30] [ 1.01788880e-09 5.87678372e-10 3.46158938e-30] [ 1.01788880e-09 -5.87678372e-10 -1.15386313e-30] [-1.29613622e-27 1.17535674e-09 3.46158938e-30] [-1.01788880e-09 -5.87678372e-10 -4.61545251e-30] [ 1.55820334e-09 -8.99629115e-10 -5.76931563e-31] [ 1.44690735e-25 1.79925823e-09 -1.44041398e-46] [-1.55820334e-09 -8.99629115e-10 -1.44232891e-30] [-1.55820334e-09 8.99629115e-10 1.67050985e-31] [ 6.21044183e-26 -1.79925823e-09 -1.73079469e-30] [ 1.55820334e-09 8.99629115e-10 1.15386313e-30] [ 1.64033376e-09 -9.47047137e-10 1.15386313e-30] [-7.64959547e-26 1.89409427e-09 1.73079469e-30] [-1.64033376e-09 -9.47047137e-10 5.76931563e-31] [-1.64033376e-09 9.47047137e-10 -2.52407559e-31] [-7.40450272e-26 -1.89409427e-09 5.76931563e-31] [ 1.64033376e-09 9.47047137e-10 3.18689392e-46] [ 3.29717843e-12 -6.26013661e-31 -4.95781618e-09] [-1.64858921e-12 2.85544028e-12 -4.95781618e-09] [-1.64858921e-12 -2.85544028e-12 -4.95781618e-09] [ 1.64858921e-12 -2.85544028e-12 4.95781618e-09] [-3.29717843e-12 6.26013661e-31 4.95781618e-09] [ 1.64858921e-12 2.85544028e-12 4.95781618e-09] [-1.32628826e-09 -5.00176067e-10 -2.66798513e-09] [ 1.09630931e-09 -8.98511291e-10 -2.66798513e-09] [ 2.29978949e-10 1.39868736e-09 -2.66798513e-09] [-2.29978949e-10 1.39868736e-09 2.66798513e-09] [ 1.32628826e-09 -5.00176067e-10 2.66798513e-09] [-1.09630931e-09 -8.98511291e-10 2.66798513e-09] [ 1.32628826e-09 5.00176067e-10 2.66798513e-09] [-1.09630931e-09 8.98511291e-10 2.66798513e-09] [-2.29978949e-10 -1.39868736e-09 2.66798513e-09] [ 2.29978949e-10 -1.39868736e-09 -2.66798513e-09] [-1.32628826e-09 5.00176067e-10 -2.66798513e-09] [ 1.09630931e-09 8.98511291e-10 -2.66798513e-09]] stress = [3.08577438e-11 3.08577438e-11 6.88550867e-11 2.37628787e-32 4.65574449e-49 1.01275394e-26] energy per atom = -8.921100943444177 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0