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: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== 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 15:55:25 -40.829433 2.453734 BFGS: 1 15:55:25 -41.607159 2.382752 BFGS: 2 15:55:25 -42.511629 2.257710 BFGS: 3 15:55:25 -43.224429 2.100221 BFGS: 4 15:55:25 -43.831389 2.149055 BFGS: 5 15:55:25 -44.349533 2.188356 BFGS: 6 15:55:26 -44.780162 2.210146 BFGS: 7 15:55:26 -45.160227 2.279172 BFGS: 8 15:55:26 -45.509675 2.304148 BFGS: 9 15:55:26 -45.827769 2.237819 BFGS: 10 15:55:26 -46.107149 2.060342 BFGS: 11 15:55:26 -46.357728 1.863268 BFGS: 12 15:55:26 -46.587288 1.646345 BFGS: 13 15:55:26 -46.797597 1.403555 BFGS: 14 15:55:26 -46.990741 1.150072 BFGS: 15 15:55:26 -47.168356 1.010443 BFGS: 16 15:55:26 -47.335908 0.960115 BFGS: 17 15:55:26 -47.501298 1.153149 BFGS: 18 15:55:26 -47.676910 1.294366 BFGS: 19 15:55:26 -47.865425 1.363393 BFGS: 20 15:55:26 -48.041771 1.336037 BFGS: 21 15:55:27 -48.181525 1.177753 BFGS: 22 15:55:27 -48.296357 0.952542 BFGS: 23 15:55:27 -48.411569 0.698435 BFGS: 24 15:55:27 -48.500926 0.813347 BFGS: 25 15:55:27 -48.581212 0.994219 BFGS: 26 15:55:27 -48.661751 1.167304 BFGS: 27 15:55:27 -48.749931 1.326748 BFGS: 28 15:55:27 -48.832413 1.482951 BFGS: 29 15:55:27 -48.917407 1.692668 BFGS: 30 15:55:27 -49.021490 1.841078 BFGS: 31 15:55:27 -49.144651 1.939686 BFGS: 32 15:55:27 -49.283949 1.993399 BFGS: 33 15:55:27 -49.437911 2.003998 BFGS: 34 15:55:27 -49.607200 1.970539 BFGS: 35 15:55:27 -49.794430 1.867232 BFGS: 36 15:55:27 -50.010439 1.794382 BFGS: 37 15:55:27 -50.263799 1.722323 BFGS: 38 15:55:27 -50.563764 1.556462 BFGS: 39 15:55:27 -50.976400 1.460493 BFGS: 40 15:55:28 -51.383344 1.651252 BFGS: 41 15:55:28 -51.819067 1.800569 BFGS: 42 15:55:28 -52.279326 1.917271 BFGS: 43 15:55:28 -52.758920 1.991712 BFGS: 44 15:55:28 -53.220245 1.983729 BFGS: 45 15:55:28 -53.676180 1.937116 BFGS: 46 15:55:28 -54.108352 1.879796 BFGS: 47 15:55:28 -54.513949 1.740735 BFGS: 48 15:55:28 -54.883954 1.458002 BFGS: 49 15:55:28 -55.196186 1.100705 BFGS: 50 15:55:28 -55.440227 0.909665 BFGS: 51 15:55:28 -55.606867 0.811044 BFGS: 52 15:55:28 -55.697132 0.679207 BFGS: 53 15:55:28 -55.759526 0.516242 BFGS: 54 15:55:28 -55.838337 0.385146 BFGS: 55 15:55:29 -55.869437 0.290916 BFGS: 56 15:55:29 -55.879411 0.224480 BFGS: 57 15:55:29 -55.885517 0.177504 BFGS: 58 15:55:29 -55.888242 0.161738 BFGS: 59 15:55:29 -55.889732 0.154737 BFGS: 60 15:55:29 -55.890507 0.145265 BFGS: 61 15:55:29 -55.891023 0.129075 BFGS: 62 15:55:29 -55.891367 0.111121 BFGS: 63 15:55:29 -55.891776 0.083392 BFGS: 64 15:55:29 -55.892070 0.070864 BFGS: 65 15:55:29 -55.892332 0.061151 BFGS: 66 15:55:29 -55.892479 0.058684 BFGS: 67 15:55:29 -55.892570 0.066348 BFGS: 68 15:55:29 -55.892625 0.072542 BFGS: 69 15:55:29 -55.892676 0.076426 BFGS: 70 15:55:29 -55.892735 0.077056 BFGS: 71 15:55:29 -55.892801 0.073316 BFGS: 72 15:55:29 -55.892851 0.066801 BFGS: 73 15:55:29 -55.892878 0.061799 BFGS: 74 