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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 12:17:07 -860.479445 1.393566 BFGS: 1 12:17:07 -861.006487 0.797564 BFGS: 2 12:17:08 -861.301859 0.307886 BFGS: 3 12:17:08 -861.316510 0.292651 BFGS: 4 12:17:09 -861.329792 0.283296 BFGS: 5 12:17:09 -861.338560 0.269264 BFGS: 6 12:17:09 -861.345202 0.255745 BFGS: 7 12:17:10 -861.361806 0.219630 BFGS: 8 12:17:10 -861.379911 0.182451 BFGS: 9 12:17:11 -861.398324 0.150279 BFGS: 10 12:17:11 -861.415974 0.125181 BFGS: 11 12:17:12 -861.431632 0.114684 BFGS: 12 12:17:12 -861.445073 0.135815 BFGS: 13 12:17:12 -861.457248 0.143741 BFGS: 14 12:17:13 -861.469536 0.136990 BFGS: 15 12:17:13 -861.482657 0.116875 BFGS: 16 12:17:14 -861.496678 0.123381 BFGS: 17 12:17:14 -861.511061 0.120648 BFGS: 18 12:17:14 -861.524920 0.104898 BFGS: 19 12:17:15 -861.536782 0.072318 BFGS: 20 12:17:15 -861.543477 0.099119 BFGS: 21 12:17:16 -861.545908 0.092842 BFGS: 22 12:17:16 -861.548688 0.054923 BFGS: 23 12:17:17 -861.549632 0.031372 BFGS: 24 12:17:17 -861.550179 0.027383 BFGS: 25 12:17:17 -861.550316 0.024963 BFGS: 26 12:17:18 -861.550355 0.024027 BFGS: 27 12:17:18 -861.550387 0.023505 BFGS: 28 12:17:19 -861.550478 0.022429 BFGS: 29 12:17:19 -861.550685 0.020403 BFGS: 30 12:17:19 -861.551160 0.016770 BFGS: 31 12:17:20 -861.552010 0.022027 BFGS: 32 12:17:20 -861.552992 0.020109 BFGS: 33 12:17:21 -861.553523 0.009522 BFGS: 34 12:17:21 -861.553628 0.003083 BFGS: 35 12:17:21 -861.553637 0.001329 BFGS: 36 12:17:22 -861.553638 0.000754 BFGS: 37 12:17:22 -861.553639 0.000253 BFGS: 38 12:17:23 -861.553639 0.000087 BFGS: 39 12:17:23 -861.553639 0.000034 BFGS: 40 12:17:24 -861.553639 0.000012 BFGS: 41 12:17:24 -861.553639 0.000001 BFGS: 42 12:17:24 -861.553639 0.000000 BFGS: 43 12:17:25 -861.553639 0.000000 BFGS: 44 12:17:25 -861.553639 0.000000 Minimization converged after 44 steps. Maximum force component: 1.3813115343382085e-09 eV/Angstrom Maximum stress component: 7.659447617615279e-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 = [[9.25522568e-33 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 3.63118253e-32 8.75000000e-01] [2.50000000e-01 4.21296059e-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] [2.25458145e-33 2.68856650e-34 5.90999226e-02] [5.00000000e-01 5.00000000e-01 5.59099923e-01] [0.00000000e+00 5.00000000e-01 3.09099923e-01] [5.00000000e-01 4.50323333e-32 8.09099923e-01] [5.00000000e-01 3.79634834e-32 6.90900077e-01] [0.00000000e+00 5.00000000e-01 1.90900077e-01] [5.00000000e-01 5.00000000e-01 4.40900077e-01] [6.68334827e-33 4.87855413e-32 9.40900077e-01] [7.69555610e-34 2.88135974e-01 7.28660057e-01] [5.00000000e-01 2.11864026e-01 2.28660057e-01] [7.11864026e-01 5.00000000e-01 9.78660057e-01] [7.88135974e-01 2.97483335e-32 4.78660057e-01] [5.00000000e-01 2.88135974e-01 2.13399427e-02] [0.00000000e+00 2.11864026e-01 