element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_98_2cef_g Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8086', '3.9063285', '0.55799706', '0.81446766', '0.22553953', '0.73478507', '0.25137136', '0.87305647', '0.56156261'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.55799706] [0. 0. 0.81446766] [0.77446047 0.22553953 0. ] [0.73478507 0.25 0.125 ] [0.75137136 0.37305647 0.06156261]] spacegroup = 98 cell = [[5.8086, 0, 0], [0, 5.8086, 0], [0, 0, 22.6903]] ========================================= Step Time Energy fmax BFGS: 0 18:08:39 -68.314617 0.8223 BFGS: 1 18:08:39 -68.467777 0.6599 BFGS: 2 18:08:39 -68.712978 0.0768 BFGS: 3 18:08:39 -68.715416 0.0716 BFGS: 4 18:08:39 -68.723029 0.0359 BFGS: 5 18:08:39 -68.723490 0.0358 BFGS: 6 18:08:39 -68.727165 0.0363 BFGS: 7 18:08:39 -68.728012 0.0375 BFGS: 8 18:08:39 -68.728392 0.0384 BFGS: 9 18:08:39 -68.728644 0.0387 BFGS: 10 18:08:39 -68.729377 0.0387 BFGS: 11 18:08:39 -68.730529 0.0378 BFGS: 12 18:08:39 -68.731978 0.0404 BFGS: 13 18:08:39 -68.732918 0.0351 BFGS: 14 18:08:39 -68.733371 0.0299 BFGS: 15 18:08:39 -68.733724 0.0283 BFGS: 16 18:08:39 -68.734351 0.0294 BFGS: 17 18:08:39 -68.735256 0.0273 BFGS: 18 18:08:39 -68.736075 0.0242 BFGS: 19 18:08:39 -68.736485 0.0239 BFGS: 20 18:08:39 -68.736689 0.0235 BFGS: 21 18:08:39 -68.736931 0.0234 BFGS: 22 18:08:39 -68.737289 0.0237 BFGS: 23 18:08:39 -68.737645 0.0243 BFGS: 24 18:08:39 -68.737889 0.0248 BFGS: 25 18:08:39 -68.738087 0.0250 BFGS: 26 18:08:39 -68.738436 0.0250 BFGS: 27 18:08:39 -68.739265 0.0351 BFGS: 28 18:08:39 -68.741191 0.0531 BFGS: 29 18:08:39 -68.743277 0.0614 BFGS: 30 18:08:39 -68.745574 0.0642 BFGS: 31 18:08:39 -68.747993 0.0634 BFGS: 32 18:08:39 -68.750435 0.0601 BFGS: 33 18:08:39 -68.752799 0.0548 BFGS: 34 18:08:39 -68.754993 0.0482 BFGS: 35 18:08:39 -68.756943 0.0406 BFGS: 36 18:08:39 -68.758595 0.0324 BFGS: 37 18:08:39 -68.759911 0.0238 BFGS: 38 18:08:39 -68.760875 0.0188 BFGS: 39 18:08:39 -68.761487 0.0236 BFGS: 40 18:08:40 -68.761774 0.0284 BFGS: 41 18:08:40 -68.761833 0.0302 BFGS: 42 18:08:40 -68.761890 0.0317 BFGS: 43 18:08:40 -68.761971 0.0331 BFGS: 44 18:08:40 -68.762094 0.0343 BFGS: 45 18:08:40 -68.762327 0.0357 BFGS: 46 18:08:40 -68.762639 0.0368 BFGS: 47 18:08:40 -68.762975 0.0377 BFGS: 48 18:08:40 -68.763527 0.0377 BFGS: 49 18:08:40 -68.764389 0.0368 BFGS: 50 18:08:40 -68.765594 0.0350 BFGS: 51 18:08:40 -68.766962 0.0331 BFGS: 52 18:08:40 -68.768254 0.0365 BFGS: 53 18:08:40 -68.769350 0.0409 BFGS: 54 18:08:40 -68.770169 0.0444 BFGS: 55 18:08:40 -68.770847 0.0441 BFGS: 56 18:08:40 -68.771724 0.0372 BFGS: 57 18:08:40 -68.772744 0.0249 BFGS: 58 18:08:40 -68.773206 0.0170 BFGS: 59 18:08:40 -68.773427 0.0134 BFGS: 60 18:08:40 -68.773601 0.0120 BFGS: 61 18:08:40 -68.773714 0.0100 BFGS: 62 18:08:40 -68.773790 0.0077 BFGS: 63 18:08:40 -68.773834 0.0059 BFGS: 64 18:08:40 -68.773872 0.0047 BFGS: 65 18:08:40 -68.773917 0.0063 BFGS: 66 18:08:40 -68.773968 0.0061 BFGS: 67 18:08:40 -68.774009 0.0038 BFGS: 68 18:08:40 -68.774026 0.0011 BFGS: 69 18:08:40 -68.774029 0.0003 BFGS: 70 18:08:40 -68.774030 0.0001 BFGS: 71 18:08:40 -68.774030 0.0001 BFGS: 72 18:08:40 -68.774030 0.0000 BFGS: 73 18:08:40 -68.774030 0.0000 BFGS: 74 18:08:40 -68.774030 0.0000 BFGS: 75 18:08:40 -68.774030 0.0000 BFGS: 76 18:08:40 -68.774030 0.0000 BFGS: 77 18:08:40 -68.774030 0.0000 Minimization converged after 77 steps. Maximum force component: 6.616920039534882e-09 eV/Angstrom Maximum stress component: 2.359855271740795e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 4.11217995e-32 5.65845960e-01] [5.00000000e-01 5.00000000e-01 6.58459602e-02] [0.00000000e+00 5.00000000e-01 8.15845960e-01] [5.00000000e-01 2.05608998e-32 3.15845960e-01] [5.00000000e-01 0.00000000e+00 1.84154040e-01] [0.00000000e+00 5.00000000e-01 6.84154040e-01] [5.00000000e-01 5.00000000e-01 9.34154040e-01] [0.00000000e+00 2.26169897e-32 4.34154040e-01] [1.09752531e-32 2.05608998e-33 8.08221353e-01] [5.00000000e-01 5.00000000e-01 3.08221353e-01] [0.00000000e+00 5.00000000e-01 5.82213534e-02] [5.00000000e-01 4.93461594e-32 5.58221353e-01] [5.00000000e-01 6.37387893e-32 9.41778647e-01] [4.04615279e-32 5.00000000e-01 4.41778647e-01] [5.00000000e-01 5.00000000e-01 6.91778647e-01] [0.00000000e+00 0.00000000e+00 1.91778647e-01] [7.54672879e-01 2.45327121e-01 1.00000000e+00] [7.45327121e-01 2.54672879e-01 5.00000000e-01] [7.54672879e-01 2.54672879e-01 2.50000000e-01] [7.45327121e-01 2.45327121e-01 7.50000000e-01] [2.54672879e-01 7.45327121e-01 5.00000000e-01] [2.45327121e-01 7.54672879e-01 1.00000000e+00] [2.54672879e-01 7.54672879e-01 7.50000000e-01] [2.45327121e-01 7.45327121e-01 2.50000000e-01] [7.73607857e-01 2.50000000e-01 1.25000000e-01] [7.26392143e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.73607857e-01 3.75000000e-01] [7.50000000e-01 2.26392143e-01 8.75000000e-01] [2.73607857e-01 7.50000000e-01 6.25000000e-01] [2.26392143e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.73607857e-01 8.75000000e-01] [2.50000000e-01 7.26392143e-01 3.75000000e-01] [7.58486773e-01 3.76098520e-01 6.22980488e-02] [7.41513227e-01 1.23901480e-01 5.62298049e-01] [6.23901480e-01 2.58486773e-01 3.12298049e-01] [8.76098520e-01 2.41513227e-01 8.12298049e-01] [7.41513227e-01 3.76098520e-01 6.87701951e-01] [7.58486773e-01 1.23901480e-01 1.87701951e-01] [8.76098520e-01 2.58486773e-01 4.37701951e-01] [6.23901480e-01 2.41513227e-01 9.37701951e-01] [2.58486773e-01 8.76098520e-01 5.62298049e-01] [2.41513227e-01 6.23901480e-01 6.22980488e-02] [1.23901480e-01 7.58486773e-01 8.12298049e-01] [3.76098520e-01 7.41513227e-01 3.12298049e-01] [2.41513227e-01 8.76098520e-01 1.87701951e-01] [2.58486773e-01 6.23901480e-01 6.87701951e-01] [3.76098520e-01 7.58486773e-01 