element(s): ['Ta'] AFLOW prototype label: A_tP22_136_af2i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6664', '0.45007688', '0.60433614', '0.93152738', '0.2588458', '0.87856864', '0.53835909'] model name: EAM_Dynamo_LiSiegelAdams_2003_Ta__MO_103054252769_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60433614 0.60433614 0. ] [0.93152738 0.2588458 0. ] [0.87856864 0.53835909 0. ]] spacegroup = 136 cell = [[10.6664, 0, 0], [0, 10.6664, 0], [0, 0, 4.8007]] ========================================= Step Time Energy fmax BFGS: 0 17:32:58 -156.503739 0.5177 BFGS: 1 17:32:58 -156.516799 0.4985 BFGS: 2 17:32:58 -156.566171 0.3858 BFGS: 3 17:32:58 -156.576498 0.3247 BFGS: 4 17:32:58 -156.586156 0.2493 BFGS: 5 17:32:58 -156.597673 0.1261 BFGS: 6 17:32:58 -156.602185 0.0902 BFGS: 7 17:32:58 -156.604103 0.0528 BFGS: 8 17:32:58 -156.604768 0.0447 BFGS: 9 17:32:58 -156.605314 0.0385 BFGS: 10 17:32:58 -156.605753 0.0358 BFGS: 11 17:32:58 -156.606137 0.0360 BFGS: 12 17:32:58 -156.606624 0.0352 BFGS: 13 17:32:58 -156.607206 0.0349 BFGS: 14 17:32:58 -156.607607 0.0269 BFGS: 15 17:32:58 -156.607754 0.0260 BFGS: 16 17:32:59 -156.607826 0.0250 BFGS: 17 17:32:59 -156.607940 0.0228 BFGS: 18 17:32:59 -156.608140 0.0188 BFGS: 19 17:32:59 -156.608384 0.0182 BFGS: 20 17:32:59 -156.608537 0.0159 BFGS: 21 17:32:59 -156.608580 0.0120 BFGS: 22 17:32:59 -156.608595 0.0099 BFGS: 23 17:32:59 -156.608618 0.0081 BFGS: 24 17:32:59 -156.608666 0.0096 BFGS: 25 17:32:59 -156.608739 0.0099 BFGS: 26 17:32:59 -156.608802 0.0065 BFGS: 27 17:32:59 -156.608824 0.0020 BFGS: 28 17:32:59 -156.608826 0.0006 BFGS: 29 17:32:59 -156.608826 0.0005 BFGS: 30 17:32:59 -156.608827 0.0005 BFGS: 31 17:32:59 -156.608827 0.0002 BFGS: 32 17:32:59 -156.608827 0.0000 BFGS: 33 17:32:59 -156.608827 0.0000 BFGS: 34 17:32:59 -156.608827 0.0000 BFGS: 35 17:32:59 -156.608827 0.0000 BFGS: 36 17:32:59 -156.608827 0.0000 Minimization converged after 36 steps. Maximum force component: 2.8872842855725433e-09 eV/Angstrom Maximum stress component: 1.1137144333589983e-10 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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.04364191e-01 6.04364191e-01 1.58238368e-33] [3.95635809e-01 3.95635809e-01 0.00000000e+00] [8.95635809e-01 1.04364191e-01 5.00000000e-01] [1.04364191e-01 8.95635809e-01 5.00000000e-01] [9.30536612e-01 2.57397189e-01 3.38550741e-33] [6.94633883e-02 7.42602811e-01 0.00000000e+00] [2.42602811e-01 4.30536612e-01 5.00000000e-01] [7.57397189e-01 5.69463388e-01 5.00000000e-01] [5.69463388e-01 7.57397189e-01 5.00000000e-01] [4.30536612e-01 2.42602811e-01 5.00000000e-01] [2.57397189e-01 9.30536612e-01 0.00000000e+00] [7.42602811e-01 6.94633883e-02 2.68422373e-33] [8.79044367e-01 5.34379894e-01 1.47325377e-33] [1.20955633e-01 4.65620106e-01 0.00000000e+00] [9.65620106e-01 3.79044367e-01 5.00000000e-01] [3.43798939e-02 6.20955633e-01 5.00000000e-01] [6.20955633e-01 3.43798939e-02 5.00000000e-01] [3.79044367e-01 9.65620106e-01 5.00000000e-01] [5.34379894e-01 8.79044367e-01 2.82249629e-33] [4.65620106e-01 1.20955633e-01 0.00000000e+00]] cellpar = Cell([[10.675433196757512, -5.653016308861572e-36, 5.984590401250136e-32], [2.5908470199680986e-36, 10.675433196757508, 2.148394976703032e-19], [2.4245980702846046e-32, 1.0719819305022521e-19, 4.853213374744283]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.88728429e-09 2.88728429e-09 5.80757136e-29] [-2.88728429e-09 -2.88728429e-09 -5.81056238e-29] [-2.88728429e-09 2.88728429e-09 5.81056238e-29] [ 2.88728429e-09 -2.88728429e-09 -5.80757136e-29] [ 1.60264129e-09 1.69957580e-09 3.42033906e-29] [-1.60264129e-09 -1.69957580e-09 -3.42033906e-29] [-1.69957580e-09 1.60264129e-09 3.22526162e-29] [ 1.69957580e-09 -1.60264129e-09 -3.22526162e-29] [-1.60264129e-09 1.69957580e-09 3.42033906e-29] [ 1.60264129e-09 -1.69957580e-09 -3.41884355e-29] [ 1.69957580e-09 1.60264129e-09 3.22526162e-29] [-1.69957580e-09 -1.60264129e-09 -3.22526162e-29] [-1.05304973e-10 -1.44536141e-09 -2.90874117e-29] [ 1.05304973e-10 1.44536141e-09 2.90874117e-29] [ 1.44536141e-09 -1.05304973e-10 -2.11922712e-30] [-1.44536141e-09 1.05304973e-10 2.17904759e-30] [ 1.05304973e-10 -1.44536141e-09 -2.90874117e-29] [-1.05304973e-10 1.44536141e-09 2.90874117e-29] [-1.44536141e-09 -1.05304973e-10 -2.14913735e-30] [ 1.44536141e-09 1.05304973e-10 2.11922712e-30]] stress = [-5.72212758e-12 -5.72212758e-12 1.11371443e-10 -1.73923112e-26 1.18953047e-34 -1.68127982e-50] energy per atom = -7.118583026041457 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0