element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_63_def3g_2c2g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x4', 'y5', 'z5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1001', '1.2709342', '0.37459309', '0.38053741', '0.72420645', '0.73276095', '0.32844391', '0.9994081', '0.40656221', '0.93327103', '0.59187686', '0.27839884', '0.22975944', '0.876952', '0.29368312', '0.95204216', '0.7059022', '0.28869502'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.73276095 0. 0. ] [0. 0.32844391 0.9994081 ] [0.40656221 0.93327103 0.25 ] [0.59187686 0.27839884 0.25 ] [0.22975944 0.876952 0.25 ] [0. 0.38053741 0.25 ] [0. 0.72420645 0.25 ] [0.29368312 0.95204216 0.25 ] [0.7059022 0.28869502 0.25 ]] spacegroup = 63 cell = [[14.1001, 0, 0], [0, 17.9203, 0], [0, 0, 5.2818]] ========================================= Step Time Energy fmax BFGS: 0 16:54:26 -644.544419 0.8316 BFGS: 1 16:54:26 -644.749135 0.4398 BFGS: 2 16:54:26 -644.833637 0.3382 BFGS: 3 16:54:26 -644.877327 0.2909 BFGS: 4 16:54:27 -644.909070 0.2563 BFGS: 5 16:54:27 -644.921918 0.2442 BFGS: 6 16:54:27 -644.930991 0.2334 BFGS: 7 16:54:27 -644.939191 0.2298 BFGS: 8 16:54:27 -644.950063 0.2242 BFGS: 9 16:54:27 -644.962507 0.2131 BFGS: 10 16:54:27 -644.975244 0.1946 BFGS: 11 16:54:27 -644.987893 0.1955 BFGS: 12 16:54:27 -645.002082 0.1962 BFGS: 13 16:54:27 -645.016195 0.1749 BFGS: 14 16:54:27 -645.029200 0.1423 BFGS: 15 16:54:27 -645.039262 0.1144 BFGS: 16 16:54:27 -645.043697 0.0610 BFGS: 17 16:54:27 -645.046508 0.0741 BFGS: 18 16:54:27 -645.049241 0.0717 BFGS: 19 16:54:27 -645.051754 0.0679 BFGS: 20 16:54:27 -645.054339 0.0670 BFGS: 21 16:54:27 -645.056634 0.0595 BFGS: 22 16:54:27 -645.058396 0.0606 BFGS: 23 16:54:27 -645.059572 0.0644 BFGS: 24 16:54:27 -645.060609 0.0653 BFGS: 25 16:54:27 -645.062122 0.0714 BFGS: 26 16:54:28 -645.064748 0.1020 BFGS: 27 16:54:28 -645.068363 0.1073 BFGS: 28 16:54:28 -645.071239 0.0591 BFGS: 29 16:54:28 -645.072295 0.0596 BFGS: 30 16:54:28 -645.072519 0.0602 BFGS: 31 16:54:28 -645.072667 0.0602 BFGS: 32 16:54:28 -645.073038 0.0591 BFGS: 33 16:54:28 -645.073862 0.0551 BFGS: 34 16:54:28 -645.075520 0.0718 BFGS: 35 16:54:28 -645.077479 0.0789 BFGS: 36 16:54:28 -645.079336 0.0655 BFGS: 37 16:54:28 -645.080821 0.0369 BFGS: 38 16:54:28 -645.081275 0.0093 BFGS: 39 16:54:28 -645.081313 0.0048 BFGS: 40 16:54:28 -645.081321 0.0046 BFGS: 41 16:54:28 -645.081322 0.0045 BFGS: 42 16:54:28 -645.081324 0.0044 BFGS: 43 16:54:28 -645.081326 0.0043 BFGS: 44 16:54:28 -645.081329 0.0042 BFGS: 45 16:54:29 -645.081334 0.0041 BFGS: 46 16:54:29 -645.081345 0.0048 BFGS: 47 16:54:29 -645.081364 0.0068 BFGS: 48 16:54:29 -645.081393 0.0072 BFGS: 49 16:54:29 -645.081418 0.0047 BFGS: 50 16:54:29 -645.081428 0.0015 BFGS: 51 16:54:30 -645.081430 0.0003 BFGS: 52 16:54:30 -645.081430 0.0001 BFGS: 53 16:54:31 -645.081430 0.0000 BFGS: 54 16:54:32 -645.081430 0.0000 BFGS: 55 16:54:32 -645.081430 0.0000 BFGS: 56 16:54:33 -645.081430 0.0000 BFGS: 57 16:54:33 -645.081430 0.0000 Minimization converged after 57 steps. Maximum force component: 1.5781075842261594e-09 eV/Angstrom Maximum stress component: 1.7988782960787454e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.79575904e-35] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 2.21002731e-36] [7.34411253e-01 1.00000000e+00 0.00000000e+00] [2.65588747e-01 1.00000000e+00 5.00000000e-01] [2.34411253e-01 