5.21339943e-01] [7.88135974e-01 5.00000000e-01 7.71339943e-01] [7.11864026e-01 2.66545561e-33 2.71339943e-01] [2.88135974e-01 1.96041949e-32 2.71339943e-01] [2.11864026e-01 5.00000000e-01 7.71339943e-01] [2.11864026e-01 2.05039788e-32 4.78660057e-01] [2.88135974e-01 5.00000000e-01 9.78660057e-01] [5.00000000e-01 7.88135974e-01 2.28660057e-01] [7.42241833e-33 7.11864026e-01 7.28660057e-01] [0.00000000e+00 7.88135974e-01 5.21339943e-01] [5.00000000e-01 7.11864026e-01 2.13399427e-02] [3.30191904e-01 7.82416143e-01 5.42778586e-01] [1.69808096e-01 7.17583857e-01 4.27785860e-02] [2.17583857e-01 8.30191904e-01 7.92778586e-01] [2.82416143e-01 6.69808096e-01 2.92778586e-01] [1.69808096e-01 7.82416143e-01 2.07221414e-01] [3.30191904e-01 7.17583857e-01 7.07221414e-01] [2.82416143e-01 8.30191904e-01 9.57221414e-01] [2.17583857e-01 6.69808096e-01 4.57221414e-01] [6.69808096e-01 7.17583857e-01 7.07221414e-01] [8.30191904e-01 7.82416143e-01 2.07221414e-01] [7.82416143e-01 6.69808096e-01 4.57221414e-01] [7.17583857e-01 8.30191904e-01 9.57221414e-01] [8.30191904e-01 7.17583857e-01 4.27785860e-02] [6.69808096e-01 7.82416143e-01 5.42778586e-01] [7.17583857e-01 6.69808096e-01 2.92778586e-01] [7.82416143e-01 8.30191904e-01 7.92778586e-01] [8.30191904e-01 2.82416143e-01 4.27785860e-02] [6.69808096e-01 2.17583857e-01 5.42778586e-01] [7.17583857e-01 3.30191904e-01 2.92778586e-01] [7.82416143e-01 1.69808096e-01 7.92778586e-01] [6.69808096e-01 2.82416143e-01 7.07221414e-01] [8.30191904e-01 2.17583857e-01 2.07221414e-01] [7.82416143e-01 3.30191904e-01 4.57221414e-01] [7.17583857e-01 1.69808096e-01 9.57221414e-01] [1.69808096e-01 2.17583857e-01 2.07221414e-01] [3.30191904e-01 2.82416143e-01 7.07221414e-01] [2.82416143e-01 1.69808096e-01 9.57221414e-01] [2.17583857e-01 3.30191904e-01 4.57221414e-01] [3.30191904e-01 2.17583857e-01 5.42778586e-01] [1.69808096e-01 2.82416143e-01 4.27785860e-02] [2.17583857e-01 1.69808096e-01 7.92778586e-01] [2.82416143e-01 3.30191904e-01 2.92778586e-01] [3.08550827e-01 3.08550827e-01 5.25717141e-34] [1.91449173e-01 1.91449173e-01 5.00000000e-01] [6.91449173e-01 8.08550827e-01 2.50000000e-01] [8.08550827e-01 6.91449173e-01 7.50000000e-01] [1.91449173e-01 3.08550827e-01 7.50000000e-01] [3.08550827e-01 1.91449173e-01 2.50000000e-01] [8.08550827e-01 8.08550827e-01 5.00000000e-01] [6.91449173e-01 6.91449173e-01 0.00000000e+00] [6.91449173e-01 1.91449173e-01 2.50000000e-01] [8.08550827e-01 3.08550827e-01 7.50000000e-01] [3.08550827e-01 6.91449173e-01 0.00000000e+00] [1.91449173e-01 8.08550827e-01 5.00000000e-01] [8.08550827e-01 1.91449173e-01 5.00000000e-01] [6.91449173e-01 3.08550827e-01 0.00000000e+00] [1.91449173e-01 6.91449173e-01 7.50000000e-01] [3.08550827e-01 8.08550827e-01 2.50000000e-01] [3.16600917e-33 7.95956932e-01 6.75492403e-02] [5.00000000e-01 7.04043068e-01 5.67549240e-01] [2.04043068e-01 5.00000000e-01 