15:55:29 -55.892894 0.059349 BFGS: 75 15:55:29 -55.892909 0.058375 BFGS: 76 15:55:29 -55.892922 0.058744 BFGS: 77 15:55:29 -55.892932 0.059870 BFGS: 78 15:55:29 -55.892938 0.060794 BFGS: 79 15:55:29 -55.892943 0.061235 BFGS: 80 15:55:29 -55.892949 0.061073 BFGS: 81 15:55:29 -55.892955 0.060209 BFGS: 82 15:55:29 -55.892961 0.058879 BFGS: 83 15:55:29 -55.892967 0.057436 BFGS: 84 15:55:29 -55.892973 0.056070 BFGS: 85 15:55:29 -55.892980 0.055127 BFGS: 86 15:55:30 -55.892986 0.054927 BFGS: 87 15:55:30 -55.892990 0.055202 BFGS: 88 15:55:30 -55.892996 0.055640 BFGS: 89 15:55:30 -55.893009 0.056162 BFGS: 90 15:55:30 -55.893035 0.056462 BFGS: 91 15:55:30 -55.893084 0.055764 BFGS: 92 15:55:30 -55.893152 0.053105 BFGS: 93 15:55:30 -55.893222 0.048601 BFGS: 94 15:55:30 -55.893288 0.043303 BFGS: 95 15:55:30 -55.893375 0.036478 BFGS: 96 15:55:30 -55.893524 0.025574 BFGS: 97 15:55:30 -55.893730 0.024478 BFGS: 98 15:55:30 -55.893889 0.016707 BFGS: 99 15:55:30 -55.893939 0.005242 BFGS: 100 15:55:30 -55.893945 0.000596 BFGS: 101 15:55:30 -55.893945 0.000055 BFGS: 102 15:55:30 -55.893945 0.000012 BFGS: 103 15:55:30 -55.893945 0.000002 BFGS: 104 15:55:30 -55.893945 0.000001 BFGS: 105 15:55:30 -55.893945 0.000000 BFGS: 106 15:55:30 -55.893945 0.000000 BFGS: 107 15:55:31 -55.893945 0.000000 Minimization converged after 107 steps. Maximum force component: 5.179034468644205e-09 eV/Angstrom Maximum stress component: 2.064217501674418e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.94603547 0.57949996 0.46019133] [0.05396453 0.07949996 0.03980867] [0.05396453 0.42050004 0.53980867] [0.94603547 0.92050004 0.96019133] [0.44603547 0.07949996 0.46019133] [0.55396453 0.57949996 0.03980867] [0.55396453 0.92050004 0.53980867] [0.44603547 0.42050004 0.96019133] [0.75 0.91400275 0.25 ] [0.25 0.41400275 0.25 ] [0.25 0.08599725 0.75 ] [0.75 0.58599725 0.75 ]] cellpar = Cell([[4.97267775589093, -8.198103066115038e-18, 0.1829305751651273], [-8.585252653012792e-18, 4.175492977548071, -9.76799646331845e-18], [1.1995193319228985, -1.1703816862013959e-17, 4.937654340418303]]) forces = [[ 2.36865267e-11 1.26294080e-09 1.58823695e-09] [-2.36865267e-11 1.26294080e-09 -1.58823695e-09] [-2.36865267e-11 -1.26294080e-09 -1.58823695e-09] [ 2.36865267e-11 -1.26294080e-09 1.58823695e-09] [-3.14262330e-09 4.58078256e-09 4.92521316e-10] [ 3.14262330e-09 4.58078256e-09 -4.92521316e-10] [ 3.14262330e-09 -4.58078256e-09 -4.92521316e-10] [-3.14262330e-09 -4.58078256e-09 4.92521316e-10] [-4.65877312e-10 -5.54226561e-10 -5.17903447e-09] [ 4.65877312e-10 -5.54226561e-10 5.17903447e-09] [ 4.65877312e-10 5.54226561e-10 5.17903447e-09] [-4.65877312e-10 5.54226561e-10 -5.17903447e-09]] stress = [ 2.06421750e-10 1.96898453e-10 2.02473263e-10 -6.19113730e-29 -7.73652804e-11 1.21723846e-28] energy per atom = -4.657828736084839 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_14_2e_e, while relaxed is A2B_mC12_15_f_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.