element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_cehi_gh Parameter names: ['a', 'c/a', 'z2', 'x3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8543', '3.5067033', '0.93502464', '0.30773432', '0.5352604', '0.60301947', '0.046512373', '0.94304335', '0.3287433', '0.031106113', '0.41853463'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0. 0.06002464] [0. 0.2852604 0.72801947] [0.3287433 0.78110611 0.54353463] [0.30773432 0.30773432 0. ] [0. 0.79651237 0.06804335]] spacegroup = 141 cell = [[7.8543, 0, 0], [0, 7.8543, 0], [0, 0, 27.5427]] ========================================= Step Time Energy fmax BFGS: 0 12:17:08 -147.032561 0.789717 BFGS: 1 12:17:08 -147.198287 0.676247 BFGS: 2 12:17:08 -147.594418 0.219068 BFGS: 3 12:17:09 -147.633867 0.149529 BFGS: 4 12:17:09 -147.659264 0.133400 BFGS: 5 12:17:09 -147.688549 0.123363 BFGS: 6 12:17:10 -147.701911 0.107296 BFGS: 7 12:17:10 -147.712886 0.106600 BFGS: 8 12:17:11 -147.725793 0.128119 BFGS: 9 12:17:11 -147.741370 0.115558 BFGS: 10 12:17:11 -147.751637 0.106156 BFGS: 11 12:17:12 -147.756199 0.104966 BFGS: 12 12:17:12 -147.759228 0.103729 BFGS: 13 12:17:13 -147.762758 0.102128 BFGS: 14 12:17:13 -147.766309 0.100494 BFGS: 15 12:17:13 -147.769387 0.099209 BFGS: 16 12:17:14 -147.772555 0.097989 BFGS: 17 12:17:14 -147.777153 0.095920 BFGS: 18 12:17:14 -147.783816 0.091986 BFGS: 19 12:17:15 -147.790959 0.086438 BFGS: 20 12:17:15 -147.796380 0.084363 BFGS: 21 12:17:16 -147.800448 0.082055 BFGS: 22 12:17:16 -147.805271 0.074022 BFGS: 23 12:17:16 -147.812192 0.075737 BFGS: 24 12:17:17 -147.818677 0.096054 BFGS: 25 12:17:17 -147.824453 0.107622 BFGS: 26 12:17:17 -147.829824 0.109784 BFGS: 27 12:17:18 -147.835776 0.103626 BFGS: 28 12:17:18 -147.842718 0.092881 BFGS: 29 12:17:19 -147.850418 0.082438 BFGS: 30 12:17:19 -147.858505 0.086473 BFGS: 31 12:17:19 -147.866612 0.085986 BFGS: 32 12:17:20 -147.874412 0.081922 BFGS: 33 12:17:20 -147.881636 0.075032 BFGS: 34 12:17:21 -147.888063 0.065870 BFGS: 35 12:17:21 -147.893525 0.057673 BFGS: 36 12:17:21 -147.897896 0.047874 BFGS: 37 12:17:22 -147.901089 0.035523 BFGS: 38 12:17:22 -147.903082 0.026046 BFGS: 39 12:17:22 -147.903900 0.024823 BFGS: 40 12:17:23 -147.905222 0.022120 BFGS: 41 12:17:23 -147.905657 0.021564 BFGS: 42 12:17:24 -147.905913 0.015350 BFGS: 43 12:17:24 -147.906064 0.007597 BFGS: 44 12:17:24 -147.906140 0.002551 BFGS: 45 12:17:25 -147.906154 0.000946 BFGS: 46 12:17:25 -147.906155 0.000584 BFGS: 47 12:17:25 -147.906155 0.000454 BFGS: 48 12:17:26 -147.906156 0.000450 BFGS: 49 12:17:26 -147.906156 0.000403 BFGS: 50 12:17:26 -147.906156 0.000233 BFGS: 51 12:17:27 -147.906156 0.000187 BFGS: 52 12:17:27 -147.906156 0.000182 BFGS: 53 12:17:27 -147.906156 0.000181 BFGS: 54 12:17:28 -147.906156 0.000180 BFGS: 55 12:17:28 -147.906156 0.000177 BFGS: 56 12:17:28 -147.906157 0.000173 BFGS: 57 12:17:28 -147.906157 0.000163 BFGS: 58 12:17:29 -147.906157 0.000174 BFGS: 59 12:17:29 -147.906157 0.000243 BFGS: 60 12:17:29 -147.906157 0.000251 BFGS: 61 12:17:30 -147.906157 0.000151 BFGS: 62 12:17:30 -147.906157 0.000039 BFGS: 63 12:17:30 -147.906157 0.000003 BFGS: 64 12:17:31 -147.906157 0.000000 BFGS: 65 12:17:31 -147.906157 0.000000 BFGS: 66 12:17:31 -147.906157 