element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_48_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2508', '1.1477432', '0.54880739', '0.53383947', '0.39942263', '0.38668341', '0.4158417', '0.34881125', '0.45181576'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.28383947 0. 0. ] [0.14942263 0. 0.5 ] [0. 0.13668341 0. ] [0.1658417 0.09881125 0.20181576]] spacegroup = 48 cell = [[8.2508, 0, 0], [0, 9.4698, 0], [0, 0, 4.5281]] ========================================= Step Time Energy fmax BFGS: 0 17:01:01 -170.875030 3.448519 BFGS: 1 17:01:01 -171.692887 1.422703 BFGS: 2 17:01:01 -171.846555 0.473139 BFGS: 3 17:01:01 -171.880061 0.508323 BFGS: 4 17:01:02 -171.899449 0.513227 BFGS: 5 17:01:02 -171.913526 0.494232 BFGS: 6 17:01:02 -171.936045 0.430896 BFGS: 7 17:01:02 -171.949429 0.369316 BFGS: 8 17:01:02 -171.960301 0.310088 BFGS: 9 17:01:02 -171.973679 0.288650 BFGS: 10 17:01:03 -171.987778 0.354979 BFGS: 11 17:01:03 -172.001969 0.350454 BFGS: 12 17:01:03 -172.015053 0.297628 BFGS: 13 17:01:03 -172.025714 0.208594 BFGS: 14 17:01:03 -172.032712 0.191979 BFGS: 15 17:01:03 -172.034972 0.192167 BFGS: 16 17:01:04 -172.036020 0.186017 BFGS: 17 17:01:04 -172.038989 0.157887 BFGS: 18 17:01:04 -172.042465 0.169475 BFGS: 19 17:01:04 -172.047443 0.162621 BFGS: 20 17:01:04 -172.051587 0.122895 BFGS: 21 17:01:05 -172.053429 0.099266 BFGS: 22 17:01:05 -172.054007 0.099324 BFGS: 23 17:01:05 -172.054341 0.095443 BFGS: 24 17:01:05 -172.054937 0.088562 BFGS: 25 17:01:05 -172.056215 0.096125 BFGS: 26 17:01:06 -172.058748 0.136477 BFGS: 27 17:01:06 -172.061552 0.145988 BFGS: 28 17:01:06 -172.064577 0.137274 BFGS: 29 17:01:07 -172.067554 0.115955 BFGS: 30 17:01:07 -172.070136 0.084694 BFGS: 31 17:01:07 -172.071929 0.044929 BFGS: 32 17:01:08 -172.072467 0.006727 BFGS: 33 17:01:08 -172.072479 0.002687 BFGS: 34 17:01:09 -172.072482 0.000259 BFGS: 35 17:01:09 -172.072482 0.000109 BFGS: 36 17:01:10 -172.072482 0.000033 BFGS: 37 17:01:10 -172.072482 0.000014 BFGS: 38 17:01:10 -172.072482 0.000005 BFGS: 39 17:01:11 -172.072482 0.000001 BFGS: 40 17:01:11 -172.072482 0.000000 BFGS: 41 17:01:11 -172.072482 0.000000 BFGS: 42 17:01:12 -172.072482 0.000000 BFGS: 43 17:01:12 -172.072482 0.000000 Minimization converged after 43 steps. Maximum force component: 2.4430679831585755e-09 eV/Angstrom Maximum stress component: 7.838755126161793e-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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.61894381e-01 0.00000000e+00 1.01533525e-35] [7.38105619e-01 0.00000000e+00 8.94114695e-37] [2.38105619e-01 5.00000000e-01 5.00000000e-01] [7.61894381e-01 5.00000000e-01 5.00000000e-01] [1.50482669e-01 0.00000000e+00 5.00000000e-01] [8.49517331e-01 1.41098352e-36 5.00000000e-01] [3.49517331e-01 5.00000000e-01 9.40521754e-37] [6.50482669e-01 5.00000000e-01 4.72027276e-37] [0.00000000e+00 1.39051535e-01 0.00000000e+00] [0.00000000e+00 8.60948465e-01 0.00000000e+00] [5.00000000e-01 3.60948465e-01 5.00000000e-01] [5.00000000e-01 6.39051535e-01 5.00000000e-01] [1.63067224e-01 1.01506874e-01 2.06932163e-01] [8.36932776e-01 8.98493126e-01 2.06932163e-01] [8.36932776e-01 1.01506874e-01 7.93067837e-01] [1.63067224e-01 8.98493126e-01 7.93067837e-01] [3.36932776e-01 3.98493126e-01 2.93067837e-01] [6.63067224e-01 6.01506874e-01 2.93067837e-01] [6.63067224e-01 3.98493126e-01 7.06932163e-01] [3.36932776e-01 6.01506874e-01 7.06932163e-01]] cellpar = Cell([8.451002632950985, 9.351940329019188, 4.617805086820904]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.08333300e-31 2.99706067e-30 -2.27675369e-31] [ 1.04166650e-30 1.84434503e-30 -9.10701475e-31] [ 0.00000000e+00 9.22172514e-31 2.27675369e-31] [-5.95691997e-10 0.00000000e+00 0.00000000e+00] [ 5.95691997e-10 0.00000000e+00 0.00000000e+00] [ 5.95691997e-10 0.00000000e+00 0.00000000e+00] [-5.95691997e-10 0.00000000e+00 0.00000000e+00] [-2.44306798e-09 0.00000000e+00 -7.96863791e-31] [ 2.44306798e-09 0.00000000e+00 0.00000000e+00] [ 2.44306798e-09 0.00000000e+00 7.39944949e-31] [-2.44306798e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 2.05034162e-10 0.00000000e+00] [ 0.00000000e+00 -2.05034162e-10 0.00000000e+00] [ 0.00000000e+00 -2.05034162e-10 0.00000000e+00] [ 0.00000000e+00 2.05034162e-10 0.00000000e+00] [ 3.25353158e-10 2.75256677e-10 -1.30359037e-10] [-3.25353158e-10 -2.75256677e-10 -1.30359037e-10] [-3.25353158e-10 2.75256677e-10 1.30359037e-10] [ 3.25353158e-10 -2.75256677e-10 1.30359037e-10] [-3.25353158e-10 -2.75256677e-10 1.30359037e-10] [ 3.25353158e-10 2.75256677e-10 1.30359037e-10] [ 3.25353158e-10 -2.75256677e-10 -1.30359037e-10] [-3.25353158e-10 2.75256677e-10 -1.30359037e-10]] stress = [ 6.11919114e-12 -7.83875513e-11 2.81602281e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.1696867543589535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0