element(s): ['Ta'] AFLOW prototype label: A_tP30_113_c3e2f Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3528', '0.51983038', '0.75590665', '0.81918076', '0.0019325101', '0.60433572', '0.7425695', '0.18110722', '0.50064399', '0.034732876', '0.12881391', '0.25592648', '0.7613723', '0.067468763', '0.24430815'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.75590665] [0.81918076 0.31918076 0.00193251] [0.60433572 0.10433572 0.7425695 ] [0.18110722 0.68110722 0.50064399] [0.03473288 0.12881391 0.25592648] [0.7613723 0.06746876 0.24430815]] spacegroup = 113 cell = [[10.3528, 0, 0], [0, 10.3528, 0], [0, 0, 5.3817]] ========================================= Step Time Energy fmax BFGS: 0 17:55:55 -230.003589 7.410755 BFGS: 1 17:55:56 -231.274757 9.740272 BFGS: 2 17:55:57 -233.523979 3.749378 BFGS: 3 17:55:57 -232.391645 11.602845 BFGS: 4 17:55:57 -233.918384 1.483880 BFGS: 5 17:55:57 -233.932870 3.838899 BFGS: 6 17:55:57 -234.126629 0.760407 BFGS: 7 17:55:58 -234.152335 0.980114 BFGS: 8 17:55:58 -234.206813 0.586938 BFGS: 9 17:55:58 -234.531549 2.833133 BFGS: 10 17:55:59 -234.971094 2.691480 BFGS: 11 17:55:59 -235.151988 4.831796 BFGS: 12 17:55:59 -234.921553 6.975988 BFGS: 13 17:55:59 -235.440704 1.412677 BFGS: 14 17:56:00 -235.511571 2.012118 BFGS: 15 17:56:01 -235.600320 0.579042 BFGS: 16 17:56:01 -235.670305 0.485979 BFGS: 17 17:56:01 -235.730439 0.463168 BFGS: 18 17:56:01 -235.774323 0.507755 BFGS: 19 17:56:02 -235.801802 0.290922 BFGS: 20 17:56:02 -235.812962 0.343738 BFGS: 21 17:56:02 -235.823167 0.285910 BFGS: 22 17:56:02 -235.832083 0.265755 BFGS: 23 17:56:02 -235.837534 0.153028 BFGS: 24 17:56:03 -235.839565 0.126188 BFGS: 25 17:56:03 -235.841131 0.159781 BFGS: 26 17:56:03 -235.842882 0.125261 BFGS: 27 17:56:03 -235.844056 0.075848 BFGS: 28 17:56:04 -235.844457 0.034113 BFGS: 29 17:56:04 -235.844579 0.037331 BFGS: 30 17:56:04 -235.844673 0.032360 BFGS: 31 17:56:05 -235.844761 0.027653 BFGS: 32 17:56:05 -235.844827 0.027750 BFGS: 33 17:56:05 -235.844887 0.027761 BFGS: 34 17:56:06 -235.844972 0.031011 BFGS: 35 17:56:06 -235.845088 0.036144 BFGS: 36 17:56:06 -235.845199 0.029438 BFGS: 37 17:56:06 -235.845262 0.015952 BFGS: 38 17:56:06 -235.845292 0.015479 BFGS: 39 17:56:06 -235.845314 0.011470 BFGS: 40 17:56:07 -235.845338 0.010518 BFGS: 41 17:56:07 -235.845358 0.011694 BFGS: 42 17:56:07 -235.845370 0.009875 BFGS: 43 17:56:08 -235.845375 0.005349 BFGS: 44 17:56:08 -235.845376 0.001603 BFGS: 45 17:56:09 -235.845376 0.000483 BFGS: 46 17:56:09 -235.845376 0.000057 BFGS: 47 17:56:09 -235.845376 0.000008 BFGS: 48 17:56:10 -235.845376 0.000000 BFGS: 49 17:56:10 -235.845376 0.000000 BFGS: 50 17:56:10 -235.845376 0.000000 Minimization converged after 50 steps. Maximum force component: 5.125484850779238e-09 eV/Angstrom Maximum stress component: 2.3606670576814522e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 5.00000000e-01 7.54286845e-01] [5.00000000e-01 9.24007898e-33 2.45713155e-01] [8.18697818e-01 3.18697818e-01 9.77260401e-01] [1.81302182e-01 6.81302182e-01 9.77260401e-01] [3.18697818e-01 1.81302182e-01 