0.000000 Minimization converged after 66 steps. Maximum force component: 6.200263948097366e-10 eV/Angstrom Maximum stress component: 8.842336427843785e-12 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 = [[0.00000000e+00 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 6.35246341e-32 8.75000000e-01] [2.50000000e-01 4.28791280e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [5.04719796e-33 2.01988485e-32 5.77119925e-02] [5.00000000e-01 5.00000000e-01 5.57711993e-01] [0.00000000e+00 5.00000000e-01 3.07711993e-01] [5.00000000e-01 7.34503582e-32 8.07711993e-01] [5.00000000e-01 4.00999253e-32 6.92288007e-01] [9.34914555e-34 5.00000000e-01 1.92288007e-01] [5.00000000e-01 5.00000000e-01 4.42288007e-01] [0.00000000e+00 7.06711555e-32 9.42288007e-01] [0.00000000e+00 2.84147435e-01 7.31253215e-01] [5.00000000e-01 2.15852565e-01 2.31253215e-01] [7.15852565e-01 5.00000000e-01 9.81253215e-01] [7.84147435e-01 2.85860854e-32 4.81253215e-01] [5.00000000e-01 2.84147435e-01 1.87467850e-02] [0.00000000e+00 2.15852565e-01 5.18746785e-01] [7.84147435e-01 5.00000000e-01 7.68746785e-01] [7.15852565e-01 8.73463719e-33 2.68746785e-01] [2.84147435e-01 0.00000000e+00 2.68746785e-01] [2.15852565e-01 5.00000000e-01 7.68746785e-01] [2.15852565e-01 4.16880412e-32 4.81253215e-01] [2.84147435e-01 5.00000000e-01 9.81253215e-01] [5.00000000e-01 7.84147435e-01 2.31253215e-01] [2.74901862e-33 7.15852565e-01 7.31253215e-01] [0.00000000e+00 7.84147435e-01 5.18746785e-01] [5.00000000e-01 7.15852565e-01 1.87467850e-02] [3.27930429e-01 7.79133549e-01 5.43927158e-01] [1.72069571e-01 7.20866451e-01 4.39271583e-02] [2.20866451e-01 8.27930429e-01 7.93927158e-01] [2.79133549e-01 6.72069571e-01 2.93927158e-01] [1.72069571e-01 7.79133549e-01 2.06072842e-01] [3.27930429e-01 7.20866451e-01 7.06072842e-01] [2.79133549e-01 8.27930429e-01 9.56072842e-01] [2.20866451e-01 6.72069571e-01 4.56072842e-01] [6.72069571e-01 7.20866451e-01 7.06072842e-01] [8.27930429e-01 7.79133549e-01 2.06072842e-01] [7.79133549e-01 6.72069571e-01 4.56072842e-01] [7.20866451e-01 8.27930429e-01 9.56072842e-01] [8.27930429e-01 7.20866451e-01 4.39271583e-02] [6.72069571e-01 7.79133549e-01 5.43927158e-01] [7.20866451e-01 6.72069571e-01 2.93927158e-01] [7.79133549e-01 8.27930429e-01 7.93927158e-01] [8.27930429e-01 2.79133549e-01 4.39271583e-02] [6.72069571e-01 2.20866451e-01 5.43927158e-01] [7.20866451e-01 3.27930429e-01 2.93927158e-01] [7.79133549e-01 1.72069571e-01 7.93927158e-01] [6.72069571e-01 2.79133549e-01 7.06072842e-01] [8.27930429e-01 2.20866451e-01 2.06072842e-01] [7.79133549e-01 3.27930429e-01 4.56072842e-01] [7.20866451e-01 1.72069571e-01 9.56072842e-01] [1.72069571e-01 2.20866451e-01 2.06072842e-01] [3.27930429e-01 2.79133549e-01 7.06072842e-01] [2.79133549e-01 1.72069571e-01 9.56072842e-01] [2.20866451e-01 3.27930429e-01 4.56072842e-01] [3.27930429e-01 2.20866451e-01 5.43927158e-01] [1.72069571e-01 2.79133549e-01 4.39271583e-02] [2.20866451e-01 1.72069571e-01 7.93927158e-01] [2.79133549e-01 3.27930429e-01 2.93927158e-01] [3.05404783e-01 3.05404783e-01 0.00000000e+00] [1.94595217e-01 1.94595217e-01 5.00000000e-01] [6.94595217e-01 8.05404783e-01 2.50000000e-01] [8.05404783e-01 6.94595217e-01 7.50000000e-01] [1.94595217e-01 