element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 16:27:00 7.050854 4.6681 BFGS: 1 16:27:00 5.707742 2.9340 BFGS: 2 16:27:00 4.498666 4.1605 BFGS: 3 16:27:00 3.098853 4.1901 BFGS: 4 16:27:00 1.705114 4.1502 BFGS: 5 16:27:00 0.332285 4.1063 BFGS: 6 16:27:00 -1.281773 7.1982 BFGS: 7 16:27:00 -3.445020 4.0758 BFGS: 8 16:27:00 -5.114308 6.4026 BFGS: 9 16:27:00 -7.261742 6.3258 BFGS: 10 16:27:00 -9.232099 6.2273 BFGS: 11 16:27:00 -11.061115 6.1140 BFGS: 12 16:27:00 -12.784782 6.0032 BFGS: 13 16:27:00 -14.429024 5.8846 BFGS: 14 16:27:00 -16.012466 5.7594 BFGS: 15 16:27:00 -17.550567 5.6285 BFGS: 16 16:27:00 -19.056689 5.4927 BFGS: 17 16:27:00 -20.542551 5.3523 BFGS: 18 16:27:00 -22.017845 5.2112 BFGS: 19 16:27:00 -23.494168 5.0776 BFGS: 20 16:27:00 -24.981944 4.9419 BFGS: 21 16:27:00 -26.491693 4.8039 BFGS: 22 16:27:00 -28.034206 4.6635 BFGS: 23 16:27:01 -29.617723 4.5203 BFGS: 24 16:27:01 -31.302176 4.3759 BFGS: 25 16:27:01 -33.135584 4.2303 BFGS: 26 16:27:01 -35.000693 4.0958 BFGS: 27 16:27:01 -36.836471 3.9770 BFGS: 28 16:27:01 -38.645497 3.9817 BFGS: 29 16:27:01 -40.441420 3.9758 BFGS: 30 16:27:01 -42.208268 3.8372 BFGS: 31 16:27:01 -41.527174 3.8139 BFGS: 32 16:27:01 -42.133058 3.6430 BFGS: 33 16:27:01 -42.750032 4.2712 BFGS: 34 16:27:01 -43.157914 4.2320 BFGS: 35 16:27:01 -43.467123 3.6294 BFGS: 36 16:27:01 -43.758562 3.8970 BFGS: 37 16:27:01 -44.027170 3.9697 BFGS: 38 16:27:01 -44.278552 3.9491 BFGS: 39 16:27:01 -44.452121 3.8350 BFGS: 40 16:27:01 -44.625559 3.8856 BFGS: 41 16:27:01 -44.794802 3.6077 BFGS: 42 16:27:01 -44.955635 3.6394 BFGS: 43 16:27:01 -45.108877 3.6650 BFGS: 44 16:27:01 -45.254985 3.6905 BFGS: 45 16:27:01 -45.394290 3.7174 BFGS: 46 16:27:01 -45.527115 3.7455 BFGS: 47 16:27:01 -45.650003 3.8273 BFGS: 48 16:27:01 -45.755481 3.9996 BFGS: 49 16:27:01 -45.852482 4.2174 Minimization stalled after 50 steps. Maximum force component: 3.669662285697998 eV/Angstrom Maximum stress component: 0.038005199928798895 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 8.88424261e-01 2.50000000e-01] [0.00000000e+00 1.11575739e-01 7.50000000e-01] [5.00000000e-01 3.88424261e-01 2.50000000e-01] [5.00000000e-01 6.11575739e-01 7.50000000e-01] [5.00000324e-01 3.88479333e-01 2.50000000e-01] [4.99999676e-01 6.11520667e-01 7.50000000e-01] [4.99999676e-01 3.88479333e-01 2.50000000e-01] [5.00000324e-01 6.11520667e-01 7.50000000e-01] [3.24119464e-07 8.88479333e-01 2.50000000e-01] [9.99999676e-01 1.11520667e-01 7.50000000e-01] [9.99999676e-01 8.88479333e-01 2.50000000e-01] [3.24119464e-07 1.11520667e-01 7.50000000e-01]] cellpar = Cell([[9.69413723964906, -2.3535753842174965e-36, 0.0], [9.735889158998908e-36, 4.371766210202194, 0.0], [0.0, 0.0, 8.459900852750886]]) forces = [[ 8.17230921e-36 3.66966229e+00 -5.21381644e-32] [-8.17230921e-36 -3.66966229e+00 5.21381644e-32] [ 3.82367111e-30 3.66966229e+00 -5.21381644e-32] [-5.73550258e-30 -3.66966229e+00 5.21381644e-32] [-2.64404433e+00 -1.91634607e+00 -5.21381644e-32] [ 2.64404433e+00 1.91634607e+00 5.21381644e-32] [ 2.64404433e+00 -1.91634607e+00 1.04276329e-31] [-2.64404433e+00 1.91634607e+00 -1.04276329e-31] [-2.64404433e+00 -1.91634607e+00 0.00000000e+00] [ 2.64404433e+00 1.91634607e+00 0.00000000e+00] [ 2.64404433e+00 -1.91634607e+00 -1.56414493e-31] [-2.64404433e+00 1.91634607e+00 1.56414493e-31]] stress = [-2.37743065e-02 -3.80051999e-02 -3.75278410e-02 0.00000000e+00 0.00000000e+00 3.63907515e-35] energy per atom = -3.821040133690054 ===============================================