element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 15:05:02 4.830071 3.631382 BFGS: 1 15:05:02 4.278018 3.471520 BFGS: 2 15:05:02 3.723899 3.293487 BFGS: 3 15:05:02 3.172627 3.108435 BFGS: 4 15:05:02 2.630388 2.919627 BFGS: 5 15:05:02 2.104517 2.725901 BFGS: 6 15:05:02 1.576333 3.656203 BFGS: 7 15:05:02 0.382323 4.810718 BFGS: 8 15:05:02 -0.201269 4.106325 BFGS: 9 15:05:02 -1.147660 4.627866 BFGS: 10 15:05:02 -2.065220 4.243486 BFGS: 11 15:05:02 -2.929710 3.876983 BFGS: 12 15:05:02 -3.746070 3.528416 BFGS: 13 15:05:02 -4.519963 3.198012 BFGS: 14 15:05:02 -5.257904 2.886112 BFGS: 15 15:05:02 -5.967492 2.593211 BFGS: 16 15:05:02 -6.657764 2.320030 BFGS: 17 15:05:02 -7.339755 2.067609 BFGS: 18 15:05:02 -8.027206 1.973483 BFGS: 19 15:05:02 -8.735782 2.029191 BFGS: 20 15:05:02 -9.463676 2.080292 BFGS: 21 15:05:02 -9.267957 2.068823 BFGS: 22 15:05:02 -9.454212 2.082412 BFGS: 23 15:05:02 -9.623323 2.096166 BFGS: 24 15:05:02 -9.760288 2.109545 BFGS: 25 15:05:02 -9.957072 2.128803 BFGS: 26 15:05:02 -10.087027 2.145295 BFGS: 27 15:05:02 -10.207161 2.161836 BFGS: 28 15:05:02 -10.311765 2.178321 BFGS: 29 15:05:02 -10.414345 2.194814 BFGS: 30 15:05:02 -10.505668 2.211331 BFGS: 31 15:05:02 -10.593235 2.227826 BFGS: 32 15:05:02 -10.676758 2.244312 BFGS: 33 15:05:02 -10.757431 2.260786 BFGS: 34 15:05:02 -10.836436 2.277246 BFGS: 35 15:05:02 -10.914773 2.293692 BFGS: 36 15:05:02 -10.991324 2.310196 Minimization stalled after 37 steps. Maximum force component: 1.9775341014524521 eV/Angstrom Maximum stress component: 0.016736492102330757 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.00000194e-01] [4.72597431e-17 2.18432350e-16 4.99999806e-01] [6.66666667e-01 3.33333333e-01 8.33333527e-01] [6.66666667e-01 3.33333333e-01 8.33333140e-01] [3.33333333e-01 6.66666667e-01 1.66666860e-01] [3.33333333e-01 6.66666667e-01 1.66666473e-01]] cellpar = Cell([[4.68198417814944, -1.5456186172119336e-17, 9.972474490911539e-17], [-2.34099208907472, 4.054717238394222, 1.2011548066207355e-16], [5.649911628017427e-17, 1.2753952767958555e-15, 13.713441680369714]]) forces = [[ 8.14740251e-18 1.83917190e-16 1.97753410e+00] [-8.14740251e-18 -1.83917190e-16 -1.97753410e+00] [ 8.14740251e-18 1.83917190e-16 1.97753410e+00] [-8.14740251e-18 -1.83917190e-16 -1.97753410e+00] [ 8.14740251e-18 1.83917190e-16 1.97753410e+00] [-8.14740251e-18 -1.83917190e-16 -1.97753410e+00]] stress = [-1.44365105e-02 -1.44365105e-02 -1.67364921e-02 1.26701364e-18 1.46716126e-19 2.43837797e-18] energy per atom = -1.8318872506343225 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 15:05:03 7.706900 4.363908 BFGS: 1 15:05:03 7.158148 4.299893 BFGS: 2 15:05:03 6.605802 4.216629 BFGS: 3 15:05:03 6.052447 4.115980 BFGS: 4 15:05:03 5.500565 4.001411 BFGS: 5 15:05:03 4.952971 3.872448 BFGS: 6 15:05:03 4.412823 3.728629 BFGS: 7 15:05:03 3.883623 3.569569 BFGS: 8 15:05:03 3.369213 3.394950 BFGS: 9 15:05:03 2.873737 3.204574 BFGS: 10 15:05:03 