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 23:22:06 -40.829433 2.453734 BFGS: 1 23:22:06 -41.607159 2.382752 BFGS: 2 23:22:06 -42.511629 2.257710 BFGS: 3 23:22:06 -43.224429 2.100221 BFGS: 4 23:22:06 -43.831389 2.149055 BFGS: 5 23:22:07 -44.349533 2.188356 BFGS: 6 23:22:07 -44.780162 2.210146 BFGS: 7 23:22:07 -45.160227 2.279172 BFGS: 8 23:22:07 -45.509675 2.304148 BFGS: 9 23:22:07 -45.827769 2.237819 BFGS: 10 23:22:07 -46.107149 2.060342 BFGS: 11 23:22:07 -46.357728 1.863268 BFGS: 12 23:22:07 -46.587288 1.646345 BFGS: 13 23:22:07 -46.797597 1.403555 BFGS: 14 23:22:07 -46.990741 1.150072 BFGS: 15 23:22:07 -47.168356 1.010443 BFGS: 16 23:22:07 -47.335908 0.960115 BFGS: 17 23:22:07 -47.501298 1.153149 BFGS: 18 23:22:08 -47.676910 1.294366 BFGS: 19 23:22:08 -47.865425 1.363393 BFGS: 20 23:22:08 -48.041771 1.336037 BFGS: 21 23:22:08 -48.181525 1.177753 BFGS: 22 23:22:08 -48.296357 0.952542 BFGS: 23 23:22:08 -48.411569 0.698435 BFGS: 24 23:22:08 -48.500926 0.813347 BFGS: 25 23:22:08 -48.581212 0.994219 BFGS: 26 23:22:08 -48.661751 1.167304 BFGS: 27 23:22:08 -48.749931 1.326748 BFGS: 28 23:22:09 -48.832413 1.482951 BFGS: 29 23:22:09 -48.917407 1.692668 BFGS: 30 23:22:09 -49.021490 1.841078 BFGS: 31 23:22:09 -49.144651 1.939686 BFGS: 32 23:22:09 -49.283949 1.993399 BFGS: 33 23:22:09 -49.437911 2.003998 BFGS: 34 23:22:09 -49.607200 1.970539 BFGS: 35 23:22:09 -49.794430 1.867232 BFGS: 36 23:22:09 -50.010439 1.794382 BFGS: 37 23:22:10 -50.263799 1.722323 BFGS: 38 23:22:10 -50.563764 1.556462 BFGS: 39 23:22:10 -50.976400 1.460493 BFGS: 40 23:22:10 -51.383344 1.651252 BFGS: 41 23:22:10 -51.819067 1.800569 BFGS: 42 23:22:10 -52.279326 1.917271 BFGS: 43 23:22:10 -52.758920 1.991712 BFGS: 44 23:22:10 -53.220245 1.983729 BFGS: 45 23:22:10 -53.676180 1.937116 BFGS: 46 23:22:10 -54.108352 1.879796 BFGS: 47 23:22:11 -54.513949 1.740735 BFGS: 48 23:22:11 -54.883954 1.458002 BFGS: 49 23:22:11 -55.196186 1.100705 BFGS: 50 23:22:11 -55.440227 0.909665 BFGS: 51 23:22:11 -55.606867 0.811044 BFGS: 52 23:22:11 -55.697132 0.679207 BFGS: 53 23:22:11 -55.759526 0.516242 BFGS: 54 23:22:11 -55.838337 0.385146 BFGS: 55 23:22:11 -55.869437 0.290916 BFGS: 56 23:22:12 -55.879411 0.224480 BFGS: 57 23:22:12 -55.885517 0.177504 BFGS: 58 23:22:12 -55.888242 0.161738 BFGS: 59 23:22:12 -55.889732 0.154737 BFGS: 60 23:22:12 -55.890507 0.145265 BFGS: 61 23:22:12 -55.891023 0.129075 BFGS: 62 23:22:12 -55.891367 0.111121 BFGS: 63 23:22:12 -55.891776 0.083392 BFGS: 64 23:22:13 -55.892070 0.070864 BFGS: 65 23:22:13 -55.892332 0.061151 BFGS: 66 23:22:13 -55.892479 0.058684 BFGS: 67 23:22:13 -55.892570 0.066348 BFGS: 68 23:22:13 -55.892625 0.072542 BFGS: 69 23:22:13 -55.892676 0.076426 