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 11:12:41 9.853967 1.612705 BFGS: 1 11:12:41 9.740069 1.682330 BFGS: 2 11:12:42 9.477364 1.816549 BFGS: 3 11:12:42 9.196260 1.927650 BFGS: 4 11:12:42 8.900225 2.015633 BFGS: 5 11:12:42 8.592726 2.080498 BFGS: 6 11:12:43 8.276140 2.160355 BFGS: 7 11:12:43 7.942534 2.285729 BFGS: 8 11:12:43 7.591028 2.398566 BFGS: 9 11:12:43 7.224053 2.490488 BFGS: 10 11:12:44 6.845065 2.558747 BFGS: 11 11:12:44 6.457612 2.603345 BFGS: 12 11:12:44 6.065244 2.624280 BFGS: 13 11:12:44 5.671511 2.621552 BFGS: 14 11:12:44 5.279962 2.595163 BFGS: 15 11:12:45 4.894145 2.545111 BFGS: 16 11:12:45 4.517611 2.471396 BFGS: 17 11:12:45 4.153909 2.374020 BFGS: 18 11:12:46 3.806589 2.252981 BFGS: 19 11:12:46 3.479198 2.108280 BFGS: 20 11:12:46 3.175261 1.941519 BFGS: 21 11:12:46 2.896678 1.773866 BFGS: 22 11:12:47 2.642817 1.611897 BFGS: 23 11:12:47 2.412825 1.455611 BFGS: 24 11:12:47 2.205850 1.305009 BFGS: 25 11:12:48 2.020953 1.164415 BFGS: 26 11:12:48 1.855525 1.042487 BFGS: 27 11:12:48 1.707847 0.927761 BFGS: 28 11:12:48 1.576837 0.820238 BFGS: 29 11:12:49 1.461415 0.719917 BFGS: 30 11:12:49 1.360501 0.626798 BFGS: 31 11:12:49 1.273015 0.540883 BFGS: 32 11:12:49 1.197877 0.462169 BFGS: 33 11:12:50 1.132190 0.428346 BFGS: 34 11:12:50 1.066835 0.446246 BFGS: 35 11:12:50 0.998352 0.464468 BFGS: 36 11:12:51 0.928537 0.462425 BFGS: 37 11:12:51 0.860773 0.437605 BFGS: 38 11:12:51 0.798620 0.387445 BFGS: 39 11:12:51 0.744998 0.327627 BFGS: 40 11:12:52 0.699970 0.274784 BFGS: 41 11:12:52 0.661793 0.237203 BFGS: 42 11:12:52 0.627848 0.218769 BFGS: 43 11:12:53 0.595122 0.221090 BFGS: 44 11:12:53 0.560475 0.243815 BFGS: 45 11:12:53 0.521936 0.269061 BFGS: 46 11:12:53 0.480077 0.287903 BFGS: 47 11:12:53 0.435941 0.299234 BFGS: 48 11:12:54 0.390732 0.302067 BFGS: 49 11:12:54 0.345784 0.295648 BFGS: 50 11:12:54 0.302522 0.279551 BFGS: 51 11:12:54 0.262405 0.253756 BFGS: 52 11:12:54 0.226727 0.222008 BFGS: 53 11:12:55 0.195701 0.192129 BFGS: 54 11:12:55 0.168926 0.165479 BFGS: 55 11:12:55 0.145857 0.142803 BFGS: 56 11:12:55 0.125870 0.124407 BFGS: 57 11:12:56 0.108326 0.110185 BFGS: 58 11:12:56 0.092629 0.099661 BFGS: 59 11:12:56 0.078281 0.092055 BFGS: 60 11:12:56 0.064917 0.086365 BFGS: 61 11:12:56 0.052332 0.081472 BFGS: 62 11:12:57 0.040493 0.076238 BFGS: 63 11:12:57 0.029530 0.069625 BFGS: 64 11:12:57 0.019716 0.060792 BFGS: 65 11:12:57 0.011431 0.049191 BFGS: 66 11:12:58 0.005108 0.034633 BFGS: 67 11:12:58 0.001179 0.017329 BFGS: 68 11:12:58 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-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[7.783716901404367, 2.041655818717588e-32, 3.916143026515938e-33], [2.1442169408431522e-32, 7.783716901404366, -2.173837459227658e-18], [-4.446863653151074e-33, -2.1738374592276445e-18, 7.783716901404366]]) 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