9.37701951e-01] [1.23901480e-01 7.41513227e-01 4.37701951e-01]] cellpar = Cell([[5.994850315926674, -2.345492646474999e-37, -1.0753946129251477e-38], [3.1624679534583862e-37, 5.994850315926673, 2.853298183192875e-17], [9.134487241451966e-38, 1.1130046952497495e-16, 22.152523308506556]]) forces = [[ 1.47784470e-31 3.32451821e-26 6.61692004e-09] [-3.69461176e-32 3.32451821e-26 6.61692004e-09] [-1.47784470e-31 3.32451821e-26 6.61692004e-09] [-2.95568940e-31 3.32452559e-26 6.61692004e-09] [-1.47784470e-31 -3.32449604e-26 -6.61692004e-09] [-2.72845539e-47 -3.32450343e-26 -6.61692004e-09] [-1.47784470e-31 -3.32452329e-26 -6.61692004e-09] [-1.10838353e-31 -3.32453114e-26 -6.61692004e-09] [-5.33306377e-48 -6.49814802e-27 -1.29334922e-09] [ 3.69461176e-31 -6.49829580e-27 -1.29334922e-09] [-5.33306377e-48 -6.49844358e-27 -1.29334922e-09] [ 2.95568940e-31 -6.49844358e-27 -1.29334922e-09] [ 2.95568940e-31 6.49844358e-27 1.29334922e-09] [ 4.43353411e-31 6.49867219e-27 1.29334922e-09] [ 2.95568940e-31 6.49800023e-27 1.29334922e-09] [-3.69461176e-31 6.49829580e-27 1.29334922e-09] [ 5.85126927e-09 -5.85126927e-09 -2.78485039e-26] [-5.85126927e-09 5.85126927e-09 2.78498691e-26] [ 5.85126927e-09 5.85126927e-09 2.78495961e-26] [-5.85126927e-09 -5.85126927e-09 -2.78485039e-26] [ 5.85126927e-09 -5.85126927e-09 -2.78485039e-26] [-5.85126927e-09 5.85126927e-09 2.78495961e-26] [ 5.85126927e-09 5.85126927e-09 2.78497326e-26] [-5.85126927e-09 -5.85126927e-09 -2.78485039e-26] [-1.42473777e-10 -2.95568940e-31 -1.15120604e-48] [ 1.42473777e-10 -5.57430424e-48 -2.55578578e-49] [-2.95568940e-31 -1.42473777e-10 -6.77774314e-28] [-2.95568940e-31 1.42473777e-10 6.77842576e-28] [-1.42473777e-10 -2.95568940e-31 -1.15120604e-48] [ 1.42473777e-10 -3.23278529e-32 -4.09445646e-49] [ 2.03203647e-31 -1.42473777e-10 -6.77637788e-28] [-7.38922351e-32 1.42473777e-10 6.77842576e-28] [ 8.00483816e-10 1.50897951e-09 -4.12888218e-09] [-8.00483816e-10 -1.50897951e-09 -4.12888218e-09] [-1.50897951e-09 8.00483816e-10 -4.12888218e-09] [ 1.50897951e-09 -8.00483816e-10 -4.12888218e-09] [-8.00483816e-10 1.50897951e-09 4.12888218e-09] [ 8.00483816e-10 -1.50897951e-09 4.12888218e-09] [ 1.50897951e-09 8.00483816e-10 4.12888218e-09] [-1.50897951e-09 -8.00483816e-10 4.12888218e-09] [ 8.00483816e-10 1.50897951e-09 -4.12888218e-09] [-8.00483816e-10 -1.50897951e-09 -4.12888218e-09] [-1.50897951e-09 8.00483816e-10 -4.12888218e-09] [ 1.50897951e-09 -8.00483816e-10 -4.12888218e-09] [-8.00483816e-10 1.50897951e-09 4.12888218e-09] [ 8.00483816e-10 -1.50897951e-09 4.12888218e-09] [ 1.50897951e-09 8.00483816e-10 4.12888218e-09] [-1.50897951e-09 -8.00483816e-10 4.12888218e-09]] stress = [ 1.87595022e-11 1.87595022e-11 -2.35985527e-11 3.18358603e-27 -1.40608182e-48 6.08004764e-65] energy per atom = -1.4327922828865374 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0