BFGS: 70 23:22:13 -55.892735 0.077056 BFGS: 71 23:22:13 -55.892801 0.073316 BFGS: 72 23:22:13 -55.892851 0.066801 BFGS: 73 23:22:14 -55.892878 0.061799 BFGS: 74 23:22:14 -55.892894 0.059349 BFGS: 75 23:22:14 -55.892909 0.058375 BFGS: 76 23:22:14 -55.892922 0.058744 BFGS: 77 23:22:14 -55.892932 0.059870 BFGS: 78 23:22:14 -55.892938 0.060794 BFGS: 79 23:22:14 -55.892943 0.061235 BFGS: 80 23:22:14 -55.892949 0.061073 BFGS: 81 23:22:14 -55.892955 0.060209 BFGS: 82 23:22:15 -55.892961 0.058879 BFGS: 83 23:22:15 -55.892967 0.057436 BFGS: 84 23:22:15 -55.892973 0.056070 BFGS: 85 23:22:15 -55.892980 0.055127 BFGS: 86 23:22:15 -55.892986 0.054927 BFGS: 87 23:22:15 -55.892990 0.055202 BFGS: 88 23:22:15 -55.892996 0.055640 BFGS: 89 23:22:15 -55.893009 0.056162 BFGS: 90 23:22:15 -55.893035 0.056462 BFGS: 91 23:22:16 -55.893084 0.055764 BFGS: 92 23:22:16 -55.893152 0.053105 BFGS: 93 23:22:16 -55.893222 0.048601 BFGS: 94 23:22:16 -55.893288 0.043303 BFGS: 95 23:22:16 -55.893375 0.036478 BFGS: 96 23:22:16 -55.893524 0.025574 BFGS: 97 23:22:16 -55.893730 0.024478 BFGS: 98 23:22:17 -55.893889 0.016707 BFGS: 99 23:22:17 -55.893939 0.005242 BFGS: 100 23:22:17 -55.893945 0.000596 BFGS: 101 23:22:17 -55.893945 0.000055 BFGS: 102 23:22:17 -55.893945 0.000012 BFGS: 103 23:22:17 -55.893945 0.000002 BFGS: 104 23:22:17 -55.893945 0.000001 BFGS: 105 23:22:17 -55.893945 0.000000 BFGS: 106 23:22:18 -55.893945 0.000000 BFGS: 107 23:22:18 -55.893945 0.000000 Minimization converged after 107 steps. Maximum force component: 5.179045055661581e-09 eV/Angstrom Maximum stress component: 2.0642882740906445e-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([[4.972677755893057, 5.432962313806469e-18, 0.18293057510742408], [6.6139557717085655e-18, 4.175492977548071, 1.7140568210013832e-17], [1.1995193319801976, 1.7850297766275128e-17, 4.937654340404386]]) forces = [[ 2.37075927e-11 1.26294414e-09 1.58825082e-09] [-2.37075927e-11 1.26294414e-09 -1.58825082e-09] [-2.37075927e-11 -1.26294414e-09 -1.58825082e-09] [ 2.37075927e-11 -1.26294414e-09 1.58825082e-09] [-3.14261779e-09 4.58078446e-09 4.92526681e-10] [ 3.14261779e-09 4.58078446e-09 -4.92526681e-10] [ 3.14261779e-09 -4.58078446e-09 -4.92526681e-10] [-3.14261779e-09 -4.58078446e-09 4.92526681e-10] [-4.65883609e-10 -5.54224975e-10 -5.17904506e-09] [ 4.65883609e-10 -5.54224975e-10 5.17904506e-09] [ 4.65883609e-10 5.54224975e-10 5.17904506e-09] [-4.65883609e-10 5.54224975e-10 -5.17904506e-09]] stress = [ 2.06428827e-10 1.96901582e-10 2.02481039e-10 4.76928748e-29 -7.73649744e-11 -9.37821805e-29] energy per atom = -4.65782873608484 =============================================== 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.