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_001 ==== 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 09:40:08 7.050854 4.668102 BFGS: 1 09:40:08 5.707742 2.934045 BFGS: 2 09:40:08 4.498666 4.160531 BFGS: 3 09:40:08 3.098853 4.190085 BFGS: 4 09:40:08 1.705114 4.150158 BFGS: 5 09:40:08 0.332285 4.106288 BFGS: 6 09:40:08 -1.281773 7.198185 BFGS: 7 09:40:08 -3.445020 4.075821 BFGS: 8 09:40:08 -5.114308 6.402592 BFGS: 9 09:40:08 -7.261742 6.325755 BFGS: 10 09:40:08 -9.232099 6.227291 BFGS: 11 09:40:08 -11.061115 6.114022 BFGS: 12 09:40:08 -12.784782 6.003173 BFGS: 13 09:40:08 -14.429024 5.884555 BFGS: 14 09:40:08 -16.012466 5.759372 BFGS: 15 09:40:08 -17.550567 5.628532 BFGS: 16 09:40:08 -19.056689 5.492697 BFGS: 17 09:40:08 -20.542551 5.352326 BFGS: 18 09:40:08 -22.017845 5.211187 BFGS: 19 09:40:08 -23.494168 5.077636 BFGS: 20 09:40:08 -24.981944 4.941878 BFGS: 21 09:40:08 -26.491693 4.803904 BFGS: 22 09:40:08 -28.034206 4.663537 BFGS: 23 09:40:08 -29.617723 4.520287 BFGS: 24 09:40:08 -31.302176 4.375910 BFGS: 25 09:40:08 -33.135584 4.230281 BFGS: 26 09:40:08 -35.000693 4.095792 BFGS: 27 09:40:08 -36.836471 3.977018 BFGS: 28 09:40:08 -38.645497 3.981750 BFGS: 29 09:40:08 -40.441420 3.975836 BFGS: 30 09:40:08 -42.208268 3.837196 BFGS: 31 09:40:08 -41.527174 3.813860 BFGS: 32 09:40:08 -42.133058 3.643022 BFGS: 33 09:40:08 -42.750032 4.271184 BFGS: 34 09:40:08 -43.157914 4.232016 BFGS: 35 09:40:08 -43.467123 3.629356 BFGS: 36 09:40:08 -43.758562 3.897037 BFGS: 37 09:40:08 -44.027170 3.969709 BFGS: 38 09:40:08 -44.278552 3.949092 BFGS: 39 09:40:08 -44.452121 3.834982 BFGS: 40 09:40:08 -44.625559 3.885564 BFGS: 41 09:40:08 -44.794802 3.607660 BFGS: 42 09:40:08 -44.955635 3.639401 BFGS: 43 09:40:08 -45.108877 3.664959 BFGS: 44 09:40:08 -45.254985 3.690543 BFGS: 45 09:40:08 -45.394290 3.717429 BFGS: 46 09:40:08 -45.527115 3.745467 BFGS: 47 09:40:08 -45.650003 3.827284 BFGS: 48 09:40:08 -45.755481 3.999558 BFGS: 49 09:40:08 -45.852482 4.217363 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 ===============================================