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 17:15:40 -147.032561 0.789717 BFGS: 1 17:15:40 -147.198287 0.676247 BFGS: 2 17:15:41 -147.594418 0.219068 BFGS: 3 17:15:42 -147.633867 0.149529 BFGS: 4 17:15:42 -147.659264 0.133400 BFGS: 5 17:15:43 -147.688549 0.123363 BFGS: 6 17:15:43 -147.701911 0.107296 BFGS: 7 17:15:44 -147.712886 0.106600 BFGS: 8 17:15:44 -147.725793 0.128119 BFGS: 9 17:15:45 -147.741370 0.115558 BFGS: 10 17:15:45 -147.751637 0.106156 BFGS: 11 17:15:46 -147.756199 0.104966 BFGS: 12 17:15:47 -147.759228 0.103729 BFGS: 13 17:15:47 -147.762758 0.102128 BFGS: 14 17:15:48 -147.766309 0.100494 BFGS: 15 17:15:49 -147.769387 0.099209 BFGS: 16 17:15:49 -147.772555 0.097989 BFGS: 17 17:15:50 -147.777153 0.095920 BFGS: 18 17:15:51 -147.783816 0.091986 BFGS: 19 17:15:52 -147.790959 0.086438 BFGS: 20 17:15:52 -147.796380 0.084363 BFGS: 21 17:15:54 -147.800448 0.082055 BFGS: 22 17:15:54 -147.805271 0.074022 BFGS: 23 17:15:55 -147.812192 0.075737 BFGS: 24 17:15:56 -147.818677 0.096054 BFGS: 25 17:15:56 -147.824453 0.107622 BFGS: 26 17:15:57 -147.829824 0.109784 BFGS: 27 17:15:58 -147.835776 0.103626 BFGS: 28 17:15:59 -147.842718 0.092881 BFGS: 29 17:15:59 -147.850418 0.082438 BFGS: 30 17:16:00 -147.858505 0.086473 BFGS: 31 17:16:00 -147.866612 0.085986 BFGS: 32 17:16:01 -147.874412 0.081922 BFGS: 33 17:16:01 -147.881636 0.075032 BFGS: 34 17:16:02 -147.888063 0.065870 BFGS: 35 17:16:03 -147.893525 0.057673 BFGS: 36 17:16:04 -147.897896 0.047874 BFGS: 37 17:16:05 -147.901089 0.035523 BFGS: 38 17:16:06 -147.903082 0.026046 BFGS: 39 17:16:06 -147.903900 0.024823 BFGS: 40 17:16:07 -147.905222 0.022120 BFGS: 41 17:16:08 -147.905657 0.021564 BFGS: 42 17:16:08 -147.905913 0.015350 BFGS: 43 17:16:08 -147.906064 0.007597 BFGS: 44 17:16:09 -147.906140 0.002551 BFGS: 45 17:16:09 -147.906154 0.000946 BFGS: 46 17:16:10 -147.906155 0.000584 BFGS: 47 17:16:10 -147.906155 0.000454 BFGS: 48 17:16:11 -147.906156 0.000450 BFGS: 49 17:16:11 -147.906156 0.000403 BFGS: 50 17:16:11 -147.906156 0.000233 BFGS: 51 17:16:12 -147.906156 0.000187 BFGS: 52 17:16:12 -147.906156 0.000182 BFGS: 53 17:16:12 -147.906156 0.000181 BFGS: 54 17:16:12 -147.906156 0.000180 BFGS: 55 17:16:12 -147.906156 0.000177 BFGS: 56 17:16:13 -147.906157 0.000173 BFGS: 57 17:16:13 -147.906157 0.000163 BFGS: 58 17:16:13 -147.906157 0.000174 BFGS: 59 17:16:14 -147.906157 0.000243 BFGS: 60 17:16:14 -147.906157 0.000251 BFGS: 61 17:16:14 -147.906157 0.000151 BFGS: 62 17:16:14 -147.906157 0.000039 BFGS: 63 17:16:15 -147.906157 0.000003 BFGS: 64 17:16:15 -147.906157 0.000000 BFGS: 65 17:16:16 -147.906157 0.000000 BFGS: 66 17:16:16 -147.906157 0.000000 Minimization converged after 66 steps. Maximum force component: 6.200194398696401e-10 eV/Angstrom Maximum stress component: 8.841754360087009e-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 4.76434756e-32 8.75000000e-01] [2.50000000e-01 4.52613018e-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] [2.92150502e-32 0.00000000e+00 5.77119925e-02] [5.00000000e-01 5.00000000e-01 5.57711993e-01] [1.35471230e-32 5.00000000e-01 3.07711993e-01] [5.00000000e-01 1.42930427e-32 8.07711993e-01] [5.00000000e-01 2.85860854e-32 6.92288007e-01] [2.23171321e-32 