element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP36_195_fgj_j Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7937', '0.25171382', '0.8348306', '0.73830109', '0.31664947', '0.91585092', '0.91632913', '0.33630538', '0.85559327'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25171382 0. 0. ] [0.8348306 0. 0.5 ] [0.73830109 0.31664947 0.91585092] [0.91632913 0.33630538 0.85559327]] spacegroup = 195 cell = [[8.7937, 0, 0], [0, 8.7937, 0], [0, 0, 8.7937]] ========================================= Step Time Energy fmax BFGS: 0 18:26:29 -48.326704 1.5247 BFGS: 1 18:26:29 -48.994200 1.2210 BFGS: 2 18:26:29 -49.892618 0.9360 BFGS: 3 18:26:29 -50.145758 0.7038 BFGS: 4 18:26:29 -50.255455 0.4840 BFGS: 5 18:26:29 -50.398191 0.4336 BFGS: 6 18:26:29 -50.431608 0.3872 BFGS: 7 18:26:29 -50.493122 0.3208 BFGS: 8 18:26:29 -50.539314 0.3125 BFGS: 9 18:26:29 -50.571603 0.1931 BFGS: 10 18:26:29 -50.583177 0.1557 BFGS: 11 18:26:29 -50.589658 0.1549 BFGS: 12 18:26:29 -50.600167 0.1501 BFGS: 13 18:26:29 -50.614958 0.1388 BFGS: 14 18:26:29 -50.629464 0.1430 BFGS: 15 18:26:29 -50.639740 0.1261 BFGS: 16 18:26:29 -50.647566 0.1039 BFGS: 17 18:26:29 -50.654586 0.0799 BFGS: 18 18:26:29 -50.659065 0.0748 BFGS: 19 18:26:29 -50.661064 0.0751 BFGS: 20 18:26:29 -50.662396 0.0753 BFGS: 21 18:26:29 -50.664724 0.0745 BFGS: 22 18:26:29 -50.669238 0.0920 BFGS: 23 18:26:29 -50.676867 0.1157 BFGS: 24 18:26:29 -50.684612 0.1248 BFGS: 25 18:26:29 -50.692448 0.1160 BFGS: 26 18:26:29 -50.699577 0.0965 BFGS: 27 18:26:29 -50.705617 0.0829 BFGS: 28 18:26:29 -50.710913 0.0988 BFGS: 29 18:26:29 -50.715486 0.0960 BFGS: 30 18:26:29 -50.719329 0.0806 BFGS: 31 18:26:29 -50.721465 0.0736 BFGS: 32 18:26:29 -50.723366 0.0731 BFGS: 33 18:26:29 -50.725880 0.0687 BFGS: 34 18:26:29 -50.727891 0.0472 BFGS: 35 18:26:29 -50.728716 0.0191 BFGS: 36 18:26:29 -50.728927 0.0172 BFGS: 37 18:26:29 -50.729024 0.0146 BFGS: 38 18:26:29 -50.729127 0.0090 BFGS: 39 18:26:29 -50.729181 0.0047 BFGS: 40 18:26:29 -50.729193 0.0011 BFGS: 41 18:26:29 -50.729194 0.0001 BFGS: 42 18:26:29 -50.729194 0.0000 BFGS: 43 18:26:29 -50.729194 0.0000 BFGS: 44 18:26:29 -50.729194 0.0000 BFGS: 45 18:26:29 -50.729194 0.0000 BFGS: 46 18:26:29 -50.729194 0.0000 BFGS: 47 18:26:29 -50.729194 0.0000 Minimization converged after 47 steps. Maximum force component: 2.822917767308457e-09 eV/Angstrom Maximum stress component: 4.430308362159295e-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 = [[2.79649824e-01 0.00000000e+00 3.27219243e-35] [7.20350176e-01 8.84433503e-36 0.00000000e+00] [3.58762287e-35 2.79649824e-01 0.00000000e+00] [0.00000000e+00 7.20350176e-01 2.95677811e-35] [0.00000000e+00 3.48104471e-35 2.79649824e-01] [2.93170702e-35 0.00000000e+00 7.20350176e-01] [8.20036128e-01 0.00000000e+00 5.00000000e-01] [1.79963872e-01 2.74183723e-36 5.00000000e-01] [5.00000000e-01 8.20036128e-01 0.00000000e+00] [5.00000000e-01 1.79963872e-01 1.00210559e-36] [0.00000000e+00 5.00000000e-01 8.20036128e-01] [1.10686212e-37 5.00000000e-01 1.79963872e-01] [7.48156265e-01 3.02827555e-01 9.13162280e-01] [2.51843735e-01 