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 09:58:23 -159.831502 0.909457 BFGS: 1 09:58:23 -159.967958 0.757679 BFGS: 2 09:58:23 -160.180407 0.829481 BFGS: 3 09:58:23 -160.261664 0.717462 BFGS: 4 09:58:23 -160.315311 0.306322 BFGS: 5 09:58:23 -160.335748 0.235813 BFGS: 6 09:58:23 -160.367022 0.315746 BFGS: 7 09:58:23 -160.390759 0.343511 BFGS: 8 09:58:23 -160.402332 0.167650 BFGS: 9 09:58:23 -160.409275 0.158110 BFGS: 10 09:58:24 -160.417903 0.196322 BFGS: 11 09:58:24 -160.432990 0.299603 BFGS: 12 09:58:24 -160.448971 0.264562 BFGS: 13 09:58:24 -160.459219 0.216949 BFGS: 14 09:58:24 -160.467406 0.225549 BFGS: 15 09:58:24 -160.478793 0.226504 BFGS: 16 09:58:24 -160.496559 0.355696 BFGS: 17 09:58:24 -160.513652 0.381975 BFGS: 18 09:58:24 -160.530325 0.338478 BFGS: 19 09:58:24 -160.545654 0.255844 BFGS: 20 09:58:24 -160.558879 0.194445 BFGS: 21 09:58:24 -160.569831 0.175545 BFGS: 22 09:58:24 -160.579164 0.183403 BFGS: 23 09:58:24 -160.588312 0.239566 BFGS: 24 09:58:24 -160.597013 0.214195 BFGS: 25 09:58:24 -160.604640 0.131193 BFGS: 26 09:58:24 -160.608995 0.123677 BFGS: 27 09:58:24 -160.613098 0.140720 BFGS: 28 09:58:24 -160.619004 0.190878 BFGS: 29 09:58:25 -160.626232 0.178790 BFGS: 30 09:58:25 -160.633230 0.136907 BFGS: 31 09:58:25 -160.639461 0.152182 BFGS: 32 09:58:25 -160.647643 0.185197 BFGS: 33 09:58:25 -160.661555 0.307576 BFGS: 34 09:58:25 -160.682231 0.390131 BFGS: 35 09:58:25 -160.700046 0.372896 BFGS: 36 09:58:25 -160.714497 0.273983 BFGS: 37 09:58:25 -160.726450 0.136746 BFGS: 38 09:58:25 -160.731753 0.152288 BFGS: 39 09:58:25 -160.736355 0.147815 BFGS: 40 09:58:25 -160.740402 0.129787 BFGS: 41 09:58:25 -160.745360 0.055696 BFGS: 42 09:58:25 -160.746334 0.037501 BFGS: 43 09:58:25 -160.746888 0.024168 BFGS: 44 09:58:25 -160.747051 0.022466 BFGS: 45 09:58:25 -160.747173 0.021417 BFGS: 46 09:58:25 -160.747332 0.021564 BFGS: 47 09:58:25 -160.747469 0.022831 BFGS: 48 09:58:25 -160.747569 0.024900 BFGS: 49 09:58:25 -160.747643 0.026664 BFGS: 50 09:58:25 -160.747722 0.028016 BFGS: 51 09:58:25 -160.747833 0.028855 BFGS: 52 09:58:25 -160.748013 0.028790 BFGS: 53 09:58:25 -160.748284 0.026815 BFGS: 54 09:58:25 -160.748587 0.026799 BFGS: 55 09:58:25 -160.748849 0.026982 BFGS: 56 09:58:25 -160.749082 0.025537 BFGS: 57 09:58:25 -160.749357 0.034612 BFGS: 58 09:58:25 -160.749754 0.036540 BFGS: 59 09:58:25 -160.750099 0.025998 BFGS: 60 09:58:25 -160.750271 0.011806 BFGS: 61 09:58:25 -160.750312 0.005241 BFGS: 62 09:58:25 -160.750319 0.004214 BFGS: 63 09:58:25 -160.750324 0.003679 BFGS: 64 09:58:25 -160.750329 0.002951 BFGS: 65 09:58:25 -160.750333 0.001651 BFGS: 66 09:58:25 -160.750334 0.000607 BFGS: 67 09:58:25 -160.750334 0.000278 BFGS: 68 09:58:25 -160.750334 0.000184 BFGS: 69 09:58:26 -160.750334 0.000208 BFGS: 70 09:58:26 -160.750335 0.000271 BFGS: 71 09:58:26 -160.750335 0.000375 BFGS: 72 09:58:26 -160.750335 0.000498 BFGS: 73 09:58:26 -160.750335 0.000579 BFGS: 74 09:58:26 -160.750335 0.000515 BFGS: 75 09:58:26 -160.750336 0.000225 BFGS: 76 09:58:26 -160.750336 0.000044 BFGS: 77 09:58:26 -160.750336 0.000024 BFGS: 78 09:58:26 -160.750336 0.000025 BFGS: 79 09:58:26 -160.750336 0.000025 BFGS: 80 09:58:26 -160.750336 0.000025 BFGS: 81 09:58:26 -160.750336 0.000024 BFGS: 82 09:58:26 -160.750336 0.000032 BFGS: 83 09:58:26 -160.750336 0.000043 BFGS: 84 09:58:26 -160.750336 0.000038 BFGS: 85 09:58:26 -160.750336 0.000017 BFGS: 86 09:58:26 -160.750336 0.000003 BFGS: 87 09:58:26 -160.750336 0.000000 BFGS: 88 09:58:26 -160.750336 0.000000 BFGS: 89 09:58:26 -160.750336 0.000000 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.