3.05404783e-01 7.50000000e-01] [3.05404783e-01 1.94595217e-01 2.50000000e-01] [8.05404783e-01 8.05404783e-01 5.00000000e-01] [6.94595217e-01 6.94595217e-01 0.00000000e+00] [6.94595217e-01 1.94595217e-01 2.50000000e-01] [8.05404783e-01 3.05404783e-01 7.50000000e-01] [3.05404783e-01 6.94595217e-01 0.00000000e+00] [1.94595217e-01 8.05404783e-01 5.00000000e-01] [8.05404783e-01 1.94595217e-01 5.00000000e-01] [6.94595217e-01 3.05404783e-01 2.56314332e-32] [1.94595217e-01 6.94595217e-01 7.50000000e-01] [3.05404783e-01 8.05404783e-01 2.50000000e-01] [0.00000000e+00 7.98118019e-01 6.77504549e-02] [5.00000000e-01 7.01881981e-01 5.67750455e-01] [2.01881981e-01 5.00000000e-01 3.17750455e-01] [2.98118019e-01 4.80405046e-32 8.17750455e-01] [5.00000000e-01 7.98118019e-01 6.82249545e-01] [0.00000000e+00 7.01881981e-01 1.82249545e-01] [2.98118019e-01 5.00000000e-01 4.32249545e-01] [2.01881981e-01 6.59068079e-32 9.32249545e-01] [7.98118019e-01 6.27305762e-32 9.32249545e-01] [7.01881981e-01 5.00000000e-01 4.32249545e-01] [7.01881981e-01 2.73949985e-32 8.17750455e-01] [7.98118019e-01 5.00000000e-01 3.17750455e-01] [5.00000000e-01 2.98118019e-01 5.67750455e-01] [0.00000000e+00 2.01881981e-01 6.77504549e-02] [2.38843079e-33 2.98118019e-01 1.82249545e-01] [5.00000000e-01 2.01881981e-01 6.82249545e-01]] cellpar = Cell([[7.761368050147004, -2.9046569143328375e-37, 1.0178466498063424e-38], [1.9871810041899765e-37, 7.76136805014701, 9.006872974717484e-18], [-3.4304191899469584e-37, 3.1724680657721306e-17, 27.29062207612118]]) forces = [[-2.09269916e-32 -3.82664989e-31 -4.44073123e-49] [-1.22435853e-68 -2.51123899e-31 4.62526471e-31] [-4.78331236e-32 1.19582809e-32 -1.68191444e-31] [-3.82664989e-31 -5.97914045e-33 -6.93864255e-51] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.73997484e-31 -5.97914045e-33 -6.93864255e-51] [-2.39165618e-32 -3.82664989e-31 -2.10239305e-31] [-9.79755879e-69 -3.82664989e-31 -4.44073123e-49] [-5.36713155e-51 4.96354891e-31 4.26980933e-13] [-5.36713155e-51 4.96354891e-31 4.26980933e-13] [-5.36713155e-51 5.32229734e-31 4.26980933e-13] [-5.36713155e-51 4.96354891e-31 4.26980933e-13] [ 5.36713155e-51 -4.96354891e-31 -4.26980933e-13] [ 5.97914045e-33 -5.92021139e-31 -4.26980933e-13] [ 1.91332495e-31 -4.84396610e-31 -4.26980933e-13] [ 4.78331236e-32 -5.02334032e-31 -4.26980933e-13] [ 8.37079664e-32 2.64077244e-10 -7.18235850e-11] [-5.85847947e-48 -2.64077244e-10 -7.18235850e-11] [-2.64077244e-10 -8.26799977e-29 -7.18235850e-11] [ 2.64077244e-10 -8.34931608e-29 -7.18235850e-11] [ 5.85847947e-48 2.64077244e-10 7.18235850e-11] [-1.11361491e-31 -2.64077244e-10 7.18235850e-11] [ 2.64077244e-10 8.34931608e-29 7.18235850e-11] [-2.64077244e-10 8.34931608e-29 7.18235850e-11] [ 2.64077244e-10 8.36844933e-29 7.18235850e-11] [-2.64077244e-10 8.36844933e-29 7.18235850e-11] [-2.64077244e-10 -8.38758258e-29 -7.18235850e-11] [ 2.64077244e-10 -8.37562430e-29 -7.18235850e-11] [ 7.66411808e-48 2.64077244e-10 -7.18235850e-11] [ 1.01645388e-31 -2.64077244e-10 -7.18235850e-11] [ 5.08226939e-32 2.64077244e-10 7.18235850e-11] [-2.86998742e-31 -2.64077244e-10 7.18235850e-11] [ 1.55522316e-10 1.38897697e-12 2.41850592e-12] [-1.55522316e-10 -1.38897697e-12 2.41850592e-12] [-1.38897697e-12 