element(s): ['Ti'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2228'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.2228, 0, 0], [0, 4.2228, 0], [0, 0, 4.2228]] ========================================= Step Time Energy fmax BFGS: 0 15:18:34 9.853967 1.612705 BFGS: 1 15:18:34 9.740069 1.682330 BFGS: 2 15:18:34 9.477364 1.816549 BFGS: 3 15:18:34 9.196260 1.927650 BFGS: 4 15:18:34 8.900225 2.015633 BFGS: 5 15:18:34 8.592726 2.080498 BFGS: 6 15:18:34 8.276140 2.160355 BFGS: 7 15:18:34 7.942534 2.285729 BFGS: 8 15:18:34 7.591028 2.398566 BFGS: 9 15:18:34 7.224053 2.490488 BFGS: 10 15:18:34 6.845065 2.558747 BFGS: 11 15:18:34 6.457612 2.603345 BFGS: 12 15:18:34 6.065244 2.624280 BFGS: 13 15:18:34 5.671511 2.621552 BFGS: 14 15:18:34 5.279962 2.595163 BFGS: 15 15:18:34 4.894145 2.545111 BFGS: 16 15:18:34 4.517611 2.471396 BFGS: 17 15:18:34 4.153909 2.374020 BFGS: 18 15:18:34 3.806589 2.252981 BFGS: 19 15:18:34 3.479198 2.108280 BFGS: 20 15:18:34 3.175261 1.941519 BFGS: 21 15:18:34 2.896678 1.773866 BFGS: 22 15:18:34 2.642817 1.611897 BFGS: 23 15:18:34 2.412825 1.455611 BFGS: 24 15:18:34 2.205850 1.305009 BFGS: 25 15:18:34 2.020953 1.164415 BFGS: 26 15:18:34 1.855525 1.042487 BFGS: 27 15:18:34 1.707847 0.927761 BFGS: 28 15:18:34 1.576837 0.820238 BFGS: 29 15:18:34 1.461415 0.719917 BFGS: 30 15:18:34 1.360501 0.626798 BFGS: 31 15:18:34 1.273015 0.540883 BFGS: 32 15:18:34 1.197877 0.462169 BFGS: 33 15:18:34 1.132190 0.428346 BFGS: 34 15:18:34 1.066835 0.446246 BFGS: 35 15:18:34 0.998352 0.464468 BFGS: 36 15:18:34 0.928537 0.462425 BFGS: 37 15:18:34 0.860773 0.437605 BFGS: 38 15:18:34 0.798620 0.387445 BFGS: 39 15:18:34 0.744998 0.327627 BFGS: 40 15:18:34 0.699970 0.274784 BFGS: 41 15:18:34 0.661793 0.237203 BFGS: 42 15:18:34 0.627848 0.218769 BFGS: 43 15:18:34 0.595122 0.221090 BFGS: 44 15:18:34 0.560475 0.243815 BFGS: 45 15:18:34 0.521936 0.269061 BFGS: 46 15:18:34 0.480077 0.287903 BFGS: 47 15:18:35 0.435941 0.299234 BFGS: 48 15:18:35 0.390732 0.302067 BFGS: 49 15:18:35 0.345784 0.295648 BFGS: 50 15:18:35 0.302522 0.279551 BFGS: 51 15:18:35 0.262405 0.253756 BFGS: 52 15:18:35 0.226727 0.222008 BFGS: 53 15:18:35 0.195701 0.192129 BFGS: 54 15:18:35 0.168926 0.165479 BFGS: 55 15:18:35 0.145857 0.142803 BFGS: 56 15:18:35 0.125870 0.124407 BFGS: 57 15:18:35 0.108326 0.110185 BFGS: 58 15:18:35 0.092629 0.099661 BFGS: 59 15:18:35 0.078281 0.092055 BFGS: 60 15:18:35 0.064917 0.086365 BFGS: 61 15:18:35 0.052332 0.081472 BFGS: 62 15:18:35 0.040493 0.076238 BFGS: 63 15:18:35 0.029530 0.069625 BFGS: 64 15:18:35 0.019716 0.060792 BFGS: 65 15:18:35 0.011431 0.049191 BFGS: 66 15:18:35 0.005108 0.034633 BFGS: 67 15:18:35 0.001179 0.017329 BFGS: 68 15:18:35 0.000000 0.000000 Minimization converged after 68 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.97944501e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[7.7837169014043655, 2.9942549355160203e-32, -1.1524536456195938e-31], [5.016126616507873e-32, 7.7837169014043655, 4.8256640763418916e-17], [1.0289665566859977e-31, 4.825664076341867e-17, 7.783716901404363]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0