2.27395989e-02] [6.81302182e-01 8.18697818e-01 2.27395989e-02] [6.02110316e-01 1.02110316e-01 7.52673545e-01] [3.97889684e-01 8.97889684e-01 7.52673545e-01] [1.02110316e-01 3.97889684e-01 2.47326455e-01] [8.97889684e-01 6.02110316e-01 2.47326455e-01] [1.90308191e-01 6.90308191e-01 4.77546776e-01] [8.09691809e-01 3.09691809e-01 4.77546776e-01] [6.90308191e-01 8.09691809e-01 5.22453224e-01] [3.09691809e-01 1.90308191e-01 5.22453224e-01] [3.18767118e-02 1.31731778e-01 2.48485090e-01] [9.68123288e-01 8.68268222e-01 2.48485090e-01] [1.31731778e-01 9.68123288e-01 7.51514910e-01] [8.68268222e-01 3.18767118e-02 7.51514910e-01] [4.68123288e-01 6.31731778e-01 7.51514910e-01] [5.31876712e-01 3.68268222e-01 7.51514910e-01] [3.68268222e-01 4.68123288e-01 2.48485090e-01] [6.31731778e-01 5.31876712e-01 2.48485090e-01] [7.68809158e-01 6.11710975e-02 2.49947634e-01] [2.31190842e-01 9.38828903e-01 2.49947634e-01] [6.11710975e-02 2.31190842e-01 7.50052366e-01] [9.38828903e-01 7.68809158e-01 7.50052366e-01] [7.31190842e-01 5.61171097e-01 7.50052366e-01] [2.68809158e-01 4.38828903e-01 7.50052366e-01] [4.38828903e-01 7.31190842e-01 2.49947634e-01] [5.61171097e-01 2.68809158e-01 2.49947634e-01]] cellpar = Cell([[10.171491120976926, -9.763587548909594e-36, 3.335374178791545e-38], [-3.3881772327100195e-35, 10.171491120976906, 6.526528076782639e-19], [1.1608799698926875e-36, 3.3669351502068297e-19, 5.337969122288966]]) forces = [[ 2.85785794e-46 8.68992608e-29 1.31410291e-09] [-2.85785794e-46 -8.68992608e-29 -1.31410291e-09] [ 3.89025102e-09 3.89025102e-09 1.58313783e-09] [-3.89025102e-09 -3.89025102e-09 1.58313783e-09] [ 3.89025102e-09 -3.89025102e-09 -1.58313783e-09] [-3.89025102e-09 3.89025102e-09 -1.58313783e-09] [-4.28579659e-09 -4.28579659e-09 3.48328377e-09] [ 4.28579659e-09 4.28579659e-09 3.48328377e-09] [-4.28579659e-09 4.28579659e-09 -3.48328377e-09] [ 4.28579659e-09 -4.28579659e-09 -3.48328377e-09] [-2.20821710e-09 -2.20821710e-09 -1.80774167e-09] [ 2.20821710e-09 2.20821710e-09 -1.80774167e-09] [-2.20821710e-09 2.20821710e-09 1.80774167e-09] [ 2.20821710e-09 -2.20821710e-09 1.80774167e-09] [-1.48923853e-09 1.59555666e-09 5.12548485e-09] [ 1.48923853e-09 -1.59555666e-09 5.12548485e-09] [ 1.59555666e-09 1.48923853e-09 -5.12548485e-09] [-1.59555666e-09 -1.48923853e-09 -5.12548485e-09] [ 1.48923853e-09 1.59555666e-09 -5.12548485e-09] [-1.48923853e-09 -1.59555666e-09 -5.12548485e-09] [-1.59555666e-09 1.48923853e-09 5.12548485e-09] [ 1.59555666e-09 -1.48923853e-09 5.12548485e-09] [-4.22670144e-10 -3.45747981e-10 4.95013981e-09] [ 4.22670144e-10 3.45747981e-10 4.95013981e-09] [-3.45747981e-10 4.22670144e-10 -4.95013981e-09] [ 3.45747981e-10 -4.22670144e-10 -4.95013981e-09] [ 4.22670144e-10 -3.45747981e-10 -4.95013981e-09] [-4.22670144e-10 3.45747981e-10 -4.95013981e-09] [ 3.45747981e-10 4.22670144e-10 4.95013981e-09] [-3.45747981e-10 -4.22670144e-10 4.95013981e-09]] stress = [-2.36066706e-11 -2.36066706e-11 -1.37310580e-11 7.25279142e-29 4.31145494e-48 -6.52408463e-63] energy per atom = -7.861512528791182 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0