element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_98_2cef_g Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8086', '3.9063285', '0.55799706', '0.81446766', '0.22553953', '0.73478507', '0.25137136', '0.87305647', '0.56156261'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.55799706] [0. 0. 0.81446766] [0.77446047 0.22553953 0. ] [0.73478507 0.25 0.125 ] [0.75137136 0.37305647 0.06156261]] spacegroup = 98 cell = [[5.8086, 0, 0], [0, 5.8086, 0], [0, 0, 22.6903]] ========================================= Step Time Energy fmax BFGS: 0 13:58:52 -308.193049 2.530714 BFGS: 1 13:58:52 -309.104695 1.118190 BFGS: 2 13:58:52 -309.421547 1.136178 BFGS: 3 13:58:52 -309.814372 1.134793 BFGS: 4 13:58:52 -310.172459 1.051646 BFGS: 5 13:58:52 -310.524638 1.107965 BFGS: 6 13:58:52 -310.868818 1.248037 BFGS: 7 13:58:52 -311.200152 1.326889 BFGS: 8 13:58:52 -311.512287 1.346317 BFGS: 9 13:58:52 -311.798942 1.294829 BFGS: 10 13:58:52 -312.057334 1.141556 BFGS: 11 13:58:52 -312.293003 0.794994 BFGS: 12 13:58:52 -312.460296 0.507296 BFGS: 13 13:58:52 -312.592379 0.530517 BFGS: 14 13:58:52 -312.666375 0.291258 BFGS: 15 13:58:52 -312.690193 0.221510 BFGS: 16 13:58:52 -312.696363 0.221544 BFGS: 17 13:58:52 -312.703480 0.218749 BFGS: 18 13:58:52 -312.714256 0.209651 BFGS: 19 13:58:52 -312.725345 0.192591 BFGS: 20 13:58:52 -312.733066 0.173976 BFGS: 21 13:58:52 -312.738150 0.161074 BFGS: 22 13:58:52 -312.744365 0.149474 BFGS: 23 13:58:52 -312.756888 0.188063 BFGS: 24 13:58:52 -312.769848 0.220496 BFGS: 25 13:58:52 -312.783578 0.226785 BFGS: 26 13:58:52 -312.797505 0.216273 BFGS: 27 13:58:52 -312.810950 0.194332 BFGS: 28 13:58:52 -312.823286 0.164653 BFGS: 29 13:58:53 -312.834013 0.129918 BFGS: 30 13:58:53 -312.842772 0.095600 BFGS: 31 13:58:53 -312.849340 0.105475 BFGS: 32 13:58:53 -312.853617 0.131623 BFGS: 33 13:58:53 -312.855681 0.154699 BFGS: 34 13:58:53 -312.856488 0.157098 BFGS: 35 13:58:53 -312.859117 0.150513 BFGS: 36 13:58:53 -312.860550 0.135978 BFGS: 37 13:58:53 -312.862256 0.114239 BFGS: 38 13:58:53 -312.864707 0.088996 BFGS: 39 13:58:53 -312.868981 0.098491 BFGS: 40 13:58:53 -312.873773 0.117560 BFGS: 41 13:58:53 -312.878936 0.123011 BFGS: 42 13:58:53 -312.884127 0.116750 BFGS: 43 13:58:53 -312.888913 0.099785 BFGS: 44 13:58:53 -312.892779 0.072171 BFGS: 45 13:58:53 -312.895039 0.033010 BFGS: 46 13:58:53 -312.895363 0.008526 BFGS: 47 13:58:53 -312.895388 0.003231 BFGS: 48 13:58:53 -312.895396 0.000112 BFGS: 49 13:58:53 -312.895396 0.000054 BFGS: 50 13:58:53 -312.895396 0.000022 BFGS: 51 13:58:53 -312.895396 0.000008 BFGS: 52 13:58:53 -312.895396 0.000001 BFGS: 53 13:58:53 -312.895396 0.000000 BFGS: 54 