1.55522316e-10 2.41850592e-12] [ 1.38897697e-12 -1.55522316e-10 2.41850592e-12] [-1.55522316e-10 1.38897697e-12 -2.41850592e-12] [ 1.55522316e-10 -1.38897697e-12 -2.41850592e-12] [ 1.38897697e-12 1.55522316e-10 -2.41850592e-12] [-1.38897697e-12 -1.55522316e-10 -2.41850592e-12] [-1.55522316e-10 -1.38897697e-12 -2.41850592e-12] [ 1.55522316e-10 1.38897697e-12 -2.41850592e-12] [ 1.38897697e-12 -1.55522316e-10 -2.41850592e-12] [-1.38897697e-12 1.55522316e-10 -2.41850592e-12] [ 1.55522316e-10 -1.38897697e-12 2.41850592e-12] [-1.55522316e-10 1.38897697e-12 2.41850592e-12] [-1.38897697e-12 -1.55522316e-10 2.41850592e-12] [ 1.38897697e-12 1.55522316e-10 2.41850592e-12] [ 1.55522316e-10 1.38897697e-12 2.41850592e-12] [-1.55522316e-10 -1.38897697e-12 2.41850592e-12] [-1.38897697e-12 1.55522316e-10 2.41850592e-12] [ 1.38897697e-12 -1.55522316e-10 2.41850592e-12] [-1.55522316e-10 1.38897697e-12 -2.41850592e-12] [ 1.55522316e-10 -1.38897697e-12 -2.41850592e-12] [ 1.38897697e-12 1.55522316e-10 -2.41850592e-12] [-1.38897697e-12 -1.55522316e-10 -2.41850592e-12] [-1.55522316e-10 -1.38897697e-12 -2.41850592e-12] [ 1.55522316e-10 1.38897697e-12 -2.41850592e-12] [ 1.38897697e-12 -1.55522316e-10 -2.41850592e-12] [-1.38897697e-12 1.55522316e-10 -2.41850592e-12] [ 1.55522316e-10 -1.38897697e-12 2.41850592e-12] [-1.55522316e-10 1.38897697e-12 2.41850592e-12] [-1.38897697e-12 -1.55522316e-10 2.41850592e-12] [ 1.38897697e-12 1.55522316e-10 2.41850592e-12] [-8.61842254e-11 -8.61842254e-11 -1.02201121e-28] [ 8.61842254e-11 8.61842254e-11 9.83327178e-29] [ 8.61842254e-11 -8.61842254e-11 -9.83327178e-29] [-8.61842254e-11 8.61842254e-11 1.00014632e-28] [ 8.61842254e-11 -8.61842254e-11 -9.86691007e-29] [-8.61842254e-11 8.61842254e-11 9.73235691e-29] [-8.61842254e-11 -8.61842254e-11 -1.00687398e-28] [ 8.61842254e-11 8.61842254e-11 1.01864738e-28] [ 8.61842254e-11 8.61842254e-11 1.02032930e-28] [-8.61842254e-11 -8.61842254e-11 -1.01360164e-28] [-8.61842254e-11 8.61842254e-11 9.74917606e-29] [ 8.61842254e-11 -8.61842254e-11 -1.00687398e-28] [-8.61842254e-11 8.61842254e-11 9.73235691e-29] [ 8.61842254e-11 -8.61842254e-11 -9.88372921e-29] [ 8.61842254e-11 8.61842254e-11 1.01360164e-28] [-8.61842254e-11 -8.61842254e-11 -1.02705695e-28] [ 1.85623221e-47 6.20026395e-10 -2.13802120e-10] [-1.31873557e-47 -6.20026395e-10 -2.13802120e-10] [-6.20026395e-10 -2.48731067e-28 -2.13802120e-10] [ 6.20026395e-10 -2.48683234e-28 -2.13802120e-10] [ 1.31873557e-47 6.20026395e-10 2.13802120e-10] [-1.85623221e-47 -6.20026395e-10 2.13802120e-10] [ 6.20026395e-10 2.48731067e-28 2.13802120e-10] [-6.20026395e-10 2.48587568e-28 2.13802120e-10] [ 6.20026395e-10 2.48731067e-28 2.13802120e-10] [-6.20026395e-10 2.48539735e-28 2.13802120e-10] [-6.20026395e-10 -2.48731067e-28 -2.13802120e-10] [ 6.20026395e-10 -2.48635401e-28 -2.13802120e-10] [ 1.85623221e-47 6.20026395e-10 -2.13802120e-10] [-9.56662473e-32 -6.20026395e-10 -2.13802120e-10] [ 1.31873557e-47 6.20026395e-10 2.13802120e-10] [-1.85623221e-47 -6.20026395e-10 2.13802120e-10]] stress = [ 8.13977537e-12 8.13977537e-12 8.84233643e-12 6.13993517e-27 -1.27188706e-48 -9.36945731e-64] energy per atom = -1.5406891348866945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0