2.401278 3.006886 BFGS: 11 15:05:03 1.954502 2.812404 BFGS: 12 15:05:03 1.461199 4.872917 BFGS: 13 15:05:03 0.362742 4.779320 BFGS: 14 15:05:03 -0.116421 3.852048 BFGS: 15 15:05:03 -0.918431 4.944936 BFGS: 16 15:05:03 -1.743394 4.578858 BFGS: 17 15:05:03 -2.522762 4.227412 BFGS: 18 15:05:03 -3.259926 3.890698 BFGS: 19 15:05:03 -3.958446 3.568861 BFGS: 20 15:05:03 -4.622084 3.262105 BFGS: 21 15:05:03 -5.254865 2.970702 BFGS: 22 15:05:03 -5.861157 2.695011 BFGS: 23 15:05:03 -6.445788 2.435497 BFGS: 24 15:05:03 -7.014198 2.192760 BFGS: 25 15:05:03 -7.572645 1.977489 BFGS: 26 15:05:03 -8.128428 2.014719 BFGS: 27 15:05:03 -8.687976 2.058187 BFGS: 28 15:05:03 -9.252247 2.096684 BFGS: 29 15:05:03 -9.425800 2.105772 BFGS: 30 15:05:03 -9.565260 2.117054 BFGS: 31 15:05:03 -9.026674 2.098609 BFGS: 32 15:05:03 -9.415034 2.118509 BFGS: 33 15:05:03 -9.422349 2.116007 BFGS: 34 15:05:03 -9.695099 2.135787 BFGS: 35 15:05:03 -9.357157 2.138136 BFGS: 36 15:05:03 -9.692064 2.151685 BFGS: 37 15:05:03 -9.609163 2.151618 BFGS: 38 15:05:03 -9.891395 2.169292 BFGS: 39 15:05:03 -9.809432 2.184457 BFGS: 40 15:05:03 -10.064293 2.195921 BFGS: 41 15:05:03 -10.019083 2.210529 BFGS: 42 15:05:03 -10.217491 2.227577 BFGS: 43 15:05:03 -10.411862 2.243103 BFGS: 44 15:05:03 -10.489618 2.259749 BFGS: 45 15:05:03 -10.565115 2.276324 BFGS: 46 15:05:03 -10.636832 2.292856 BFGS: 47 15:05:03 -10.704904 2.309324 BFGS: 48 15:05:03 -10.769452 2.325702 BFGS: 49 15:05:03 -10.830582 2.341959 BFGS: 50 15:05:03 -10.882901 2.358552 BFGS: 51 15:05:03 -10.933014 2.374979 BFGS: 52 15:05:03 -10.979270 2.391359 BFGS: 53 15:05:03 -11.020663 2.407812 BFGS: 54 15:05:03 -11.057807 2.424262 BFGS: 55 15:05:03 -11.090540 2.440737 BFGS: 56 15:05:03 -11.118638 2.457216 BFGS: 57 15:05:03 -11.143739 2.473662 Minimization stalled after 58 steps. Maximum force component: 1.9775017909495358 eV/Angstrom Maximum stress component: 0.011159144117337923 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 4.99999665e-01] [0.00000000e+00 7.44511949e-17 5.00000335e-01] [6.66666667e-01 3.33333333e-01 8.33332998e-01] [6.66666667e-01 3.33333333e-01 8.33333668e-01] [3.33333333e-01 6.66666667e-01 1.66666332e-01] [3.33333333e-01 6.66666667e-01 1.66667002e-01]] cellpar = Cell([[4.685969239626928, 2.090899093972689e-18, 1.8380592949498973e-16], [-2.342984619813464, 4.058168402869367, 2.5563145621883675e-16], [5.4114314323648236e-17, 1.4991891143400435e-15, 14.561172131925433]]) forces = [[ 7.34907551e-18 2.03599623e-16 1.97750179e+00] [-7.34907551e-18 -2.03599623e-16 -1.97750179e+00] [ 7.34907551e-18 2.03599623e-16 1.97750179e+00] [-7.34907551e-18 -2.03599623e-16 -1.97750179e+00] [ 7.34907551e-18 2.03599623e-16 1.97750179e+00] [-7.34907551e-18 -2.03599623e-16 -1.97750179e+00]] stress = [-1.11591441e-02 -1.11591441e-02 2.09074378e-07 1.14892529e-18 4.14699618e-20 -2.44125028e-18] energy per atom = -1.8572898025218134 ===============================================