element(s): ['O', 'Ti'] AFLOW prototype label: A2B_tI12_141_e_a Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8632', '2.5169549', '0.082162856'] 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. 0.20716286] [0. 0. 0. ]] spacegroup = 141 cell = [[3.8632, 0, 0], [0, 3.8632, 0], [0, 0, 9.7235]] ========================================= Step Time Energy fmax BFGS: 0 16:07:43 -60.216953 5.848950 BFGS: 1 16:07:44 -63.238677 8.287676 BFGS: 2 16:07:44 -67.161760 10.512144 BFGS: 3 16:07:44 -70.253268 2.864375 BFGS: 4 16:07:44 -70.635733 2.780708 BFGS: 5 16:07:44 -70.890165 3.216064 BFGS: 6 16:07:44 -71.163354 3.600438 BFGS: 7 16:07:44 -71.450173 3.884481 BFGS: 8 16:07:44 -71.742740 4.117955 BFGS: 9 16:07:44 -72.035825 4.309601 BFGS: 10 16:07:44 -72.324224 4.453224 BFGS: 11 16:07:44 -72.602199 4.539709 BFGS: 12 16:07:44 -72.863456 4.566791 BFGS: 13 16:07:44 -73.106437 4.540590 BFGS: 14 16:07:44 -73.333318 4.468412 BFGS: 15 16:07:44 -73.547673 4.355999 BFGS: 16 16:07:44 -73.755272 4.284469 BFGS: 17 16:07:44 -73.963633 4.243148 BFGS: 18 16:07:44 -74.170679 4.184954 BFGS: 19 16:07:44 -74.375622 4.110587 BFGS: 20 16:07:44 -74.577694 4.020711 BFGS: 21 16:07:44 -74.776143 3.916008 BFGS: 22 16:07:44 -74.970234 3.797027 BFGS: 23 16:07:44 -75.159249 3.664405 BFGS: 24 16:07:44 -75.342488 3.518793 BFGS: 25 16:07:44 -75.519266 3.360814 BFGS: 26 16:07:44 -75.688913 3.190839 BFGS: 27 16:07:44 -75.850777 3.009974 BFGS: 28 16:07:44 -76.004307 2.820352 BFGS: 29 16:07:44 -76.149008 2.622704 BFGS: 30 16:07:44 -76.284392 2.417761 BFGS: 31 16:07:44 -76.410114 2.207507 BFGS: 32 16:07:44 -76.526387 2.011534 BFGS: 33 16:07:44 -76.634216 1.827328 BFGS: 34 16:07:44 -76.733588 1.651893 BFGS: 35 16:07:44 -76.824114 1.468959 BFGS: 36 16:07:44 -76.905242 1.278056 BFGS: 37 16:07:44 -76.976378 1.078523 BFGS: 38 16:07:44 -77.036905 0.869252 BFGS: 39 16:07:44 -77.086207 0.703013 BFGS: 40 16:07:44 -77.123988 0.628060 BFGS: 41 16:07:44 -77.150773 0.557502 BFGS: 42 16:07:44 -77.169658 0.493356 BFGS: 43 16:07:44 -77.184246 0.492114 BFGS: 44 16:07:44 -77.206850 0.479227 BFGS: 45 16:07:44 -77.250076 0.437074 BFGS: 46 16:07:44 -77.301702 0.364713 BFGS: 47 16:07:44 -77.351476 0.245920 BFGS: 48 16:07:44 -77.368516 0.248437 BFGS: 49 16:07:44 -77.376060 0.305538 BFGS: 50 16:07:44 -77.382499 0.339029 BFGS: 51 16:07:44 -77.391537 0.299336 BFGS: 52 16:07:44 -77.399679 0.166933 BFGS: 53 16:07:44 -77.402766 0.041926 BFGS: 54 16:07:44 -77.403207 0.007254 BFGS: 55 16:07:44 -77.403228 0.001017 BFGS: 56 16:07:44 -77.403228 0.000101 BFGS: 57 16:07:44 -77.403228 0.000005 BFGS: 58 16:07:44 -77.403228 0.000000 BFGS: 59 16:07:44 -77.403228 0.000000 BFGS: 60 16:07:44 -77.403228 0.000000 Minimization converged after 60 steps. Maximum force component: 9.699915163620405e-10 eV/Angstrom Maximum stress component: 2.0030794950669396e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 2.38176764e-01] [5.00000000e-01 5.00000000e-01 7.38176764e-01] [1.65041407e-32 5.00000000e-01 4.88176764e-01] [5.00000000e-01 1.07832061e-32 9.88176764e-01] [5.00000000e-01 0.00000000e+00 5.11823236e-01] [0.00000000e+00 5.00000000e-01 1.18232364e-02] [5.00000000e-01 5.00000000e-01 2.61823236e-01] [3.63894184e-33 9.62786256e-33 7.61823236e-01] [1.14409259e-32 1.34243925e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.46603052e-33 7.50000000e-01]] cellpar = Cell([[4.000742497487571, 1.7304012420706397e-36, 2.071143175894159e-37], [-8.660089064555335e-37, 4.00074249748757, -9.423016720631013e-18], [-3.042545262941657e-37, -1.5222849580669728e-17, 8.11589688860498]]) forces = [[-4.93129586e-32 1.81949519e-27 -9.69991516e-10] [-4.93129586e-32 1.81910069e-27 -9.69991516e-10] [ 1.97251834e-31 1.81915000e-27 -9.69991516e-10] [ 1.97251834e-31 1.81929794e-27 -9.69991516e-10] [ 9.86259171e-32 -1.81910069e-27 9.69991516e-10] [-9.86259171e-32 -1.81949519e-27 9.69991516e-10] [-3.63637332e-47 -1.81984038e-27 9.69991516e-10] [-3.63637332e-47 -1.81939657e-27 9.69991516e-10] [-1.23282396e-32 -2.46564793e-32 5.80738242e-50] [-1.23282396e-32 2.46564793e-32 -2.50090381e-32] [-3.69847189e-32 2.46564793e-32 1.25045191e-32] [ 1.53266866e-69 -9.24617973e-33 1.25045191e-32]] stress = [-1.08243865e-10 -1.08243865e-10 2.00307950e-10 4.59267244e-26 -3.49602054e-47 -5.15475982e-63] energy per atom = -6.45026901003085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0