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: SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 ==== 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 16:46:36 26.544843 0.788095 BFGS: 1 16:46:36 26.517778 0.782701 BFGS: 2 16:46:36 26.423991 0.752434 BFGS: 3 16:46:36 26.355661 0.716656 BFGS: 4 16:46:36 26.300649 0.678033 BFGS: 5 16:46:36 26.251561 0.638234 BFGS: 6 16:46:36 26.204522 0.598168 BFGS: 7 16:46:36 26.157796 0.558269 BFGS: 8 16:46:36 26.110761 0.570733 BFGS: 9 16:46:36 26.063342 0.584673 BFGS: 10 16:46:37 26.015726 0.585593 BFGS: 11 16:46:37 25.968227 0.575578 BFGS: 12 16:46:37 25.921225 0.556352 BFGS: 13 16:46:37 25.875124 0.529339 BFGS: 14 16:46:37 25.830334 0.495710 BFGS: 15 16:46:37 25.787262 0.456425 BFGS: 16 16:46:37 25.746302 0.453254 BFGS: 17 16:46:37 25.707835 0.488982 BFGS: 18 16:46:37 25.672220 0.523206 BFGS: 19 16:46:37 25.639785 0.555397 BFGS: 20 16:46:37 25.610803 0.584771 BFGS: 21 16:46:37 25.585418 0.610052 BFGS: 22 16:46:37 25.563456 0.628825 BFGS: 23 16:46:37 25.543629 0.633076 BFGS: 24 16:46:37 25.523772 0.611410 BFGS: 25 16:46:37 25.501624 0.562133 BFGS: 26 16:46:37 25.476763 0.496710 BFGS: 27 16:46:37 25.452709 0.424449 BFGS: 28 16:46:37 25.432669 0.352536 BFGS: 29 16:46:37 25.417179 0.285092 BFGS: 30 16:46:37 25.404550 0.226887 BFGS: 31 16:46:37 25.392858 0.178313 BFGS: 32 16:46:37 25.381275 0.201985 BFGS: 33 16:46:37 25.369881 0.205865 BFGS: 34 16:46:37 25.359275 0.182879 BFGS: 35 16:46:37 25.350227 0.147854 BFGS: 36 16:46:37 25.344427 0.167741 BFGS: 37 16:46:37 25.340431 0.134250 BFGS: 38 16:46:37 25.337687 0.070564 BFGS: 39 16:46:37 25.336452 0.054144 BFGS: 40 16:46:37 25.335799 0.028579 BFGS: 41 16:46:37 25.335505 0.021418 BFGS: 42 16:46:37 25.335331 0.018708 BFGS: 43 16:46:37 25.335174 0.020982 BFGS: 44 16:46:37 25.334983 0.022255 BFGS: 45 16:46:37 25.334768 0.017471 BFGS: 46 16:46:37 25.334585 0.017767 BFGS: 47 16:46:37 25.334489 0.011596 BFGS: 48 16:46:37 25.334461 0.004745 BFGS: 49 16:46:37 25.334456 0.001431 BFGS: 50 16:46:37 25.334456 0.000405 BFGS: 51 16:46:37 25.334455 0.000188 BFGS: 52 16:46:37 25.334455 0.000067 BFGS: 53 16:46:37 25.334455 0.000014 BFGS: 54 16:46:37 25.334455 0.000002 BFGS: 55 16:46:37 25.334455 0.000000 BFGS: 56 16:46:37 25.334455 0.000000 BFGS: 57 16:46:37 25.334455 0.000000 Minimization converged after 57 steps. Maximum force component: 2.177567972293237e-09 eV/Angstrom Maximum stress component: 9.732917363909161e-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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.02723955e-01 6.02723955e-01 0.00000000e+00] [3.97276045e-01 3.97276045e-01 0.00000000e+00] [8.97276045e-01 1.02723955e-01 5.00000000e-01] [1.02723955e-01 8.97276045e-01 5.00000000e-01] [9.32510126e-01 2.59759542e-01 0.00000000e+00] [6.74898738e-02 7.40240458e-01 2.47690706e-33] [2.40240458e-01 4.32510126e-01 5.00000000e-01] [7.59759542e-01 5.67489874e-01 5.00000000e-01] [5.67489874e-01 7.59759542e-01 5.00000000e-01] [4.32510126e-01 2.40240458e-01 5.00000000e-01] [2.59759542e-01 9.32510126e-01 0.00000000e+00] [7.40240458e-01 6.74898738e-02 1.87703113e-33] [8.72294601e-01 5.32991910e-01 3.25094051e-33] [1.27705399e-01 4.67008090e-01 0.00000000e+00] [9.67008090e-01 3.72294601e-01 5.00000000e-01] [3.29919102e-02 6.27705399e-01 5.00000000e-01] [6.27705399e-01 3.29919102e-02 5.00000000e-01] [3.72294601e-01 9.67008090e-01 5.00000000e-01] [5.32991910e-01 8.72294601e-01 0.00000000e+00] [4.67008090e-01 1.27705399e-01 0.00000000e+00]] cellpar = Cell([[10.068650929780782, 1.0786489948478017e-35, 1.093802499737248e-31], [1.0482510056427269e-35, 10.068650929780786, 1.0023088820275724e-17], [-3.916039605567714e-32, 4.228074865270727e-18, 4.976348064234836]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.17756797e-09 2.17756797e-09 2.16771416e-27] [-2.17756797e-09 -2.17756797e-09 -2.16771416e-27] [-2.17756797e-09 2.17756797e-09 2.16771033e-27] [ 2.17756797e-09 -2.17756797e-09 -2.16771416e-27] [-1.14836727e-09 3.28385889e-10 3.26882644e-28] [ 1.14836727e-09 -3.28385889e-10 -3.26880727e-28] [-3.28385889e-10 -1.14836727e-09 -1.14317074e-27] [ 3.28385889e-10 1.14836727e-09 1.14317840e-27] [ 1.14836727e-09 3.28385889e-10 3.26874348e-28] [-1.14836727e-09 -3.28385889e-10 -3.26884561e-28] [ 3.28385889e-10 -1.14836727e-09 -1.14317840e-27] [-3.28385889e-10 1.14836727e-09 1.14316307e-27] [ 2.33819683e-10 -1.23326638e-09 -1.22766267e-27] [-2.33819683e-10 1.23326638e-09 1.22766267e-27] [ 1.23326638e-09 2.33819683e-10 2.32727112e-28] [-1.23326638e-09 -2.33819683e-10 -2.32757782e-28] [-2.33819683e-10 -1.23326638e-09 -1.22770101e-27] [ 2.33819683e-10 1.23326638e-09 1.22767034e-27] [-1.23326638e-09 2.33819683e-10 2.32750114e-28] [ 1.23326638e-09 -2.33819683e-10 -2.32730946e-28]] stress = [9.73291736e-11 9.73291736e-11 6.70890030e-12 1.19463519e-26 3.07502358e-35 1.76595591e-51] energy per atom = -6.8917582911734625 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0