13:58:53 -312.895396 0.000000 BFGS: 55 13:58:53 -312.895396 0.000000 Minimization converged after 55 steps. Maximum force component: 2.1470898759010803e-09 eV/Angstrom Maximum stress component: 2.285288315231786e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.47435669e-33 2.26327407e-32 5.47247355e-01] [5.00000000e-01 5.00000000e-01 4.72473550e-02] [2.83004827e-32 5.00000000e-01 7.97247355e-01] [5.00000000e-01 2.69437389e-32 2.97247355e-01] [5.00000000e-01 0.00000000e+00 2.02752645e-01] [5.03335774e-33 5.00000000e-01 7.02752645e-01] [5.00000000e-01 5.00000000e-01 9.52752645e-01] [0.00000000e+00 8.62199644e-33 4.52752645e-01] [1.20581888e-32 3.23324866e-32 8.27420810e-01] [5.00000000e-01 5.00000000e-01 3.27420810e-01] [9.82780724e-33 5.00000000e-01 7.74208097e-02] [5.00000000e-01 2.90992380e-32 5.77420810e-01] [5.00000000e-01 1.93994920e-32 9.22579190e-01] [1.04809493e-33 5.00000000e-01 4.22579190e-01] [5.00000000e-01 5.00000000e-01 6.72579190e-01] [0.00000000e+00 3.50268605e-32 1.72579190e-01] [7.63931091e-01 2.36068909e-01 1.00000000e+00] [7.36068909e-01 2.63931091e-01 5.00000000e-01] [7.63931091e-01 2.63931091e-01 2.50000000e-01] [7.36068909e-01 2.36068909e-01 7.50000000e-01] [2.63931091e-01 7.36068909e-01 5.00000000e-01] [2.36068909e-01 7.63931091e-01 1.00000000e+00] [2.63931091e-01 7.63931091e-01 7.50000000e-01] [2.36068909e-01 7.36068909e-01 2.50000000e-01] [6.74608230e-01 2.50000000e-01 1.25000000e-01] [8.25391770e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 1.74608230e-01 3.75000000e-01] [7.50000000e-01 3.25391770e-01 8.75000000e-01] [1.74608230e-01 7.50000000e-01 6.25000000e-01] [3.25391770e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 6.74608230e-01 8.75000000e-01] [2.50000000e-01 8.25391770e-01 3.75000000e-01] [7.50663183e-01 3.69164752e-01 6.33015044e-02] [7.49336817e-01 1.30835248e-01 5.63301504e-01] [6.30835248e-01 2.50663183e-01 3.13301504e-01] [8.69164752e-01 2.49336817e-01 8.13301504e-01] [7.49336817e-01 3.69164752e-01 6.86698496e-01] [7.50663183e-01 1.30835248e-01 1.86698496e-01] [8.69164752e-01 2.50663183e-01 4.36698496e-01] [6.30835248e-01 2.49336817e-01 9.36698496e-01] [2.50663183e-01 8.69164752e-01 5.63301504e-01] [2.49336817e-01 6.30835248e-01 6.33015044e-02] [1.30835248e-01 7.50663183e-01 8.13301504e-01] [3.69164752e-01 7.49336817e-01 3.13301504e-01] [2.49336817e-01 8.69164752e-01 1.86698496e-01] [2.50663183e-01 6.30835248e-01 6.86698496e-01] [3.69164752e-01 7.50663183e-01 9.36698496e-01] [1.30835248e-01 7.49336817e-01 4.36698496e-01]] cellpar = Cell([[5.71837473215408, 6.30695680336594e-38, -1.0555994065276599e-36], [-7.689265582730532e-37, 