6.97172445e-01 9.13162280e-01] [2.51843735e-01 3.02827555e-01 8.68377205e-02] [7.48156265e-01 6.97172445e-01 8.68377205e-02] [9.13162280e-01 7.48156265e-01 3.02827555e-01] [9.13162280e-01 2.51843735e-01 6.97172445e-01] [8.68377205e-02 2.51843735e-01 3.02827555e-01] [8.68377205e-02 7.48156265e-01 6.97172445e-01] [3.02827555e-01 9.13162280e-01 7.48156265e-01] [6.97172445e-01 9.13162280e-01 2.51843735e-01] [3.02827555e-01 8.68377205e-02 2.51843735e-01] [6.97172445e-01 8.68377205e-02 7.48156265e-01] [9.17008213e-01 3.43151858e-01 8.55164446e-01] [8.29917874e-02 6.56848142e-01 8.55164446e-01] [8.29917874e-02 3.43151858e-01 1.44835554e-01] [9.17008213e-01 6.56848142e-01 1.44835554e-01] [8.55164446e-01 9.17008213e-01 3.43151858e-01] [8.55164446e-01 8.29917874e-02 6.56848142e-01] [1.44835554e-01 8.29917874e-02 3.43151858e-01] [1.44835554e-01 9.17008213e-01 6.56848142e-01] [3.43151858e-01 8.55164446e-01 9.17008213e-01] [6.56848142e-01 8.55164446e-01 8.29917874e-02] [3.43151858e-01 1.44835554e-01 8.29917874e-02] [6.56848142e-01 1.44835554e-01 9.17008213e-01]] cellpar = Cell([8.9623376663486, 8.9623376663486, 8.9623376663486]) forces = [[ 7.91000605e-10 0.00000000e+00 -1.77211234e-31] [-7.91000605e-10 1.84115568e-32 -1.47292454e-31] [-1.47292454e-31 7.91000605e-10 0.00000000e+00] [-1.47292454e-31 -7.91000605e-10 0.00000000e+00] [ 0.00000000e+00 -7.36462271e-32 7.91000605e-10] [ 0.00000000e+00 -7.36462271e-32 -7.91000605e-10] [ 8.81793351e-10 0.00000000e+00 0.00000000e+00] [-8.81793351e-10 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 8.81793351e-10 0.00000000e+00] [ 0.00000000e+00 -8.81793351e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 8.81793351e-10] [ 0.00000000e+00 0.00000000e+00 -8.81793351e-10] [-1.29645697e-11 2.26399981e-09 2.82291777e-09] [ 1.29645697e-11 -2.26399981e-09 2.82291777e-09] [ 1.29645697e-11 2.26399981e-09 -2.82291777e-09] [-1.29645697e-11 -2.26399981e-09 -2.82291777e-09] [ 2.82291777e-09 -1.29645697e-11 2.26399981e-09] [ 2.82291777e-09 1.29645697e-11 -2.26399981e-09] [-2.82291777e-09 1.29645697e-11 2.26399981e-09] [-2.82291777e-09 -1.29645697e-11 -2.26399981e-09] [ 2.26399981e-09 2.82291777e-09 -1.29645697e-11] [-2.26399981e-09 2.82291777e-09 1.29645697e-11] [ 2.26399981e-09 -2.82291777e-09 1.29645697e-11] [-2.26399981e-09 -2.82291777e-09 -1.29645697e-11] [ 1.38609066e-10 3.98486116e-10 -1.04936174e-09] [-1.38609066e-10 -3.98486116e-10 -1.04936174e-09] [-1.38609066e-10 3.98486116e-10 1.04936174e-09] [ 1.38609066e-10 -3.98486116e-10 1.04936174e-09] [-1.04936174e-09 1.38609066e-10 3.98486116e-10] [-1.04936174e-09 -1.38609066e-10 -3.98486116e-10] [ 1.04936174e-09 -1.38609066e-10 3.98486116e-10] [ 1.04936174e-09 1.38609066e-10 -3.98486116e-10] [ 3.98486116e-10 -1.04936174e-09 1.38609066e-10] [-3.98486116e-10 -1.04936174e-09 -1.38609066e-10] [ 3.98486116e-10 1.04936174e-09 -1.38609066e-10] [-3.98486116e-10 1.04936174e-09 1.38609066e-10]] stress = [-4.43030836e-11 -4.43030836e-11 -4.43030836e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.4091442653860107 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0