element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ehlm_jl Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.6843', '0.76587768', '0.2237774', '0.35420301', '0.57514246', '0.83241333', '0.30986443', '0.64262486', '0.71124247', '0.92818404', '0.1588462'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.2237774 0.7237774 0. ] [0.57514246 0.07514246 0.83241333] [0.71124247 0.92818404 0.1588462 ] [0.35420301 0. 0.25 ] [0.30986443 0.80986443 0.64262486]] spacegroup = 140 cell = [[13.6843, 0, 0], [0, 13.6843, 0], [0, 0, 10.4805]] ========================================= Step Time Energy fmax BFGS: 0 16:15:59 -704.870468 3.883542 BFGS: 1 16:16:00 -711.021517 1.752717 BFGS: 2 16:16:00 -712.257473 0.380255 BFGS: 3 16:16:00 -712.300097 0.227427 BFGS: 4 16:16:00 -712.332726 0.196455 BFGS: 5 16:16:01 -712.353710 0.115407 BFGS: 6 16:16:01 -712.363473 0.098527 BFGS: 7 16:16:01 -712.365526 0.102695 BFGS: 8 16:16:01 -712.366650 0.104525 BFGS: 9 16:16:01 -712.368464 0.107729 BFGS: 10 16:16:01 -712.370662 0.111977 BFGS: 11 16:16:01 -712.372929 0.115682 BFGS: 12 16:16:02 -712.375415 0.117356 BFGS: 13 16:16:02 -712.379490 0.116233 BFGS: 14 16:16:02 -712.385961 0.133913 BFGS: 15 16:16:02 -712.392835 0.154110 BFGS: 16 16:16:02 -712.400024 0.157176 BFGS: 17 16:16:02 -712.407168 0.148151 BFGS: 18 16:16:02 -712.413870 0.130224 BFGS: 19 16:16:02 -712.419756 0.105599 BFGS: 20 16:16:03 -712.424513 0.075790 BFGS: 21 16:16:03 -712.427879 0.060498 BFGS: 22 16:16:03 -712.429640 0.066624 BFGS: 23 16:16:03 -712.430041 0.067635 BFGS: 24 16:16:03 -712.430568 0.067619 BFGS: 25 16:16:03 -712.430822 0.066693 BFGS: 26 16:16:04 -712.431021 0.065771 BFGS: 27 16:16:04 -712.431316 0.064834 BFGS: 28 16:16:04 -712.432002 0.063194 BFGS: 29 16:16:04 -712.433535 0.059713 BFGS: 30 16:16:04 -712.435778 0.075189 BFGS: 31 16:16:05 -712.438216 0.084968 BFGS: 32 16:16:05 -712.440767 0.087322 BFGS: 33 16:16:05 -712.443308 0.084011 BFGS: 34 16:16:05 -712.445709 0.076201 BFGS: 35 16:16:06 -712.447843 0.064702 BFGS: 36 16:16:06 -712.449588 0.050056 BFGS: 37 16:16:06 -712.450836 0.032493 BFGS: 38 16:16:07 -712.451475 0.011630 BFGS: 39 16:16:07 -712.451532 0.002186 BFGS: 40 16:16:07 -712.451534 0.001001 BFGS: 41 16:16:07 -712.451535 0.000031 BFGS: 42 16:16:07 -712.451535 0.000006 BFGS: 43 16:16:08 -712.451535 0.000002 BFGS: 44 16:16:08 -712.451535 0.000001 BFGS: 45 16:16:08 -712.451535 0.000000 BFGS: 46 16:16:08 -712.451535 0.000000 BFGS: 47 16:16:09 -712.451535 0.000000 Minimization converged after 47 steps. Maximum force component: 2.2638328891610315e-09 eV/Angstrom Maximum stress component: 1.2713869951379262e-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', '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', '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 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.18690004e-01 7.18690004e-01 0.00000000e+00] [7.81309996e-01 2.81309996e-01 3.68961144e-35] [2.81309996e-01 2.18690004e-01 7.37922289e-35] [7.18690004e-01 7.81309996e-01 2.21376687e-34] [7.81309996e-01 