5.00000000e-01 1.92288007e-01] [5.00000000e-01 5.00000000e-01 4.42288007e-01] [0.00000000e+00 6.67008658e-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 1.11168110e-32 4.81253215e-01] [5.00000000e-01 2.84147435e-01 1.87467850e-02] [5.48041446e-33 2.15852565e-01 5.18746785e-01] [7.84147435e-01 5.00000000e-01 7.68746785e-01] [7.15852565e-01 1.88588758e-32 2.68746785e-01] [2.84147435e-01 4.14895267e-32 2.68746785e-01] [2.15852565e-01 5.00000000e-01 7.68746785e-01] [2.15852565e-01 6.39216631e-32 4.81253215e-01] [2.84147435e-01 5.00000000e-01 9.81253215e-01] [5.00000000e-01 7.84147435e-01 2.31253215e-01] [0.00000000e+00 7.15852565e-01 7.31253215e-01] [1.24352262e-32 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 0.00000000e+00] [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 0.00000000e+00 8.17750455e-01] [5.00000000e-01 7.98118019e-01 6.82249545e-01] [2.38941725e-32 7.01881981e-01 1.82249545e-01] [2.98118019e-01 5.00000000e-01 4.32249545e-01] [2.01881981e-01 0.00000000e+00 9.32249545e-01] [7.98118019e-01 4.20850701e-32 9.32249545e-01] [7.01881981e-01 5.00000000e-01 4.32249545e-01] [7.01881981e-01 5.55840549e-33 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] [2.41071225e-32 2.98118019e-01 1.82249545e-01] [5.00000000e-01 2.01881981e-01 6.82249545e-01]] cellpar = Cell([[7.761368050147006, -4.200244961977615e-38, 1.2923866133201664e-38], [-1.0093852143093408e-37, 7.761368050147004, 1.2912693060702737e-17], [2.150781013699252e-38, 4.518059543457006e-17, 27.290622076121167]]) forces = [[-2.24217767e-32 -1.91332495e-31 1.34553155e-30] [-2.69061320e-32 2.39165618e-31 3.36382888e-31] [ 4.78331236e-32 -2.39165618e-32 -1.68191444e-31] [-7.77602084e-71 5.97914045e-33 9.94757689e-51] [ 1.91332495e-31 -5.97914045e-33 -9.94757689e-51] [-1.78488720e-70 2.39165618e-32 1.68191444e-31] [-2.84009172e-32 -1.91332495e-31 -3.18322461e-49] [-3.28852725e-32 1.91332495e-31 -1.34553155e-30] [ 1.34530660e-32 -1.18507426e-31 4.26818953e-13] [ 1.64426363e-32 3.00260389e-30 4.26818953e-13] [ 3.82664989e-31 7.54447081e-31 4.26818953e-13] [ 8.60996226e-31 7.58931436e-31 4.26818953e-13] [ 6.42757599e-32 -1.07732067e-30 -4.26818953e-13] [ 2.39165618e-32 -1.08927895e-30 -4.26818953e-13] [-3.10915304e-31 -7.18572238e-31 -4.26818953e-13] [-3.82664989e-31 -7.18572238e-31 -4.26818953e-13] [ 1.91332495e-31 2.64069833e-10 -7.18587509e-11] [ 3.37766177e-48 -2.64069833e-10 -7.18587509e-11] [-2.64069833e-10 -1.18964718e-28 -7.18587509e-11] [ 2.64069833e-10 -1.18247221e-28 -7.18587509e-11] [-3.34831865e-31 2.64069833e-10 7.18587509e-11] [ 1.91332495e-31 -2.64069833e-10 7.18587509e-11] [ 2.64069833e-10 1.19347383e-28 7.18587509e-11] [-2.64069833e-10 1.18390720e-28 7.18587509e-11] [ 2.64069833e-10 1.19634382e-28 7.18587509e-11] [-2.64069833e-10 1.18964718e-28 7.18587509e-11] [-2.64069833e-10 -1.17816723e-28 -7.18587509e-11] [ 2.64069833e-10 -1.19347383e-28 -7.18587509e-11] [ 9.56662473e-32 2.64069833e-10 -7.18587509e-11] [ 3.82664989e-31 -2.64069833e-10 -7.18587509e-11] [-1.91332495e-31 2.64069833e-10 7.18587509e-11] [ 2.39165618e-31 -2.64069833e-10 7.18587509e-11] [ 1.55529160e-10 1.38415710e-12 2.43993384e-12] [-1.55529160e-10 -1.38415710e-12 2.43993384e-12] [-1.38415710e-12 