element(s): ['O', 'Ti'] AFLOW prototype label: A2B_mP12_14_2e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4475', '0.76966266', '0.79196588', '131.3381', '0.067313924', '0.67126273', '0.71991331', '0.44497439', '0.24200099', '0.96871002', '0.27644306', '0.95369266', '0.070423732'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.93268608 0.67126273 0.34740061] [0.55502561 0.24200099 0.47626437] [0.72355694 0.95369266 0.20601933]] spacegroup = 14 cell = [[4.9146, 0, 0], [0, 4.9624, 0], [0.88066971681062, 0, 5.0296818278985]] ========================================= Step Time Energy fmax BFGS: 0 15:54:55 -68.426596 3.916833 BFGS: 1 15:54:55 -69.356045 3.938329 BFGS: 2 15:54:55 -70.204581 3.382144 BFGS: 3 15:54:55 -70.834750 3.366162 BFGS: 4 15:54:56 -71.403286 3.293127 BFGS: 5 15:54:56 -71.895609 3.092286 BFGS: 6 15:54:56 -72.318281 2.814448 BFGS: 7 15:54:56 -72.685164 2.519828 BFGS: 8 15:54:56 -73.004324 2.186147 BFGS: 9 15:54:56 -73.285769 1.815757 BFGS: 10 15:54:56 -73.539269 1.770709 BFGS: 11 15:54:56 -73.777109 1.786228 BFGS: 12 15:54:56 -74.007298 1.774938 BFGS: 13 15:54:56 -74.232600 1.730850 BFGS: 14 15:54:56 -74.459842 1.780124 BFGS: 15 15:54:56 -74.696059 1.805086 BFGS: 16 15:54:56 -74.919235 1.771397 BFGS: 17 15:54:56 -75.112392 1.625989 BFGS: 18 15:54:56 -75.261452 1.387669 BFGS: 19 15:54:56 -75.384866 1.490410 BFGS: 20 15:54:56 -75.510045 1.575184 BFGS: 21 15:54:56 -75.666561 1.539092 BFGS: 22 15:54:56 -75.820410 1.441276 BFGS: 23 15:54:56 -75.947632 1.476977 BFGS: 24 15:54:56 -76.054982 1.636359 BFGS: 25 15:54:56 -76.155859 1.715997 BFGS: 26 15:54:56 -76.252903 1.726520 BFGS: 27 15:54:56 -76.345445 1.700624 BFGS: 28 15:54:57 -76.440591 1.623257 BFGS: 29 15:54:57 -76.546495 1.491191 BFGS: 30 15:54:57 -76.650485 1.335931 BFGS: 31 15:54:57 -76.748108 1.184074 BFGS: 32 15:54:57 -76.842720 1.015932 BFGS: 33 15:54:57 -76.936281 0.833816 BFGS: 34 15:54:57 -77.024841 0.725599 BFGS: 35 15:54:57 -77.108516 0.820676 BFGS: 36 15:54:57 -77.202307 1.015310 BFGS: 37 15:54:57 -77.299090 0.975981 BFGS: 38 15:54:57 -77.352117 0.529640 BFGS: 39 15:54:57 -77.385229 0.442642 BFGS: 40 15:54:57 -77.423397 0.419146 BFGS: 41 15:54:57 -77.466654 0.672646 BFGS: 42 15:54:57 -77.503683 0.713856 BFGS: 43 15:54:57 -77.543214 0.511509 BFGS: 44 15:54:57 -77.569619 0.354005 BFGS: 45 15:54:57 -77.582259 0.360668 BFGS: 46 15:54:57 -77.605282 0.423911 BFGS: 47 15:54:57 -77.623414 0.371821 BFGS: 48 15:54:57 -77.636657 0.256997 BFGS: 49 15:54:57 -77.643062 0.201700 BFGS: 50 15:54:57 -77.645493 0.129162 BFGS: 51 15:54:58 -77.647266 0.117237 BFGS: 52 15:54:58 -77.648380 0.088526 BFGS: 53 15:54:58 -77.649304 0.066698 BFGS: 54 15:54:58 -77.650288 0.057453 BFGS: 55 15:54:58 -77.651198 0.051103 BFGS: 56 15:54:58 -77.651718 0.040635 BFGS: 57 15:54:58 -77.651952 0.028385 BFGS: 58 15:54:58 -77.652093 0.024545 BFGS: 59 15:54:58 -77.652197 0.018849 BFGS: 60 15:54:58 -77.652246 0.013975 BFGS: 61 15:54:58 -77.652262 0.013565 BFGS: 62 15:54:58 -77.652273 0.014472 BFGS: 63 15:54:58 -77.652291 0.015448 BFGS: 64 15:54:59 -77.652313 0.013723 BFGS: 65 15:54:59 -77.652328 0.009400 BFGS: 66 15:54:59 -77.652333 0.008678 BFGS: 67 15:54:59 -77.652334 0.008179 BFGS: 68 15:54:59 -77.652335 0.007748 BFGS: 69 15:54:59 -77.652335 0.007508 BFGS: 70 15:54:59 -77.652336 0.007556 BFGS: 71 15:54:59 -77.652337 0.007773 BFGS: 72 15:54:59 -77.652337 0.008001 BFGS: 73 15:54:59 -77.652338 0.008175 BFGS: 74 15:54:59 -77.652338 0.008380 BFGS: 75 15:54:59 -77.652338 0.008582 BFGS: 76 15:54:59 -77.652338 0.008865 BFGS: 77 15:54:59 -77.652338 0.009115 BFGS: 78 15:54:59 -77.652338 0.009375 BFGS: 79 15:54:59 -77.652338 0.009648 BFGS: 80 15:54:59 -77.652339 0.010007 BFGS: 81 15:54:59 -77.652340 0.010457 BFGS: 82 15:54:59 -77.652343 0.010878 BFGS: 83 15:54:59 -77.652349 0.010677 BFGS: 84 15:54:59 -77.652359 0.008599 BFGS: 85 15:54:59 -77.652367 0.004433 BFGS: 86 15:54:59 -77.652370 0.001098 BFGS: 87 15:55:00 -77.652370 0.000148 BFGS: 88 15:55:00 -77.652370 0.000020 BFGS: 89 15:55:00 -77.652370 0.000002 BFGS: 90 15:55:00 -77.652370 0.000000 BFGS: 91 15:55:00 -77.652370 0.000000 BFGS: 92 15:55:00 -77.652370 0.000000 BFGS: 93 15:55:00 -77.652370 0.000000 Minimization converged after 93 steps. Maximum force component: 6.231208243834275e-09 eV/Angstrom Maximum stress component: 1.9803919340851795e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.94757498 0.69861847 0.43683235] [0.05242502 0.19861847 0.06316765] [0.05242502 0.30138153 0.56316765] [0.94757498 0.80138153 0.93683235] [0.5170083 0.21600418 0.50490559] [0.4829917 0.71600418 0.99509441] [0.4829917 0.78399582 0.49509441] [0.5170083 0.28399582 0.00490559] [0.71911552 0.98282135 0.21835909] [0.28088448 0.48282135 0.28164091] [0.28088448 0.01717865 0.78164091] [0.71911552 0.51717865 0.71835909]] cellpar = Cell([[4.8099181177709065, -4.308112830004307e-18, 0.10919225781772181], [-4.5317128135380134e-18, 4.6286725250656024, 7.995285464198338e-18], [0.9361433093158771, 7.509066417887134e-18, 4.486761116098515]]) forces = [[-7.82396433e-10 -2.12410878e-09 1.76822268e-09] [ 7.82396433e-10 -2.12410878e-09 -1.76822268e-09] [ 7.82396433e-10 2.12410878e-09 -1.76822268e-09] [-7.82396433e-10 2.12410878e-09 1.76822268e-09] [-3.38004013e-09 -6.23120824e-09 3.08142657e-10] [ 3.38004013e-09 -6.23120824e-09 -3.08142657e-10] [ 3.38004013e-09 6.23120824e-09 -3.08142657e-10] [-3.38004013e-09 6.23120824e-09 3.08142657e-10] [ 2.59308046e-10 1.37822834e-09 -9.80062834e-10] [-2.59308046e-10 1.37822834e-09 9.80062834e-10] [-2.59308046e-10 -1.37822834e-09 9.80062834e-10] [ 2.59308046e-10 -1.37822834e-09 -9.80062834e-10]] stress = [-1.43629376e-11 1.98039193e-10 -7.21948526e-11 1.68917348e-29 6.19022105e-12 -1.90062033e-28] energy per atom = -6.471030861334328 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0