7.18690004e-01 5.00000000e-01] [2.18690004e-01 2.81309996e-01 5.00000000e-01] [7.18690004e-01 2.18690004e-01 5.00000000e-01] [2.81309996e-01 7.81309996e-01 5.00000000e-01] [5.74077481e-01 7.40774809e-02 8.24705339e-01] [4.25922519e-01 9.25922519e-01 8.24705339e-01] [9.25922519e-01 5.74077481e-01 8.24705339e-01] [7.40774809e-02 4.25922519e-01 8.24705339e-01] [4.25922519e-01 7.40774809e-02 6.75294661e-01] [5.74077481e-01 9.25922519e-01 6.75294661e-01] [7.40774809e-02 5.74077481e-01 6.75294661e-01] [9.25922519e-01 4.25922519e-01 6.75294661e-01] [7.40774809e-02 5.74077481e-01 3.24705339e-01] [9.25922519e-01 4.25922519e-01 3.24705339e-01] [4.25922519e-01 7.40774809e-02 3.24705339e-01] [5.74077481e-01 9.25922519e-01 3.24705339e-01] [9.25922519e-01 5.74077481e-01 1.75294661e-01] [7.40774809e-02 4.25922519e-01 1.75294661e-01] [5.74077481e-01 7.40774809e-02 1.75294661e-01] [4.25922519e-01 9.25922519e-01 1.75294661e-01] [7.07069155e-01 9.25441394e-01 1.64708266e-01] [2.92930845e-01 7.45586056e-02 1.64708266e-01] [7.45586056e-02 7.07069155e-01 1.64708266e-01] [9.25441394e-01 2.92930845e-01 1.64708266e-01] [2.92930845e-01 9.25441394e-01 3.35291734e-01] [7.07069155e-01 7.45586056e-02 3.35291734e-01] [9.25441394e-01 7.07069155e-01 3.35291734e-01] [7.45586056e-02 2.92930845e-01 3.35291734e-01] [2.07069155e-01 4.25441394e-01 6.64708266e-01] [7.92930845e-01 5.74558606e-01 6.64708266e-01] [5.74558606e-01 2.07069155e-01 6.64708266e-01] [4.25441394e-01 7.92930845e-01 6.64708266e-01] [7.92930845e-01 4.25441394e-01 8.35291734e-01] [2.07069155e-01 5.74558606e-01 8.35291734e-01] [4.25441394e-01 2.07069155e-01 8.35291734e-01] [5.74558606e-01 7.92930845e-01 8.35291734e-01] [2.92930845e-01 7.45586056e-02 8.35291734e-01] [7.07069155e-01 9.25441394e-01 8.35291734e-01] [9.25441394e-01 2.92930845e-01 8.35291734e-01] [7.45586056e-02 7.07069155e-01 8.35291734e-01] [7.07069155e-01 7.45586056e-02 6.64708266e-01] [2.92930845e-01 9.25441394e-01 6.64708266e-01] [7.45586056e-02 2.92930845e-01 6.64708266e-01] [9.25441394e-01 7.07069155e-01 6.64708266e-01] [7.92930845e-01 5.74558606e-01 3.35291734e-01] [2.07069155e-01 4.25441394e-01 3.35291734e-01] [4.25441394e-01 7.92930845e-01 3.35291734e-01] [5.74558606e-01 2.07069155e-01 3.35291734e-01] [2.07069155e-01 5.74558606e-01 1.64708266e-01] [7.92930845e-01 4.25441394e-01 1.64708266e-01] [5.74558606e-01 7.92930845e-01 1.64708266e-01] [4.25441394e-01 2.07069155e-01 1.64708266e-01] [3.53834509e-01 0.00000000e+00 2.50000000e-01] [6.46165491e-01 0.00000000e+00 2.50000000e-01] [2.61751497e-35 3.53834509e-01 2.50000000e-01] [2.65792289e-35 6.46165491e-01 2.50000000e-01] [8.53834509e-01 5.00000000e-01 7.50000000e-01] [1.46165491e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.53834509e-01 7.50000000e-01] [5.00000000e-01 1.46165491e-01 7.50000000e-01] [6.46165491e-01 0.00000000e+00 7.50000000e-01] [3.53834509e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 6.46165491e-01 7.50000000e-01] [0.00000000e+00 3.53834509e-01 7.50000000e-01] [1.46165491e-01 