5.718374732154084, -1.924125690987804e-17], [8.841599103637416e-51, -7.67082420395964e-17, 23.027770614657676]]) forces = [[-1.99040742e-61 1.72740756e-27 -5.18397492e-10] [ 3.17179847e-31 1.72613884e-27 -5.18397492e-10] [ 9.86781746e-31 1.72853531e-27 -5.18397492e-10] [ 5.63875283e-31 1.72684368e-27 -5.18397492e-10] [ 7.04844104e-31 -1.72793399e-27 5.18397492e-10] [-1.12775057e-30 -1.72684368e-27 5.18397492e-10] [ 5.63875283e-31 -1.72797144e-27 5.18397492e-10] [ 2.81937642e-31 -1.72627981e-27 5.18397492e-10] [-5.63875283e-31 -3.24056892e-27 9.72478396e-10] [ 2.81937642e-31 -3.24169667e-27 9.72478396e-10] [ 2.81937642e-31 -3.23944117e-27 9.72478396e-10] [ 3.73386736e-61 -3.23944117e-27 9.72478396e-10] [-3.73386812e-61 3.24000505e-27 -9.72478396e-10] [-3.73386888e-61 3.24056892e-27 -9.72478396e-10] [-2.25550113e-30 3.23887730e-27 -9.72478396e-10] [ 5.63875283e-31 3.24000505e-27 -9.72478396e-10] [ 6.47753489e-10 -6.47753489e-10 2.17956882e-27] [-6.47753489e-10 6.47753489e-10 -2.18411025e-27] [ 6.47753489e-10 6.47753489e-10 -2.17502740e-27] [-6.47753489e-10 -6.47753489e-10 2.18297489e-27] [ 6.47753489e-10 -6.47753489e-10 2.17814963e-27] [-6.47753489e-10 6.47753489e-10 -2.18183954e-27] [ 6.47753489e-10 6.47753489e-10 -2.17616275e-27] [-6.47753489e-10 -6.47753489e-10 2.17843347e-27] [ 1.19287745e-09 4.51100227e-30 -9.08285399e-30] [-1.19287745e-09 -1.12775057e-30 5.67678374e-30] [ 2.25550113e-30 1.19287745e-09 -4.00359034e-27] [-2.25550113e-30 -1.19287745e-09 4.01636310e-27] [ 1.19287745e-09 -7.33037868e-30 6.81214049e-30] [-1.19287745e-09 -4.34126485e-47 9.08285399e-30] [ 5.63875283e-31 1.19287745e-09 -4.00472570e-27] [ 1.60401371e-46 -1.19287745e-09 4.01380855e-27] [-2.14708988e-09 4.77318133e-10 7.67739824e-10] [ 2.14708988e-09 -4.77318133e-10 7.67739824e-10] [-4.77318133e-10 -2.14708988e-09 7.67739824e-10] [ 4.77318133e-10 2.14708988e-09 7.67739824e-10] [ 2.14708988e-09 4.77318133e-10 -7.67739824e-10] [-2.14708988e-09 -4.77318133e-10 -7.67739824e-10] [ 4.77318133e-10 -2.14708988e-09 -7.67739824e-10] [-4.77318133e-10 2.14708988e-09 -7.67739824e-10] [-2.14708988e-09 4.77318133e-10 7.67739824e-10] [ 2.14708988e-09 -4.77318133e-10 7.67739824e-10] [-4.77318133e-10 -2.14708988e-09 7.67739824e-10] [ 4.77318133e-10 2.14708988e-09 7.67739824e-10] [ 2.14708988e-09 4.77318133e-10 -7.67739824e-10] [-2.14708988e-09 -4.77318133e-10 -7.67739824e-10] [ 4.77318133e-10 -2.14708988e-09 -7.67739824e-10] [-4.77318133e-10 2.14708988e-09 -7.67739824e-10]] stress = [-1.37859291e-11 -1.37859291e-11 -2.28528832e-11 -2.91725296e-27 -1.36998187e-61 -1.36808970e-64] energy per atom = -6.518654077172343 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0