5.00000000e-01 0.00000000e+00] [7.65588747e-01 5.00000000e-01 5.00000000e-01] [2.65588747e-01 1.00000000e+00 5.51012618e-37] [7.34411253e-01 1.00000000e+00 5.00000000e-01] [7.65588747e-01 5.00000000e-01 0.00000000e+00] [2.34411253e-01 5.00000000e-01 5.00000000e-01] [9.99171992e-38 3.31435413e-01 9.99228188e-01] [3.30622135e-38 6.68564587e-01 4.99228188e-01] [1.76311776e-37 3.31435413e-01 5.00771812e-01] [1.78550760e-37 6.68564587e-01 7.71812221e-04] [5.00000000e-01 8.31435413e-01 9.99228188e-01] [5.00000000e-01 1.68564587e-01 4.99228188e-01] [5.00000000e-01 8.31435413e-01 5.00771812e-01] [5.00000000e-01 1.68564587e-01 7.71812221e-04] [4.05833977e-01 9.35907814e-01 2.50000000e-01] [5.94166023e-01 6.40921859e-02 7.50000000e-01] [5.94166023e-01 9.35907814e-01 2.50000000e-01] [4.05833977e-01 6.40921859e-02 7.50000000e-01] [9.05833977e-01 4.35907814e-01 2.50000000e-01] [9.41660229e-02 5.64092186e-01 7.50000000e-01] [9.41660229e-02 4.35907814e-01 2.50000000e-01] [9.05833977e-01 5.64092186e-01 7.50000000e-01] [5.92430334e-01 2.75170304e-01 2.50000000e-01] [4.07569666e-01 7.24829696e-01 7.50000000e-01] [4.07569666e-01 2.75170304e-01 2.50000000e-01] [5.92430334e-01 7.24829696e-01 7.50000000e-01] [9.24303340e-02 7.75170304e-01 2.50000000e-01] [9.07569666e-01 2.24829696e-01 7.50000000e-01] [9.07569666e-01 7.75170304e-01 2.50000000e-01] [9.24303340e-02 2.24829696e-01 7.50000000e-01] [2.32072596e-01 8.76050311e-01 2.50000000e-01] [7.67927404e-01 1.23949689e-01 7.50000000e-01] [7.67927404e-01 8.76050311e-01 2.50000000e-01] [2.32072596e-01 1.23949689e-01 7.50000000e-01] [7.32072596e-01 3.76050311e-01 2.50000000e-01] [2.67927404e-01 6.23949689e-01 7.50000000e-01] [2.67927404e-01 3.76050311e-01 2.50000000e-01] [7.32072596e-01 6.23949689e-01 7.50000000e-01] [0.00000000e+00 3.83543040e-01 2.50000000e-01] [2.38483062e-38 6.16456960e-01 7.50000000e-01] [5.00000000e-01 8.83543040e-01 2.50000000e-01] [5.00000000e-01 1.16456960e-01 7.50000000e-01] [4.33793576e-38 7.21516604e-01 2.50000000e-01] [0.00000000e+00 2.78483396e-01 7.50000000e-01] [5.00000000e-01 2.21516604e-01 2.50000000e-01] [5.00000000e-01 7.78483396e-01 7.50000000e-01] [2.92500748e-01 9.53068302e-01 2.50000000e-01] [7.07499252e-01 4.69316981e-02 7.50000000e-01] [7.07499252e-01 9.53068302e-01 2.50000000e-01] [2.92500748e-01 4.69316981e-02 7.50000000e-01] [7.92500748e-01 4.53068302e-01 2.50000000e-01] [2.07499252e-01 5.46931698e-01 7.50000000e-01] [2.07499252e-01 4.53068302e-01 2.50000000e-01] [7.92500748e-01 5.46931698e-01 7.50000000e-01] [7.05971483e-01 2.88062759e-01 2.50000000e-01] [2.94028517e-01 7.11937241e-01 7.50000000e-01] [2.94028517e-01 2.88062759e-01 2.50000000e-01] [7.05971483e-01 7.11937241e-01 7.50000000e-01] [2.05971483e-01 7.88062759e-01 2.50000000e-01] [7.94028517e-01 2.11937241e-01 7.50000000e-01] [7.94028517e-01 7.88062759e-01 2.50000000e-01] [2.05971483e-01 2.11937241e-01 7.50000000e-01]] cellpar = Cell([[13.968208344390726, 1.704389060456974e-36, 0.0], [8.140100197512244e-37, 17.74792637070132, 0.0], [0.0, 0.0, 5.284440547601992]]) forces = [[-1.72171461e-30 -4.37520164e-31 -5.21086069e-31] [ 8.60857303e-31 1.75008066e-30 -1.17244366e-30] [-2.41040045e-30 1.98934950e-30 6.51357587e-31] [ 2.38887902e-30 -8.75040329e-31 -5.21086069e-31] [-5.16514382e-31 -6.30246514e-68 1.04217214e-30] [ 1.72171461e-31 -1.42194053e-30 7.16493345e-31] [ 2.06605753e-30 2.52098606e-67 