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 12:13:46 -68.314617 0.822311 BFGS: 1 12:13:46 -68.467777 0.659932 BFGS: 2 12:13:46 -68.712978 0.076842 BFGS: 3 12:13:46 -68.715416 0.071620 BFGS: 4 12:13:46 -68.723029 0.035873 BFGS: 5 12:13:47 -68.723490 0.035775 BFGS: 6 12:13:47 -68.727165 0.036317 BFGS: 7 12:13:47 -68.728012 0.037474 BFGS: 8 12:13:47 -68.728392 0.038392 BFGS: 9 12:13:48 -68.728644 0.038684 BFGS: 10 12:13:48 -68.729377 0.038750 BFGS: 11 12:13:48 -68.730529 0.037766 BFGS: 12 12:13:49 -68.731978 0.040355 BFGS: 13 12:13:49 -68.732918 0.035083 BFGS: 14 12:13:49 -68.733371 0.029887 BFGS: 15 12:13:49 -68.733724 0.028298 BFGS: 16 12:13:50 -68.734351 0.029376 BFGS: 17 12:13:50 -68.735256 0.027252 BFGS: 18 12:13:50 -68.736075 0.024187 BFGS: 19 12:13:51 -68.736485 0.023912 BFGS: 20 12:13:51 -68.736689 0.023481 BFGS: 21 12:13:51 -68.736931 0.023422 BFGS: 22 12:13:51 -68.737289 0.023689 BFGS: 23 12:13:52 -68.737645 0.024287 BFGS: 24 12:13:52 -68.737889 0.024813 BFGS: 25 12:13:52 -68.738087 0.025042 BFGS: 26 12:13:52 -68.738436 0.024998 BFGS: 27 12:13:53 -68.739265 0.035086 BFGS: 28 12:13:53 -68.741191 0.053070 BFGS: 29 12:13:53 -68.743277 0.061376 BFGS: 30 12:13:53 -68.745574 0.064207 BFGS: 31 12:13:54 -68.747993 0.063442 BFGS: 32 12:13:54 -68.750435 0.060095 BFGS: 33 12:13:54 -68.752799 0.054844 BFGS: 34 12:13:54 -68.754993 0.048207 BFGS: 35 12:13:54 -68.756943 0.040598 BFGS: 36 12:13:55 -68.758595 0.032355 BFGS: 37 12:13:55 -68.759911 0.023770 BFGS: 38 12:13:55 -68.760875 0.018820 BFGS: 39 12:13:55 -68.761487 0.023598 BFGS: 40 12:13:56 -68.761774 0.028415 BFGS: 41 12:13:56 -68.761833 0.030195 BFGS: 42 12:13:56 -68.761890 0.031666 BFGS: 43 12:13:56 -68.761971 0.033053 BFGS: 44 12:13:57 -68.762094 0.034325 BFGS: 45 12:13:57 -68.762327 0.035710 BFGS: 46 12:13:57 -68.762639 0.036821 BFGS: 47 12:13:57 -68.762975 0.037720 BFGS: 48 12:13:57 -68.763527 0.037732 BFGS: 49 12:13:58 -68.764389 0.036769 BFGS: 50 12:13:58 -68.765594 0.035027 BFGS: 51 12:13:58 -68.766962 0.033149 BFGS: 52 12:13:58 -68.768254 0.036482 BFGS: 53 12:13:58 -68.769350 0.040921 BFGS: 54 12:13:59 -68.770169 0.044353 BFGS: 55 12:13:59 -68.770847 0.044089 BFGS: 56 12:13:59 -68.771724 0.037210 BFGS: 57 12:13:59 -68.772744 0.024864 BFGS: 58 12:13:59 -68.773206 0.016951 BFGS: 59 12:14:00 -68.773427 0.013404 BFGS: 60 12:14:00 -68.773601 0.011955 BFGS: 61 12:14:00 -68.773714 0.009998 BFGS: 62 12:14:00 -68.773790 0.007721 BFGS: 63 12:14:01 -68.773834 0.005907 BFGS: 64 12:14:01 -68.773872 0.004729 BFGS: 65 12:14:01 -68.773917 0.006285 BFGS: 66 12:14:01 -68.773968 0.006102 BFGS: 67 12:14:01 -68.774009 0.003756 BFGS: 68 12:14:02 -68.774026 0.001120 BFGS: 69 12:14:02 -68.774029 0.000344 BFGS: 70 12:14:02 -68.774030 0.000121 BFGS: 71 12:14:02 -68.774030 0.000056 BFGS: 72 12:14:02 -68.774030 0.000044 BFGS: 73 12:14:03 -68.774030 0.000019 BFGS: 74 12:14:03 -68.774030 0.000004 BFGS: 75 12:14:03 -68.774030 0.000001 BFGS: 76 12:14:03 -68.774030 0.000000 BFGS: 77 12:14:03 -68.774030 0.000000 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