element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_56_ace_e Parameter names: ['a', 'b/a', 'c/a', 'z2', '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: ['4.7491', '1.7235055', '1.8103009', '0.63889715', '0.41550114', '0.94700885', '0.19965341', '0.64578714', '0.93695194', '0.34105637'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.63889715] [0.41550114 0.94700885 0.19965341] [0.64578714 0.93695194 0.34105637]] spacegroup = 56 cell = [[4.7491, 0, 0], [0, 8.1851, 0], [0, 0, 8.5973]] ========================================= Step Time Energy fmax BFGS: 0 16:01:44 -181.978615 1.603515 BFGS: 1 16:01:44 -182.240707 1.038126 BFGS: 2 16:01:44 -182.444153 0.311774 BFGS: 3 16:01:44 -182.451576 0.292846 BFGS: 4 16:01:44 -182.470687 0.239029 BFGS: 5 16:01:44 -182.483196 0.271668 BFGS: 6 16:01:44 -182.503286 0.213878 BFGS: 7 16:01:44 -182.513500 0.173571 BFGS: 8 16:01:44 -182.521345 0.174072 BFGS: 9 16:01:44 -182.527006 0.170116 BFGS: 10 16:01:44 -182.530974 0.156695 BFGS: 11 16:01:44 -182.533950 0.145732 BFGS: 12 16:01:44 -182.537618 0.138862 BFGS: 13 16:01:44 -182.542596 0.134142 BFGS: 14 16:01:44 -182.547739 0.152478 BFGS: 15 16:01:44 -182.551417 0.128940 BFGS: 16 16:01:44 -182.554305 0.090196 BFGS: 17 16:01:44 -182.557227 0.117776 BFGS: 18 16:01:44 -182.560296 0.120818 BFGS: 19 16:01:44 -182.561978 0.062774 BFGS: 20 16:01:44 -182.562392 0.035399 BFGS: 21 16:01:44 -182.562480 0.037222 BFGS: 22 16:01:44 -182.562595 0.037878 BFGS: 23 16:01:44 -182.562845 0.038209 BFGS: 24 16:01:44 -182.563221 0.045528 BFGS: 25 16:01:45 -182.563555 0.031621 BFGS: 26 16:01:45 -182.563688 0.020136 BFGS: 27 16:01:45 -182.563720 0.020599 BFGS: 28 16:01:45 -182.563739 0.020147 BFGS: 29 16:01:45 -182.563792 0.018390 BFGS: 30 16:01:45 -182.563895 0.023195 BFGS: 31 16:01:45 -182.564067 0.027228 BFGS: 32 16:01:45 -182.564223 0.019316 BFGS: 33 16:01:45 -182.564284 0.006229 BFGS: 34 16:01:45 -182.564292 0.000614 BFGS: 35 16:01:45 -182.564292 0.000047 BFGS: 36 16:01:45 -182.564292 0.000005 BFGS: 37 16:01:45 -182.564292 0.000000 BFGS: 38 16:01:45 -182.564292 0.000000 BFGS: 39 16:01:45 -182.564292 0.000000 BFGS: 40 16:01:45 -182.564292 0.000000 Minimization converged after 40 steps. Maximum force component: 8.053747044267645e-09 eV/Angstrom Maximum stress component: 8.886962307982813e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.25 0.25 0.64026637] [0.75 0.75 0.85973363] [0.75 0.75 0.35973363] [0.25 0.25 0.14026637] [0.39715298 0.94749286 0.20917627] [0.10284702 0.55250714 0.20917627] [0.60284702 0.44749286 0.29082373] [0.89715298 0.05250714 0.29082373] [0.60284702 0.05250714 0.79082373] [0.89715298 0.44749286 0.79082373] [0.39715298 0.55250714 0.70917627] [0.10284702 0.94749286 0.70917627] [0.63684564 0.93673658 0.34039287] [0.86315436 0.56326342 0.34039287] [0.36315436 0.43673658 0.15960713] [0.13684564 0.06326342 0.15960713] [0.36315436 0.06326342 0.65960713] [0.13684564 0.43673658 0.65960713] [0.63684564 0.56326342 0.84039287] [0.86315436 0.93673658 0.84039287]] cellpar = Cell([[4.780367503802961, -1.1833393568140752e-36, 0.0], [-1.5665933522457646e-35, 8.037561961985416, 0.0], [0.0, 0.0, 8.607881794676295]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.35690315e-31 -3.17025920e-30 -6.79406499e-10] [ 0.00000000e+00 0.00000000e+00 6.79406499e-10] [ 6.17912125e-66 -3.17025920e-30 6.79406499e-10] [-4.71380630e-31 3.17025920e-30 -6.79406499e-10] [ 1.41081259e-09 -2.21587776e-10 7.05632169e-10] [-1.41081259e-09 2.21587776e-10 7.05632169e-10] [-1.41081259e-09 -2.21587776e-10 -7.05632169e-10] [ 1.41081259e-09 2.21587776e-10 -7.05632169e-10] [-1.41081259e-09 2.21587776e-10 -7.05632169e-10] [ 1.41081259e-09 -2.21587776e-10 -7.05632169e-10] [ 1.41081259e-09 2.21587776e-10 7.05632169e-10] [-1.41081259e-09 -2.21587776e-10 7.05632169e-10] [-8.34235819e-10 -8.05374704e-09 -8.23783316e-12] [ 8.34235819e-10 8.05374704e-09 -8.23783316e-12] [ 8.34235819e-10 -8.05374704e-09 8.23783316e-12] [-8.34235819e-10 8.05374704e-09 8.23783316e-12] [ 8.34235819e-10 8.05374704e-09 8.23783316e-12] [-8.34235819e-10 -8.05374704e-09 8.23783316e-12] [-8.34235819e-10 8.05374704e-09 -8.23783316e-12] [ 8.34235819e-10 -8.05374704e-09 -8.23783316e-12]] stress = [-2.21575913e-11 8.88696231e-11 -1.93964480e-11 0.00000000e+00 0.00000000e+00 -5.32866033e-46] energy per atom = -7.606845499688169 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0