1.55529160e-10 2.43993384e-12] [ 1.38415710e-12 -1.55529160e-10 2.43993384e-12] [-1.55529160e-10 1.38415710e-12 -2.43993384e-12] [ 1.55529160e-10 -1.38415710e-12 -2.43993384e-12] [ 1.38415710e-12 1.55529160e-10 -2.43993384e-12] [-1.38415710e-12 -1.55529160e-10 -2.43993384e-12] [-1.55529160e-10 -1.38415710e-12 -2.43993384e-12] [ 1.55529160e-10 1.38415710e-12 -2.43993384e-12] [ 1.38415710e-12 -1.55529160e-10 -2.43993384e-12] [-1.38415710e-12 1.55529160e-10 -2.43993384e-12] [ 1.55529160e-10 -1.38415710e-12 2.43993384e-12] [-1.55529160e-10 1.38415710e-12 2.43993384e-12] [-1.38415710e-12 -1.55529160e-10 2.43993384e-12] [ 1.38415710e-12 1.55529160e-10 2.43993384e-12] [ 1.55529160e-10 1.38415710e-12 2.43993384e-12] [-1.55529160e-10 -1.38415710e-12 2.43993384e-12] [-1.38415710e-12 1.55529160e-10 2.43993384e-12] [ 1.38415710e-12 -1.55529160e-10 2.43993384e-12] [-1.55529160e-10 1.38415710e-12 -2.43993384e-12] [ 1.55529160e-10 -1.38415710e-12 -2.43993384e-12] [ 1.38415710e-12 1.55529160e-10 -2.43993384e-12] [-1.38415710e-12 -1.55529160e-10 -2.43993384e-12] [-1.55529160e-10 -1.38415710e-12 -2.43993384e-12] [ 1.55529160e-10 1.38415710e-12 -2.43993384e-12] [ 1.38415710e-12 -1.55529160e-10 -2.43993384e-12] [-1.38415710e-12 1.55529160e-10 -2.43993384e-12] [ 1.55529160e-10 -1.38415710e-12 2.43993384e-12] [-1.55529160e-10 1.38415710e-12 2.43993384e-12] [-1.38415710e-12 -1.55529160e-10 2.43993384e-12] [ 1.38415710e-12 1.55529160e-10 2.43993384e-12] [-8.61804256e-11 -8.61804256e-11 -1.43379540e-28] [ 8.61804256e-11 8.61804256e-11 1.44388689e-28] [ 8.61804256e-11 -8.61804256e-11 -1.44851216e-28] [-8.61804256e-11 8.61804256e-11 1.44725072e-28] [ 8.61804256e-11 -8.61804256e-11 -1.44052306e-28] [-8.61804256e-11 8.61804256e-11 1.43211349e-28] [-8.61804256e-11 -8.61804256e-11 -1.42370392e-28] [ 8.61804256e-11 8.61804256e-11 1.43379540e-28] [ 8.61804256e-11 8.61804256e-11 1.43800019e-28] [-8.61804256e-11 -8.61804256e-11 -1.44388689e-28] [-8.61804256e-11 8.61804256e-11 1.43379540e-28] [ 8.61804256e-11 -8.61804256e-11 -1.44220498e-28] [-8.61804256e-11 8.61804256e-11 1.43043158e-28] [ 8.61804256e-11 -8.61804256e-11 -1.43379540e-28] [ 8.61804256e-11 8.61804256e-11 1.43043158e-28] [-8.61804256e-11 -8.61804256e-11 -1.45061455e-28] [ 3.34831865e-31 6.20019440e-10 -2.13800208e-10] [ 4.78331236e-32 -6.20019440e-10 -2.13800208e-10] [-6.20019440e-10 -3.54719178e-28 -2.13800208e-10] [ 6.20019440e-10 -3.53666849e-28 -2.13800208e-10] [-7.89501049e-48 6.20019440e-10 2.13800208e-10] [ 1.43499371e-31 -6.20019440e-10 2.13800208e-10] [ 6.20019440e-10 3.53953848e-28 2.13800208e-10] [-6.20019440e-10 3.53906015e-28 2.13800208e-10] [ 6.20019440e-10 3.53045018e-28 2.13800208e-10] [-6.20019440e-10 3.54527845e-28 2.13800208e-10] [-6.20019440e-10 -3.54001681e-28 -2.13800208e-10] [ 6.20019440e-10 -3.53953848e-28 -2.13800208e-10] [ 1.91332495e-31 6.20019440e-10 -2.13800208e-10] [ 9.56662473e-32 -6.20019440e-10 -2.13800208e-10] [-7.89501049e-48 6.20019440e-10 2.13800208e-10] [ 2.39165618e-31 -6.20019440e-10 2.13800208e-10]] stress = [ 8.13940597e-12 8.13940597e-12 8.84175436e-12 1.79020505e-28 7.97385337e-50 -4.04010044e-65] energy per atom = -1.5406891348866967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0