3.17549240e-01] [2.95956932e-01 3.35816592e-32 8.17549240e-01] [5.00000000e-01 7.95956932e-01 6.82450760e-01] [0.00000000e+00 7.04043068e-01 1.82450760e-01] [2.95956932e-01 5.00000000e-01 4.32450760e-01] [2.04043068e-01 4.21419317e-32 9.32450760e-01] [7.95956932e-01 3.67925318e-32 9.32450760e-01] [7.04043068e-01 5.00000000e-01 4.32450760e-01] [7.04043068e-01 5.93795718e-32 8.17549240e-01] [7.95956932e-01 5.00000000e-01 3.17549240e-01] [5.00000000e-01 2.95956932e-01 5.67549240e-01] [0.00000000e+00 2.04043068e-01 6.75492403e-02] [0.00000000e+00 2.95956932e-01 1.82450760e-01] [5.00000000e-01 2.04043068e-01 6.82450760e-01]] cellpar = Cell([[7.812592129622203, -3.59853063571983e-37, -1.1181962387239126e-38], [2.939175508810887e-38, 7.812592129622203, 1.465775092512235e-19], [-1.3500797673888653e-53, 5.128028212220836e-19, 27.281133595041485]]) forces = [[-1.20372041e-32 -7.70381062e-31 7.39785054e-30] [ 2.40744082e-32 -1.92595266e-31 8.07038240e-30] [-1.35855507e-70 -3.61116123e-32 -6.77515234e-52] [-7.70381062e-31 -5.05662622e-50 -2.69012747e-30] [ 3.85190531e-31 -2.40744082e-32 -4.51676823e-52] [ 9.62976328e-31 -3.79246967e-50 -2.01759560e-30] [-2.89825082e-69 -7.70381062e-31 5.38025494e-30] [ 3.00930103e-32 -5.05662622e-50 -2.69012747e-30] [-3.00930103e-32 2.98261303e-30 9.71986883e-11] [ 2.40744082e-32 1.82704144e-30 9.71986883e-11] [ 3.85190531e-31 1.82704144e-30 9.71986883e-11] [ 3.85190531e-31 1.83306004e-30 9.71986883e-11] [-2.40744082e-32 -1.82704144e-30 -9.71986883e-11] [-6.01860205e-33 4.84101748e-31 -9.71986883e-11] [-1.54076212e-30 -1.83907864e-30 -9.71986883e-11] [-9.62976328e-31 -1.85111585e-30 -9.71986883e-11] [-5.19663252e-48 -1.38131153e-09 5.11918548e-10] [ 5.19663252e-48 1.38131153e-09 5.11918548e-10] [ 1.38131153e-09 9.23733027e-30 5.11918548e-10] [-1.38131153e-09 1.00077113e-29 5.11918548e-10] [ 7.70381062e-31 -1.38131153e-09 -5.11918548e-10] [ 5.19663252e-48 1.38131153e-09 -5.11918548e-10] [-1.38131153e-09 -9.23733027e-30 -5.11918548e-10] [ 1.38131153e-09 -8.85213974e-30 -5.11918548e-10] [-1.38131153e-09 -1.02003066e-29 -5.11918548e-10] [ 1.38131153e-09 -9.04473501e-30 -5.11918548e-10] [ 1.38131153e-09 1.02003066e-29 5.11918548e-10] [-1.38131153e-09 9.42992554e-30 5.11918548e-10] [ 3.85190531e-31 -1.38131153e-09 5.11918548e-10] [ 5.19663252e-48 1.38131153e-09 5.11918548e-10] [ 3.85190531e-31 -1.38131153e-09 -5.11918548e-10] [ 1.92595266e-31 1.38131153e-09 -5.11918548e-10] [ 1.47446313e-10 -1.63222191e-10 1.68378379e-10] [-1.47446313e-10 1.63222191e-10 1.68378379e-10] [ 1.63222191e-10 1.47446313e-10 1.68378379e-10] [-1.63222191e-10 -1.47446313e-10 1.68378379e-10] [-1.47446313e-10 -1.63222191e-10 -1.68378379e-10] [ 1.47446313e-10 1.63222191e-10 -1.68378379e-10] [-1.63222191e-10 1.47446313e-10 -1.68378379e-10] [ 1.63222191e-10 -1.47446313e-10 -1.68378379e-10] [-1.47446313e-10 1.63222191e-10 -1.68378379e-10] [ 1.47446313e-10 -1.63222191e-10 -1.68378379e-10] [-1.63222191e-10 -1.47446313e-10 -1.68378379e-10] [ 1.63222191e-10 1.47446313e-10 -1.68378379e-10] [ 1.47446313e-10 1.63222191e-10 1.68378379e-10] [-1.47446313e-10 -1.63222191e-10 1.68378379e-10] [ 1.63222191e-10 -1.47446313e-10 1.68378379e-10] [-1.63222191e-10 1.47446313e-10 1.68378379e-10] [ 1.47446313e-10 -1.63222191e-10 1.68378379e-10] [-1.47446313e-10 1.63222191e-10 1.68378379e-10] [ 1.63222191e-10 1.47446313e-10 1.68378379e-10] [-1.63222191e-10 -1.47446313e-10 1.68378379e-10] [-1.47446313e-10 -1.63222191e-10 -1.68378379e-10] [ 1.47446313e-10 1.63222191e-10 -1.68378379e-10] [-1.63222191e-10 1.47446313e-10 -1.68378379e-10] [ 1.63222191e-10 -1.47446313e-10 -1.68378379e-10] [-1.47446313e-10 1.63222191e-10 -1.68378379e-10] [ 1.47446313e-10 -1.63222191e-10 -1.68378379e-10] [-1.63222191e-10 -1.47446313e-10 -1.68378379e-10] [ 1.63222191e-10 1.47446313e-10 -1.68378379e-10] [ 1.47446313e-10 1.63222191e-10 1.68378379e-10] [-1.47446313e-10 -1.63222191e-10 1.68378379e-10] [ 1.63222191e-10 -1.47446313e-10 1.68378379e-10] [-1.63222191e-10 1.47446313e-10 1.68378379e-10] [ 9.01022382e-10 9.01022382e-10 1.69047116e-29] [-9.01022382e-10 -9.01022382e-10 -1.89223072e-29] [-9.01022382e-10 9.01022382e-10 1.69047116e-29] [ 9.01022382e-10 -9.01022382e-10 -1.64843792e-29] [-9.01022382e-10 9.01022382e-10 1.67365786e-29] [ 9.01022382e-10 -9.01022382e-10 -1.42145841e-29] [ 9.01022382e-10 9.01022382e-10 1.62321797e-29] [-9.01022382e-10 -9.01022382e-10 -1.95948390e-29] [-9.01022382e-10 -9.01022382e-10 -1.42145841e-29] [ 9.01022382e-10 9.01022382e-10 1.89223072e-29] [ 9.01022382e-10 -9.01022382e-10 -1.75772434e-29] [-9.01022382e-10 9.01022382e-10 1.62321797e-29] [ 9.01022382e-10 -9.01022382e-10 -1.42145841e-29] [-9.01022382e-10 9.01022382e-10 1.82497753e-29] [-9.01022382e-10 -9.01022382e-10 -1.53074484e-29] [ 9.01022382e-10 9.01022382e-10 1.95948390e-29] [ 4.81488164e-31 -2.66830365e-10 -5.14928642e-11] [ 3.37041715e-31 2.66830365e-10 -5.14928642e-11] [ 2.66830365e-10 -5.82719617e-31 -5.14928642e-11] [-2.66830365e-10 -1.35310068e-30 -5.14928642e-11] [ 9.62976328e-32 -2.66830365e-10 5.14928642e-11] [ 4.81488164e-31 2.66830365e-10 5.14928642e-11] [-2.66830365e-10 9.67910148e-31 5.14928642e-11] [ 2.66830365e-10 1.16050541e-30 5.14928642e-11] [-2.66830365e-10 9.67910148e-31 5.14928642e-11] [ 2.66830365e-10 9.67910148e-31 5.14928642e-11] [ 2.66830365e-10 -9.67910148e-31 -5.14928642e-11] [-2.66830365e-10 -5.82719617e-31 -5.14928642e-11] [ 1.92595266e-31 -2.66830365e-10 -5.14928642e-11] [ 1.92595266e-31 2.66830365e-10 -5.14928642e-11] [-1.92595266e-31 -2.66830365e-10 5.14928642e-11] [ 9.62976328e-32 2.66830365e-10 5.14928642e-11]] stress = [ 4.28770456e-11 4.28770456e-11 7.65944762e-11 -4.04364822e-28 -4.40980134e-64 -1.93408606e-65] energy per atom = -8.974517072801907 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0