element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_19_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', '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: ['7.2487', '0.9996965', '1.0061804', '0.57779435', '0.67725861', '0.6125175', '0.18276746', '0.070077944', '0.63461906', '0.62549865', '0.1164156', '0.18068362', '0.10562964', '0.64068751', '0.076462409', '0.99307762', '0.48004391', '0.97044983', '0.22077858', '0.75218988', '0.23092196'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.57779435 0.67725861 0.6125175 ] [0.18276746 0.07007794 0.63461906] [0.62549865 0.1164156 0.18068362] [0.10562964 0.64068751 0.07646241] [0.99307762 0.48004391 0.97044983] [0.22077858 0.75218988 0.23092196]] spacegroup = 19 cell = [[7.2487, 0, 0], [0, 7.2465, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 19:23:41 -159.831502 0.9095 BFGS: 1 19:23:41 -159.967958 0.7577 BFGS: 2 19:23:41 -160.180407 0.8295 BFGS: 3 19:23:41 -160.261664 0.7175 BFGS: 4 19:23:41 -160.315311 0.3063 BFGS: 5 19:23:41 -160.335748 0.2358 BFGS: 6 19:23:41 -160.367022 0.3157 BFGS: 7 19:23:41 -160.390759 0.3435 BFGS: 8 19:23:41 -160.402332 0.1676 BFGS: 9 19:23:41 -160.409275 0.1581 BFGS: 10 19:23:41 -160.417903 0.1963 BFGS: 11 19:23:41 -160.432990 0.2996 BFGS: 12 19:23:41 -160.448971 0.2646 BFGS: 13 19:23:41 -160.459219 0.2169 BFGS: 14 19:23:41 -160.467406 0.2255 BFGS: 15 19:23:41 -160.478793 0.2265 BFGS: 16 19:23:41 -160.496559 0.3557 BFGS: 17 19:23:41 -160.513652 0.3820 BFGS: 18 19:23:41 -160.530325 0.3385 BFGS: 19 19:23:41 -160.545654 0.2558 BFGS: 20 19:23:41 -160.558879 0.1944 BFGS: 21 19:23:41 -160.569831 0.1755 BFGS: 22 19:23:41 -160.579164 0.1834 BFGS: 23 19:23:41 -160.588312 0.2396 BFGS: 24 19:23:41 -160.597013 0.2142 BFGS: 25 19:23:41 -160.604640 0.1312 BFGS: 26 19:23:41 -160.608995 0.1237 BFGS: 27 19:23:41 -160.613098 0.1407 BFGS: 28 19:23:41 -160.619004 0.1909 BFGS: 29 19:23:41 -160.626232 0.1788 BFGS: 30 19:23:41 -160.633230 0.1369 BFGS: 31 19:23:41 -160.639461 0.1522 BFGS: 32 19:23:41 -160.647643 0.1852 BFGS: 33 19:23:41 -160.661555 0.3076 BFGS: 34 19:23:41 -160.682231 0.3901 BFGS: 35 19:23:41 -160.700046 0.3729 BFGS: 36 19:23:41 -160.714497 0.2740 BFGS: 37 19:23:41 -160.726450 0.1367 BFGS: 38 19:23:41 -160.731753 0.1523 BFGS: 39 19:23:41 -160.736355 0.1478 BFGS: 40 19:23:41 -160.740402 0.1298 BFGS: 41 19:23:41 -160.745360 0.0557 BFGS: 42 19:23:41 -160.746334 0.0375 BFGS: 43 19:23:41 -160.746888 0.0242 BFGS: 44 19:23:41 -160.747051 0.0225 BFGS: 45 19:23:41 -160.747173 0.0214 BFGS: 46 19:23:41 -160.747332 0.0216 BFGS: 47 19:23:41 -160.747469 0.0228 BFGS: 48 19:23:41 -160.747569 0.0249 BFGS: 49 19:23:41 -160.747643 0.0267 BFGS: 50 19:23:41 -160.747722 0.0280 BFGS: 51 19:23:41 -160.747833 0.0289 BFGS: 52 19:23:41 -160.748013 0.0288 BFGS: 53 19:23:41 -160.748284 0.0268 BFGS: 54 19:23:41 -160.748587 0.0268 BFGS: 55 19:23:41 -160.748849 0.0270 BFGS: 56 19:23:41 -160.749082 0.0255 BFGS: 57 19:23:41 -160.749357 0.0346 BFGS: 58 19:23:41 -160.749754 0.0365 BFGS: 59 19:23:41 -160.750099 0.0260 BFGS: 60 19:23:41 -160.750271 0.0118 BFGS: 61 19:23:41 -160.750312 0.0052 BFGS: 62 19:23:41 -160.750319 0.0042 BFGS: 63 19:23:41 -160.750324 0.0037 BFGS: 64 19:23:41 -160.750329 0.0030 BFGS: 65 19:23:41 -160.750333 0.0017 BFGS: 66 19:23:41 -160.750334 0.0006 BFGS: 67 19:23:41 -160.750334 0.0003 BFGS: 68 19:23:41 -160.750334 0.0002 BFGS: 69 19:23:41 -160.750334 0.0002 BFGS: 70 19:23:41 -160.750335 0.0003 BFGS: 71 19:23:41 -160.750335 0.0004 BFGS: 72 19:23:41 -160.750335 0.0005 BFGS: 73 19:23:41 -160.750335 0.0006 BFGS: 74 19:23:41 -160.750335 0.0005 BFGS: 75 19:23:41 -160.750336 0.0002 BFGS: 76 19:23:41 -160.750336 0.0000 BFGS: 77 19:23:41 -160.750336 0.0000 BFGS: 78 19:23:41 -160.750336 0.0000 BFGS: 79 19:23:41 -160.750336 0.0000 BFGS: 80 19:23:41 -160.750336 0.0000 BFGS: 81 19:23:41 -160.750336 0.0000 BFGS: 82 19:23:41 -160.750336 0.0000 BFGS: 83 19:23:41 -160.750336 0.0000 BFGS: 84 19:23:41 -160.750336 0.0000 BFGS: 85 19:23:41 -160.750336 0.0000 BFGS: 86 19:23:41 -160.750336 0.0000 BFGS: 87 19:23:41 -160.750336 0.0000 BFGS: 88 19:23:41 -160.750336 0.0000 BFGS: 89 19:23:41 -160.750336 0.0000 Minimization converged after 89 steps. Maximum force component: 8.065272835006132e-09 eV/Angstrom Maximum stress component: 1.0287943984492894e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.69110956e-01 6.77919870e-01 5.79409129e-01] [9.30889044e-01 3.22080130e-01 7.94091289e-02] [4.30889044e-01 1.77919870e-01 9.20590871e-01] [6.91109561e-02 8.22080130e-01 4.20590871e-01] [1.70590871e-01 7.20801306e-02 6.80889044e-01] [3.29409129e-01 9.27919869e-01 1.80889044e-01] [8.29409129e-01 5.72080131e-01 8.19110956e-01] [6.70590871e-01 4.27919869e-01 3.19110956e-01] [6.70590870e-01 7.20801307e-02 1.80889044e-01] [8.29409130e-01 9.27919869e-01 6.80889044e-01] [3.29409130e-01 5.72080131e-01 3.19110956e-01] [1.70590870e-01 4.27919869e-01 8.19110956e-01] [6.91109557e-02 6.77919869e-01 7.94091292e-02] [4.30889044e-01 3.22080131e-01 5.79409129e-01] [9.30889044e-01 1.77919869e-01 4.20590871e-01] [5.69110956e-01 8.22080131e-01 9.20590871e-01] [1.00000000e+00 5.00000000e-01 9.49260043e-01] [5.00000000e-01 5.00000000e-01 4.49260043e-01] [3.32956042e-10 1.00000000e+00 5.50739957e-01] [5.00000000e-01 2.39944687e-10 5.07399574e-02] [1.99260043e-01 7.50000000e-01 2.50000000e-01] [3.00739957e-01 2.50000000e-01 7.50000000e-01] [8.00739957e-01 2.50000000e-01 2.50000000e-01] [6.99260043e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([7.26305211625833, 6.963867444811865, 7.263052117437057]) forces = [[ 2.55940133e-09 -7.46999627e-09 1.73750573e-09] [-2.55940133e-09 7.46999627e-09 1.73750573e-09] [-2.55940133e-09 -7.46999627e-09 -1.73750573e-09] [ 2.55940133e-09 7.46999627e-09 -1.73750573e-09] [ 5.41290256e-10 -2.82434552e-09 1.24615215e-09] [-5.41290256e-10 2.82434552e-09 1.24615215e-09] [-5.41290256e-10 -2.82434552e-09 -1.24615215e-09] [ 5.41290256e-10 2.82434552e-09 -1.24615215e-09] [ 1.86630947e-10 -1.54878387e-09 2.75122078e-11] [-1.86630947e-10 1.54878387e-09 2.75122078e-11] [-1.86630947e-10 -1.54878387e-09 -2.75122078e-11] [ 1.86630947e-10 1.54878387e-09 -2.75122078e-11] [ 1.81249222e-09 -2.68408775e-09 2.39953001e-09] [-1.81249222e-09 2.68408775e-09 2.39953001e-09] [-1.81249222e-09 -2.68408775e-09 -2.39953001e-09] [ 1.81249222e-09 2.68408775e-09 -2.39953001e-09] [ 8.06527284e-09 -1.31004806e-09 -3.20465887e-09] [-8.06527284e-09 1.31004806e-09 -3.20465887e-09] [-8.06527284e-09 -1.31004806e-09 3.20465887e-09] [ 8.06527284e-09 1.31004806e-09 3.20465887e-09] [-2.76844623e-10 -6.66595268e-09 -2.23181545e-09] [ 2.76844623e-10 6.66595268e-09 -2.23181545e-09] [ 2.76844623e-10 -6.66595268e-09 2.23181545e-09] [-2.76844623e-10 6.66595268e-09 2.23181545e-09]] stress = [4.90110175e-11 1.02879440e-10 6.93168889e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.697930649329639 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_19_4a_2a, while relaxed is A2B_tP12_92_b_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.