element(s): ['O', 'Ti'] AFLOW prototype label: A2B_tI24_141_h_c Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0231', '1.4227889', '0.53191384', '0.23345488'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0.28191384 0.35845488] [0. 0.25 0.125 ]] spacegroup = 141 cell = [[6.0231, 0, 0], [0, 6.0231, 0], [0, 0, 8.5696]] ========================================= Step Time Energy fmax BFGS: 0 18:44:08 -132.073211 5.2333 BFGS: 1 18:44:08 -135.896033 5.1191 BFGS: 2 18:44:08 -138.658702 4.9664 BFGS: 3 18:44:08 -140.798819 4.7638 BFGS: 4 18:44:08 -142.611623 4.7411 BFGS: 5 18:44:08 -144.127342 4.7019 BFGS: 6 18:44:08 -145.390500 4.6192 BFGS: 7 18:44:08 -146.462811 4.5021 BFGS: 8 18:44:08 -147.385516 4.3583 BFGS: 9 18:44:08 -148.188968 4.1942 BFGS: 10 18:44:08 -148.896070 4.0142 BFGS: 11 18:44:08 -149.524667 3.8226 BFGS: 12 18:44:08 -150.088263 3.6219 BFGS: 13 18:44:08 -150.596852 3.4140 BFGS: 14 18:44:08 -151.058206 3.2001 BFGS: 15 18:44:08 -151.478040 2.9824 BFGS: 16 18:44:08 -151.860463 2.7631 BFGS: 17 18:44:08 -152.208477 2.5428 BFGS: 18 18:44:08 -152.524414 2.3232 BFGS: 19 18:44:08 -152.809938 2.1052 BFGS: 20 18:44:08 -153.066275 1.8897 BFGS: 21 18:44:08 -153.294445 1.6777 BFGS: 22 18:44:08 -153.495242 1.4696 BFGS: 23 18:44:08 -153.669725 1.2655 BFGS: 24 18:44:08 -153.822034 1.0896 BFGS: 25 18:44:08 -153.954755 0.9301 BFGS: 26 18:44:08 -154.068531 0.7756 BFGS: 27 18:44:08 -154.164011 0.6257 BFGS: 28 18:44:08 -154.241729 0.4801 BFGS: 29 18:44:08 -154.302141 0.3388 BFGS: 30 18:44:08 -154.345663 0.2497 BFGS: 31 18:44:09 -154.372766 0.2038 BFGS: 32 18:44:09 -154.383844 0.1464 BFGS: 33 18:44:09 -154.387647 0.1135 BFGS: 34 18:44:09 -154.395083 0.0659 BFGS: 35 18:44:09 -154.396701 0.0312 BFGS: 36 18:44:09 -154.396948 0.0190 BFGS: 37 18:44:09 -154.396964 0.0207 BFGS: 38 18:44:09 -154.396985 0.0209 BFGS: 39 18:44:09 -154.397031 0.0188 BFGS: 40 18:44:09 -154.397091 0.0127 BFGS: 41 18:44:09 -154.397137 0.0045 BFGS: 42 18:44:09 -154.397150 0.0018 BFGS: 43 18:44:09 -154.397152 0.0013 BFGS: 44 18:44:09 -154.397152 0.0011 BFGS: 45 18:44:09 -154.397153 0.0007 BFGS: 46 18:44:09 -154.397153 0.0003 BFGS: 47 18:44:09 -154.397153 0.0001 BFGS: 48 18:44:09 -154.397153 0.0000 BFGS: 49 18:44:09 -154.397153 0.0000 BFGS: 50 18:44:09 -154.397153 0.0000 BFGS: 51 18:44:09 -154.397153 0.0000 Minimization converged after 51 steps. Maximum force component: 7.0445082623119e-10 eV/Angstrom Maximum stress component: 8.400501120639124e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 2.48765854e-01 3.75617073e-01] [5.00000000e-01 2.51234146e-01 8.75617073e-01] [7.51234146e-01 5.00000000e-01 6.25617073e-01] [7.48765854e-01 2.94924016e-16 1.25617073e-01] [5.00000000e-01 2.48765854e-01 3.74382927e-01] [0.00000000e+00 2.51234146e-01 8.74382927e-01] [7.48765854e-01 5.00000000e-01 1.24382927e-01] [7.51234146e-01 2.94924016e-16 6.24382927e-01] [2.48765854e-01 2.94924016e-16 6.24382927e-01] [2.51234146e-01 5.00000000e-01 1.24382927e-01] [2.51234146e-01 2.94924016e-16 1.25617073e-01] [2.48765854e-01 5.00000000e-01 6.25617073e-01] [5.00000000e-01 7.48765854e-01 8.75617073e-01] [0.00000000e+00 7.51234146e-01 3.75617073e-01] [0.00000000e+00 7.48765854e-01 8.74382927e-01] [5.00000000e-01 7.51234146e-01 3.74382927e-01] [1.66697453e-32 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 2.94924016e-16 8.75000000e-01] [2.50000000e-01 2.94924016e-16 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [1.09672881e-32 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[5.658725400502618, -2.7419035869987844e-36, -2.6732829372377405e-36], [-6.876151289086173e-37, 5.658725400502617, 3.6050607200382465e-17], [-6.257516967145241e-51, 5.137568398146238e-17, 8.002646206874463]]) forces = [[-6.97491757e-32 6.52599101e-10 -7.04450826e-10] [ 8.71864696e-32 -6.52599101e-10 -7.04450826e-10] [-6.52599101e-10 -4.52211071e-27 -7.04450826e-10] [ 6.52599101e-10 -4.52235483e-27 -7.04450826e-10] [-1.24240719e-31 6.52599101e-10 7.04450826e-10] [-6.97491757e-32 -6.52599101e-10 7.04450826e-10] [ 6.52599101e-10 4.52242458e-27 7.04450826e-10] [-6.52599101e-10 4.52256408e-27 7.04450826e-10] [ 6.52599101e-10 4.52263383e-27 7.04450826e-10] [-6.52599101e-10 4.52225021e-27 7.04450826e-10] [-6.52599101e-10 -4.52235483e-27 -7.04450826e-10] [ 6.52599101e-10 -4.52259896e-27 -7.04450826e-10] [-7.93000161e-47 6.52599101e-10 -7.04450826e-10] [-6.97491757e-32 -6.52599101e-10 -7.04450826e-10] [-1.39498351e-31 6.52599101e-10 7.04450826e-10] [-6.10305287e-32 -6.52599101e-10 7.04450826e-10] [ 3.48745878e-32 6.97491757e-32 3.94560921e-31] [ 5.23118817e-32 1.22061057e-31 9.86402302e-32] [-1.04623763e-31 -1.04623763e-31 -2.95920691e-31] [-1.48216998e-31 -4.25034039e-32 -1.97280460e-31] [ 6.97491757e-32 -1.47127167e-32 3.94560921e-31] [-3.48745878e-32 6.97491757e-32 9.86402302e-32] [-8.71864696e-32 3.79952518e-48 5.91841381e-31] [-3.48745878e-32 6.97491757e-32 -9.86402302e-32]] stress = [ 8.40050112e-11 8.40050112e-11 -2.43405638e-11 6.10182995e-27 1.03751402e-61 2.64300257e-65] energy per atom = -6.433214721414182 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI24_141_h_c, while relaxed is A2B_cF48_227_e_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.