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 16:30:37 -68.426596 3.9168 BFGS: 1 16:30:37 -69.356045 3.9383 BFGS: 2 16:30:37 -70.204581 3.3821 BFGS: 3 16:30:38 -70.834750 3.3662 BFGS: 4 16:30:38 -71.403286 3.2931 BFGS: 5 16:30:38 -71.895609 3.0923 BFGS: 6 16:30:38 -72.318281 2.8144 BFGS: 7 16:30:38 -72.685164 2.5198 BFGS: 8 16:30:38 -73.004324 2.1861 BFGS: 9 16:30:38 -73.285769 1.8158 BFGS: 10 16:30:38 -73.539269 1.7707 BFGS: 11 16:30:38 -73.777109 1.7862 BFGS: 12 16:30:38 -74.007298 1.7749 BFGS: 13 16:30:38 -74.232600 1.7309 BFGS: 14 16:30:38 -74.459842 1.7801 BFGS: 15 16:30:38 -74.696059 1.8051 BFGS: 16 16:30:38 -74.919235 1.7714 BFGS: 17 16:30:38 -75.112392 1.6260 BFGS: 18 16:30:38 -75.261452 1.3877 BFGS: 19 16:30:38 -75.384866 1.4904 BFGS: 20 16:30:38 -75.510045 1.5752 BFGS: 21 16:30:38 -75.666561 1.5391 BFGS: 22 16:30:38 -75.820410 1.4413 BFGS: 23 16:30:38 -75.947632 1.4770 BFGS: 24 16:30:38 -76.054982 1.6364 BFGS: 25 16:30:38 -76.155859 1.7160 BFGS: 26 16:30:38 -76.252903 1.7265 BFGS: 27 16:30:38 -76.345445 1.7006 BFGS: 28 16:30:38 -76.440591 1.6233 BFGS: 29 16:30:38 -76.546495 1.4912 BFGS: 30 16:30:38 -76.650485 1.3359 BFGS: 31 16:30:38 -76.748108 1.1841 BFGS: 32 16:30:38 -76.842720 1.0159 BFGS: 33 16:30:38 -76.936281 0.8338 BFGS: 34 16:30:38 -77.024841 0.7256 BFGS: 35 16:30:39 -77.108516 0.8207 BFGS: 36 16:30:39 -77.202307 1.0153 BFGS: 37 16:30:39 -77.299090 0.9760 BFGS: 38 16:30:39 -77.352117 0.5296 BFGS: 39 16:30:39 -77.385229 0.4426 BFGS: 40 16:30:39 -77.423397 0.4191 BFGS: 41 16:30:39 -77.466654 0.6726 BFGS: 42 16:30:39 -77.503683 0.7139 BFGS: 43 16:30:39 -77.543214 0.5115 BFGS: 44 16:30:39 -77.569619 0.3540 BFGS: 45 16:30:39 -77.582259 0.3607 BFGS: 46 16:30:39 -77.605282 0.4239 BFGS: 47 16:30:39 -77.623414 0.3718 BFGS: 48 16:30:39 -77.636657 0.2570 BFGS: 49 16:30:39 -77.643062 0.2017 BFGS: 50 16:30:39 -77.645493 0.1292 BFGS: 51 16:30:39 -77.647266 0.1172 BFGS: 52 16:30:39 -77.648380 0.0885 BFGS: 53 16:30:39 -77.649304 0.0667 BFGS: 54 16:30:39 -77.650288 0.0575 BFGS: 55 16:30:39 -77.651198 0.0511 BFGS: 56 16:30:39 -77.651718 0.0406 BFGS: 57 16:30:39 -77.651952 0.0284 BFGS: 58 16:30:39 -77.652093 0.0245 BFGS: 59 16:30:39 -77.652197 0.0188 BFGS: 60 16:30:39 -77.652246 0.0140 BFGS: 61 16:30:39 -77.652262 0.0136 BFGS: 62 16:30:39 -77.652273 0.0145 BFGS: 63 16:30:39 -77.652291 0.0154 BFGS: 64 16:30:39 -77.652313 0.0137 BFGS: 65 16:30:39 -77.652328 0.0094 BFGS: 66 16:30:39 -77.652333 0.0087 BFGS: 67 16:30:39 -77.652334 0.0082 BFGS: 68 16:30:39 -77.652335 0.0077 BFGS: 69 16:30:39 -77.652335 0.0075 BFGS: 70 16:30:39 -77.652336 0.0076 BFGS: 71 16:30:39 -77.652337 0.0078 BFGS: 72 16:30:40 -77.652337 0.0080 BFGS: 73 16:30:40 -77.652338 0.0082 BFGS: 74 16:30:40 -77.652338 0.0084 BFGS: 75 16:30:40 -77.652338 0.0086 BFGS: 76 16:30:40 -77.652338 0.0089 BFGS: 77 16:30:40 -77.652338 0.0091 BFGS: 78 16:30:40 -77.652338 0.0094 BFGS: 79 16:30:40 -77.652338 0.0096 BFGS: 80 16:30:40 -77.652339 0.0100 BFGS: 81 16:30:40 -77.652340 0.0105 BFGS: 82 16:30:40 -77.652343 0.0109 BFGS: 83 16:30:40 -77.652349 0.0107 BFGS: 84 16:30:40 -77.652359 0.0086 BFGS: 85 16:30:40 -77.652367 0.0044 BFGS: 86 16:30:40 -77.652370 0.0011 BFGS: 87 16:30:40 -77.652370 0.0001 BFGS: 88 16:30:40 -77.652370 0.0000 BFGS: 89 16:30:40 -77.652370 0.0000 BFGS: 90 16:30:40 -77.652370 0.0000 BFGS: 91 16:30:40 -77.652370 0.0000 BFGS: 92 16:30:40 -77.652370 0.0000 BFGS: 93 16:30:40 -77.652370 0.0000 Minimization converged after 93 steps. Maximum force component: 6.231241939103072e-09 eV/Angstrom Maximum stress component: 1.9803937040895086e-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([[4.8099181177709704, -1.3209692825099094e-18, 0.10919225781488838], [-1.0705505027019986e-18, 4.6286725250656024, -6.275941764715923e-18], [0.9361433093185183, -7.846272577640743e-18, 4.486761116097964]]) forces = [[-7.82346813e-10 -2.12412432e-09 1.76821429e-09] [ 7.82346813e-10 -2.12412432e-09 -1.76821429e-09] [ 7.82346813e-10 2.12412432e-09 -1.76821429e-09] [-7.82346813e-10 2.12412432e-09 1.76821429e-09] [-3.38001841e-09 -6.23124194e-09 3.08137286e-10] [ 3.38001841e-09 -6.23124194e-09 -3.08137286e-10] [ 3.38001841e-09 6.23124194e-09 -3.08137286e-10] [-3.38001841e-09 6.23124194e-09 3.08137286e-10] [ 2.59324531e-10 1.37824409e-09 -9.80066082e-10] [-2.59324531e-10 1.37824409e-09 9.80066082e-10] [-2.59324531e-10 -1.37824409e-09 9.80066082e-10] [ 2.59324531e-10 -1.37824409e-09 -9.80066082e-10]] stress = [-1.43659908e-11 1.98039370e-10 -7.21967088e-11 4.39775642e-26 6.19040667e-12 -4.49000986e-29] energy per atom = -6.47103086133433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0