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 09:52:51 26.544843 0.788095 BFGS: 1 09:52:51 26.517778 0.782701 BFGS: 2 09:52:51 26.423991 0.752434 BFGS: 3 09:52:51 26.355661 0.716656 BFGS: 4 09:52:51 26.300649 0.678033 BFGS: 5 09:52:51 26.251561 0.638234 BFGS: 6 09:52:51 26.204522 0.598168 BFGS: 7 09:52:51 26.157796 0.558269 BFGS: 8 09:52:51 26.110761 0.570733 BFGS: 9 09:52:51 26.063342 0.584673 BFGS: 10 09:52:51 26.015726 0.585593 BFGS: 11 09:52:51 25.968227 0.575578 BFGS: 12 09:52:51 25.921225 0.556352 BFGS: 13 09:52:51 25.875124 0.529339 BFGS: 14 09:52:51 25.830334 0.495710 BFGS: 15 09:52:51 25.787262 0.456425 BFGS: 16 09:52:51 25.746302 0.453254 BFGS: 17 09:52:51 25.707835 0.488982 BFGS: 18 09:52:51 25.672220 0.523206 BFGS: 19 09:52:51 25.639785 0.555397 BFGS: 20 09:52:51 25.610803 0.584771 BFGS: 21 09:52:51 25.585418 0.610052 BFGS: 22 09:52:51 25.563456 0.628825 BFGS: 23 09:52:51 25.543629 0.633076 BFGS: 24 09:52:51 25.523772 0.611410 BFGS: 25 09:52:51 25.501624 0.562133 BFGS: 26 09:52:51 25.476763 0.496710 BFGS: 27 09:52:51 25.452709 0.424449 BFGS: 28 09:52:51 25.432669 0.352536 BFGS: 29 09:52:51 25.417179 0.285092 BFGS: 30 09:52:51 25.404550 0.226887 BFGS: 31 09:52:51 25.392858 0.178313 BFGS: 32 09:52:51 25.381275 0.201985 BFGS: 33 09:52:51 25.369881 0.205865 BFGS: 34 09:52:51 25.359275 0.182879 BFGS: 35 09:52:51 25.350227 0.147854 BFGS: 36 09:52:51 25.344427 0.167741 BFGS: 37 09:52:51 25.340431 0.134250 BFGS: 38 09:52:51 25.337687 0.070564 BFGS: 39 09:52:51 25.336452 0.054144 BFGS: 40 09:52:51 25.335799 0.028579 BFGS: 41 09:52:51 25.335505 0.021418 BFGS: 42 09:52:51 25.335331 0.018708 BFGS: 43 09:52:51 25.335174 0.020982 BFGS: 44 09:52:51 25.334983 0.022255 BFGS: 45 09:52:51 25.334768 0.017471 BFGS: 46 09:52:51 25.334585 0.017767 BFGS: 47 09:52:51 25.334489 0.011596 BFGS: 48 09:52:51 25.334461 0.004745 BFGS: 49 09:52:51 25.334456 0.001431 BFGS: 50 09:52:51 25.334456 0.000405 BFGS: 51 09:52:51 25.334455 0.000188 BFGS: 52 09:52:51 25.334455 0.000067 BFGS: 53 09:52:51 25.334455 0.000014 BFGS: 54 09:52:51 25.334455 0.000002 BFGS: 55 09:52:51 25.334455 0.000000 BFGS: 56 09:52:51 25.334455 0.000000 BFGS: 57 09:52:51 25.334455 0.000000 Minimization converged after 57 steps. Maximum force component: 2.1775674492741093e-09 eV/Angstrom Maximum stress component: 9.732878763980613e-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 2.47690706e-33] [8.97276045e-01 1.02723955e-01 5.00000000e-01] [1.02723955e-01 8.97276045e-01 5.00000000e-01] [9.32510126e-01 2.59759542e-01 8.82398139e-33] [6.74898738e-02 7.40240458e-01 0.00000000e+00] [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 1.02172416e-32] [8.72294601e-01 5.32991910e-01 0.00000000e+00] [1.27705399e-01 4.67008090e-01 5.57304088e-33] [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 1.23845353e-33] [4.67008090e-01 1.27705399e-01 5.18602415e-33]] cellpar = Cell([[10.068650929780782, 1.6922234783540944e-35, -2.75449960883701e-31], [1.35133623120591e-35, 10.068650929780784, 2.0287928773651328e-17], [3.2407524259128854e-32, 8.809890213850924e-18, 4.9763480642348314]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.17756745e-09 2.17756745e-09 4.38771129e-27] [-2.17756745e-09 -2.17756745e-09 -4.38771129e-27] [-2.17756745e-09 2.17756745e-09 4.38771129e-27] [ 2.17756745e-09 -2.17756745e-09 -4.38771129e-27] [-1.14837618e-09 3.28365673e-10 6.61643694e-28] [ 1.14837618e-09 -3.28365673e-10 -6.61705032e-28] [-3.28365673e-10 -1.14837618e-09 -2.31393206e-27] [ 3.28365673e-10 1.14837618e-09 2.31399340e-27] [ 1.14837618e-09 3.28365673e-10 6.61674363e-28] [-1.14837618e-09 -3.28365673e-10 -6.61643694e-28] [ 3.28365673e-10 -1.14837618e-09 -2.31399340e-27] [-3.28365673e-10 1.14837618e-09 2.31393206e-27] [ 2.33820362e-10 -1.23326491e-09 -2.48504079e-27] [-2.33820362e-10 1.23326491e-09 2.48497945e-27] [ 1.23326491e-09 2.33820362e-10 4.71015997e-28] [-1.23326491e-09 -2.33820362e-10 -4.71077335e-28] [-2.33820362e-10 -1.23326491e-09 -2.48497945e-27] [ 2.33820362e-10 1.23326491e-09 2.48504079e-27] [-1.23326491e-09 2.33820362e-10 4.71077335e-28] [ 1.23326491e-09 -2.33820362e-10 -4.71077335e-28]] stress = [ 9.73287876e-11 9.73287876e-11 6.70792042e-12 -2.17639791e-26 -1.23000941e-34 -6.43475766e-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