8.46764863e-31] [-3.44342921e-31 -4.37520164e-31 0.00000000e+00] [ 4.08247230e-10 -8.75040329e-31 0.00000000e+00] [-4.08247230e-10 -4.98139844e-47 0.00000000e+00] [ 4.08247230e-10 -6.56280247e-31 -1.30271517e-31] [-4.08247230e-10 -4.98139844e-47 0.00000000e+00] [-4.08247230e-10 8.75040329e-31 0.00000000e+00] [ 4.08247230e-10 4.98139844e-47 0.00000000e+00] [-4.08247230e-10 1.09380041e-30 1.30271517e-31] [ 4.08247230e-10 4.37520164e-31 0.00000000e+00] [ 3.59772984e-47 7.84415950e-10 -5.23844810e-10] [-3.59772984e-47 -7.84415950e-10 -5.23844810e-10] [ 3.59772984e-47 7.84415950e-10 5.23844810e-10] [-1.07607163e-32 -7.84415950e-10 5.23844810e-10] [ 3.59772984e-47 7.84415950e-10 -5.23844810e-10] [-3.59772984e-47 -7.84415950e-10 -5.23844810e-10] [ 3.59772984e-47 7.84415950e-10 5.23844810e-10] [-3.59772984e-47 -7.84415950e-10 5.23844810e-10] [-1.06454176e-09 -6.07753576e-10 0.00000000e+00] [ 1.06454176e-09 6.07753576e-10 -1.30271517e-31] [ 1.06454176e-09 -6.07753576e-10 9.77036380e-32] [-1.06454176e-09 6.07753576e-10 -1.30271517e-31] [-1.06454176e-09 -6.07753576e-10 3.25678793e-32] [ 1.06454176e-09 6.07753576e-10 -6.51357587e-32] [ 1.06454176e-09 -6.07753576e-10 -8.14196983e-32] [-1.06454176e-09 6.07753576e-10 -6.51357587e-32] [-1.57810758e-09 3.78107217e-10 0.00000000e+00] [ 1.57810758e-09 -3.78107217e-10 -3.25678793e-32] [ 1.57810758e-09 3.78107217e-10 3.25678793e-32] [-1.57810758e-09 -3.78107217e-10 0.00000000e+00] [-1.57810758e-09 3.78107217e-10 4.07098492e-33] [ 1.57810758e-09 -3.78107217e-10 -8.14196983e-33] [ 1.57810758e-09 3.78107217e-10 8.14196983e-33] [-1.57810758e-09 -3.78107217e-10 0.00000000e+00] [ 6.14280172e-10 3.60298383e-10 -6.51357587e-32] [-6.14280172e-10 -3.60298383e-10 6.51357587e-32] [-6.14280172e-10 3.60298383e-10 -6.51357587e-32] [ 6.14280172e-10 -3.60298383e-10 3.25678793e-32] [ 6.14280172e-10 3.60298383e-10 -6.51357587e-32] [-6.14280172e-10 -3.60298383e-10 6.51357587e-32] [-6.14280172e-10 3.60298383e-10 -6.51357587e-32] [ 6.14280172e-10 -3.60298383e-10 1.62839397e-32] [ 3.44342921e-31 -5.53758655e-10 0.00000000e+00] [ 2.53981837e-47 5.53758655e-10 0.00000000e+00] [ 6.88685842e-31 -5.53758655e-10 -1.04217214e-30] [ 1.72171461e-31 5.53758655e-10 1.04217214e-30] [-2.04608195e-47 -4.46108903e-10 0.00000000e+00] [ 2.04608195e-47 4.46108903e-10 -1.30271517e-31] [-2.04608195e-47 -4.46108903e-10 0.00000000e+00] [ 2.04608195e-47 4.46108903e-10 1.30271517e-31] [ 3.80094149e-10 -2.57185652e-10 0.00000000e+00] [-3.80094149e-10 2.57185652e-10 -2.60543035e-31] [-3.80094149e-10 -2.57185652e-10 5.21086069e-31] [ 3.80094149e-10 2.57185652e-10 -5.21086069e-31] [ 3.80094149e-10 -2.57185652e-10 0.00000000e+00] [-3.80094149e-10 2.57185652e-10 -2.60543035e-31] [-3.80094149e-10 -2.57185652e-10 0.00000000e+00] [ 3.80094149e-10 2.57185652e-10 0.00000000e+00] [ 6.40926662e-10 -8.75841066e-13 0.00000000e+00] [-6.40926662e-10 8.75841066e-13 6.51357587e-32] [-6.40926662e-10 -8.75841066e-13 0.00000000e+00] [ 6.40926662e-10 8.75841066e-13 9.11900621e-31] [ 6.40926662e-10 -8.75841066e-13 0.00000000e+00] [-6.40926662e-10 8.75841066e-13 -1.30271517e-31] [-6.40926662e-10 -8.75841066e-13 0.00000000e+00] [ 6.40926662e-10 8.75841066e-13 3.90814552e-31]] stress = [ 3.99272978e-12 -1.79887830e-11 1.12693727e-11 0.00000000e+00 0.00000000e+00 1.59104373e-33] energy per atom = -8.959464303076373 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0