5.00000000e-01 2.50000000e-01] [8.53834509e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.46165491e-01 2.50000000e-01] [5.00000000e-01 8.53834509e-01 2.50000000e-01] [3.09859841e-01 8.09859841e-01 6.43417730e-01] [6.90140159e-01 1.90140159e-01 6.43417730e-01] [1.90140159e-01 3.09859841e-01 6.43417730e-01] [8.09859841e-01 6.90140159e-01 6.43417730e-01] [6.90140159e-01 8.09859841e-01 8.56582270e-01] [3.09859841e-01 1.90140159e-01 8.56582270e-01] [8.09859841e-01 3.09859841e-01 8.56582270e-01] [1.90140159e-01 6.90140159e-01 8.56582270e-01] [8.09859841e-01 3.09859841e-01 1.43417730e-01] [1.90140159e-01 6.90140159e-01 1.43417730e-01] [6.90140159e-01 8.09859841e-01 1.43417730e-01] [3.09859841e-01 1.90140159e-01 1.43417730e-01] [1.90140159e-01 3.09859841e-01 3.56582270e-01] [8.09859841e-01 6.90140159e-01 3.56582270e-01] [3.09859841e-01 8.09859841e-01 3.56582270e-01] [6.90140159e-01 1.90140159e-01 3.56582270e-01]] cellpar = Cell([[13.80059060702169, 1.713811620420836e-36, 6.027827015268109e-32], [-1.3077135942378173e-36, 13.800590607021693, -6.839863541699342e-18], [-3.315122731381615e-32, -5.207348671345346e-18, 10.439743990333968]]) forces = [[ 4.76295155e-30 -1.87115954e-30 1.28679780e-31] [-5.10316237e-31 2.04126495e-30 -5.14719118e-31] [ 4.08252990e-30 1.78610683e-30 -7.72078678e-31] [-2.04126495e-30 -3.40210825e-30 1.02943824e-30] [ 6.80421650e-31 6.41855279e-50 -1.28679780e-31] [-5.52842591e-31 2.55158119e-31 -7.72078678e-31] [ 2.04126495e-30 1.02696845e-48 -2.05887647e-30] [ 1.87115954e-30 -2.12631766e-30 7.72078678e-31] [ 5.02769270e-10 5.02769270e-10 -2.49633425e-28] [-5.02769270e-10 -5.02769270e-10 2.48925686e-28] [-5.02769270e-10 5.02769270e-10 -2.49183046e-28] [ 5.02769270e-10 -5.02769270e-10 2.49504745e-28] [-5.02769270e-10 5.02769270e-10 -2.48668326e-28] [ 5.02769270e-10 -5.02769270e-10 2.49183046e-28] [ 5.02769270e-10 5.02769270e-10 -2.49697765e-28] [-5.02769270e-10 -5.02769270e-10 2.49183046e-28] [ 2.26383289e-09 2.26383289e-09 1.86477666e-09] [-2.26383289e-09 -2.26383289e-09 1.86477666e-09] [-2.26383289e-09 2.26383289e-09 1.86477666e-09] [ 2.26383289e-09 -2.26383289e-09 1.86477666e-09] [-2.26383289e-09 2.26383289e-09 -1.86477666e-09] [ 2.26383289e-09 -2.26383289e-09 -1.86477666e-09] [ 2.26383289e-09 2.26383289e-09 -1.86477666e-09] [-2.26383289e-09 -2.26383289e-09 -1.86477666e-09] [ 2.26383289e-09 2.26383289e-09 1.86477666e-09] [-2.26383289e-09 -2.26383289e-09 1.86477666e-09] [-2.26383289e-09 2.26383289e-09 1.86477666e-09] [ 2.26383289e-09 -2.26383289e-09 1.86477666e-09] [-2.26383289e-09 2.26383289e-09 -1.86477666e-09] [ 2.26383289e-09 -2.26383289e-09 -1.86477666e-09] [ 2.26383289e-09 2.26383289e-09 -1.86477666e-09] [-2.26383289e-09 -2.26383289e-09 -1.86477666e-09] [-5.38817030e-10 -6.47892732e-10 7.42034245e-10] [ 5.38817030e-10 6.47892732e-10 7.42034245e-10] [ 6.47892732e-10 -5.38817030e-10 7.42034245e-10] [-6.47892732e-10 5.38817030e-10 7.42034245e-10] [ 5.38817030e-10 -6.47892732e-10 -7.42034245e-10] [-5.38817030e-10 6.47892732e-10 -7.42034245e-10] [-6.47892732e-10 -5.38817030e-10 -7.42034245e-10] [ 6.47892732e-10 5.38817030e-10 -7.42034245e-10] [-5.38817030e-10 -6.47892732e-10 7.42034245e-10] [ 5.38817030e-10 6.47892732e-10 7.42034245e-10] [ 6.47892732e-10 -5.38817030e-10 7.42034245e-10] [-6.47892732e-10 5.38817030e-10 7.42034245e-10] [ 5.38817030e-10 -6.47892732e-10 -7.42034245e-10] [-5.38817030e-10 6.47892732e-10 -7.42034245e-10] [-6.47892732e-10 -5.38817030e-10 -7.42034245e-10] [ 6.47892732e-10 5.38817030e-10 -7.42034245e-10] [ 5.38817030e-10 6.47892732e-10 -7.42034245e-10] [-5.38817030e-10 -6.47892732e-10 -7.42034245e-10] [-6.47892732e-10 5.38817030e-10 -7.42034245e-10] [ 6.47892732e-10 -5.38817030e-10 -7.42034245e-10] [-5.38817030e-10 6.47892732e-10 7.42034245e-10] [ 5.38817030e-10 -6.47892732e-10 7.42034245e-10] [ 6.47892732e-10 5.38817030e-10 7.42034245e-10] [-6.47892732e-10 -5.38817030e-10 7.42034245e-10] [ 5.38817030e-10 6.47892732e-10 -7.42034245e-10] [-5.38817030e-10 -6.47892732e-10 -7.42034245e-10] [-6.47892732e-10 5.38817030e-10 -7.42034245e-10] [ 6.47892732e-10 -5.38817030e-10 -7.42034245e-10] [-5.38817030e-10 6.47892732e-10 7.42034245e-10] [ 5.38817030e-10 -6.47892732e-10 7.42034245e-10] [ 6.47892732e-10 5.38817030e-10 7.42034245e-10] [-6.47892732e-10 -5.38817030e-10 7.42034245e-10] [ 7.73824640e-10 -1.36084330e-30 -1.54415736e-30] [-7.73824640e-10 -1.36084330e-30 2.05887647e-30] [ 1.36084330e-30 7.73824640e-10 -3.83781159e-28] [ 7.33259199e-47 -7.73824640e-10 3.84553237e-28] [ 7.73824640e-10 -1.36084330e-30 1.02943824e-30] [-7.73824640e-10 -6.80421650e-31 1.41547758e-30] [ 6.80421650e-31 7.73824640e-10 -3.84810597e-28] [ 7.33259199e-47 -7.73824640e-10 3.85582676e-28] [-7.73824640e-10 -9.60965873e-47 -3.37991409e-42] [ 7.73824640e-10 1.36084330e-30 -1.54415736e-30] [-1.36084330e-30 -7.73824640e-10 3.84295878e-28] [ 1.36084330e-30 7.73824640e-10 -3.82494361e-28] [-7.73824640e-10 -9.55831031e-47 -1.02943824e-30] [ 7.73824640e-10 6.80421650e-31 1.54415736e-30] [-6.80421650e-31 -7.73824640e-10 3.85582676e-28] [ 1.36084330e-30 7.73824640e-10 -3.84553237e-28] [-5.37193099e-10 -5.37193099e-10 1.19730198e-09] [ 5.37193099e-10 5.37193099e-10 1.19730198e-09] [ 5.37193099e-10 -5.37193099e-10 1.19730198e-09] [-5.37193099e-10 5.37193099e-10 1.19730198e-09] [ 5.37193099e-10 -5.37193099e-10 -1.19730198e-09] [-5.37193099e-10 5.37193099e-10 -1.19730198e-09] [-5.37193099e-10 -5.37193099e-10 -1.19730198e-09] [ 5.37193099e-10 5.37193099e-10 -1.19730198e-09] [-5.37193099e-10 -5.37193099e-10 1.19730198e-09] [ 5.37193099e-10 5.37193099e-10 1.19730198e-09] [ 5.37193099e-10 -5.37193099e-10 1.19730198e-09] [-5.37193099e-10 5.37193099e-10 1.19730198e-09] [ 5.37193099e-10 -5.37193099e-10 -1.19730198e-09] [-5.37193099e-10 5.37193099e-10 -1.19730198e-09] [-5.37193099e-10 -5.37193099e-10 -1.19730198e-09] [ 5.37193099e-10 5.37193099e-10 -1.19730198e-09]] stress = [ 1.27138700e-11 1.27138700e-11 -5.89025599e-13 1.07962477e-28 -4.10652220e-33 -2.57459216e-49] energy per atom = -7.4213701585814915 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0