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_ThompsonSwilerTrott_2015_Ta__MO_359768485367_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 10:59:05 -242.203130 1.456259 BFGS: 1 10:59:05 -242.332826 1.459033 BFGS: 2 10:59:05 -242.540667 1.454361 BFGS: 3 10:59:05 -242.674023 1.442179 BFGS: 4 10:59:05 -242.774757 1.426402 BFGS: 5 10:59:05 -242.863641 1.408318 BFGS: 6 10:59:05 -242.948918 1.388899 BFGS: 7 10:59:05 -243.033393 1.368488 BFGS: 8 10:59:06 -243.117804 1.346655 BFGS: 9 10:59:06 -243.202124 1.322851 BFGS: 10 10:59:06 -243.285913 1.295791 BFGS: 11 10:59:06 -243.368688 1.266083 BFGS: 12 10:59:06 -243.450014 1.233521 BFGS: 13 10:59:06 -243.529251 1.189647 BFGS: 14 10:59:06 -243.605994 1.138930 BFGS: 15 10:59:06 -243.679758 1.081589 BFGS: 16 10:59:06 -243.750061 1.017867 BFGS: 17 10:59:06 -243.816426 0.948038 BFGS: 18 10:59:07 -243.878386 0.872409 BFGS: 19 10:59:07 -243.935488 0.791324 BFGS: 20 10:59:07 -243.987292 0.705168 BFGS: 21 10:59:07 -244.033383 0.614371 BFGS: 22 10:59:07 -244.073371 0.519462 BFGS: 23 10:59:07 -244.106916 0.421123 BFGS: 24 10:59:07 -244.133711 0.320279 BFGS: 25 10:59:07 -244.153878 0.255736 BFGS: 26 10:59:07 -244.168302 0.295064 BFGS: 27 10:59:08 -244.177466 0.296549 BFGS: 28 10:59:08 -244.194401 0.263403 BFGS: 29 10:59:08 -244.207335 0.213869 BFGS: 30 10:59:08 -244.219940 0.254065 BFGS: 31 10:59:08 -244.233247 0.301555 BFGS: 32 10:59:08 -244.252075 0.305951 BFGS: 33 10:59:08 -244.266115 0.274176 BFGS: 34 10:59:08 -244.279783 0.246478 BFGS: 35 10:59:08 -244.293595 0.267649 BFGS: 36 10:59:08 -244.307578 0.276797 BFGS: 37 10:59:09 -244.321641 0.276812 BFGS: 38 10:59:09 -244.335628 0.269343 BFGS: 39 10:59:09 -244.349342 0.255407 BFGS: 40 10:59:09 -244.362541 0.235669 BFGS: 41 10:59:09 -244.374945 0.210579 BFGS: 42 10:59:09 -244.386228 0.180436 BFGS: 43 10:59:09 -244.396015 0.145464 BFGS: 44 10:59:09 -244.403850 0.106228 BFGS: 45 10:59:09 -244.408767 0.070439 BFGS: 46 10:59:09 -244.410754 0.056788 BFGS: 47 10:59:10 -244.411746 0.055927 BFGS: 48 10:59:10 -244.413661 0.056652 BFGS: 49 10:59:10 -244.415087 0.050750 BFGS: 50 10:59:10 -244.416792 0.050932 BFGS: 51 10:59:10 -244.418455 0.045701 BFGS: 52 10:59:10 -244.419707 0.027982 BFGS: 53 10:59:10 -244.420193 0.020793 BFGS: 54 10:59:10 -244.420360 0.016327 BFGS: 55 10:59:10 -244.420506 0.012026 BFGS: 56 10:59:10 -244.420628 0.006830 BFGS: 57 10:59:11 -244.420680 0.002715 BFGS: 58 10:59:11 -244.420689 0.000768 BFGS: 59 10:59:11 -244.420689 0.000223 BFGS: 60 10:59:11 -244.420689 0.000110 BFGS: 61 10:59:11 -244.420689 0.000054 BFGS: 62 10:59:11 -244.420689 0.000016 BFGS: 63 10:59:11 -244.420689 0.000004 BFGS: 64 10:59:11 -244.420689 0.000001 BFGS: 65 10:59:11 -244.420689 0.000000 BFGS: 66 10:59:11 -244.420689 0.000000 BFGS: 67 10:59:12 -244.420689 0.000000 Minimization converged after 67 steps. Maximum force component: 6.5624474210887826e-09 eV/Angstrom Maximum stress component: 4.6037224718867034e-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] [6.06501683e-01 6.06501683e-01 0.00000000e+00] [3.93498317e-01 3.93498317e-01 0.00000000e+00] [8.93498317e-01 1.06501683e-01 5.00000000e-01] [1.06501683e-01 8.93498317e-01 5.00000000e-01] [9.38429154e-01 2.50814653e-01 0.00000000e+00] [6.15708458e-02 7.49185347e-01 0.00000000e+00] [2.49185347e-01 4.38429154e-01 5.00000000e-01] [7.50814653e-01 5.61570846e-01 5.00000000e-01] [5.61570846e-01 7.50814653e-01 5.00000000e-01] [4.38429154e-01 2.49185347e-01 5.00000000e-01] [2.50814653e-01 9.38429154e-01 0.00000000e+00] [7.49185347e-01 6.15708458e-02 5.92016835e-33] [8.79676382e-01 5.28467533e-01 1.94393587e-33] [1.20323618e-01 4.71532467e-01 0.00000000e+00] [9.71532467e-01 3.79676382e-01 5.00000000e-01] [2.84675326e-02 6.20323618e-01 5.00000000e-01] [6.20323618e-01 2.84675326e-02 5.00000000e-01] [3.79676382e-01 9.71532467e-01 5.00000000e-01] [5.28467533e-01 8.79676382e-01 0.00000000e+00] [4.71532467e-01 1.20323618e-01 1.76721443e-33]] cellpar = Cell([[10.722927460024529, -1.0158106929999034e-35, -8.096966669472034e-32], [2.1910152653327277e-36, 10.722927460024529, -9.144243750443843e-18], [7.644342956174279e-32, -4.972629954147511e-18, 4.359244491850808]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.07784371e-10 2.07784371e-10 -1.77193303e-28] [-2.07784371e-10 -2.07784371e-10 1.77193303e-28] [-2.07784371e-10 2.07784371e-10 -1.77193303e-28] [ 2.07784371e-10 -2.07784371e-10 1.77193303e-28] [-5.63983093e-09 -5.75734720e-09 4.90972138e-27] [ 5.63983093e-09 5.75734720e-09 -4.90972138e-27] [ 5.75734720e-09 -5.63983093e-09 4.80950645e-27] [-5.75734720e-09 5.63983093e-09 -4.80950645e-27] [ 5.63983093e-09 -5.75734720e-09 4.90972138e-27] [-5.63983093e-09 5.75734720e-09 -4.90972138e-27] [-5.75734720e-09 -5.63983093e-09 4.80950645e-27] [ 5.75734720e-09 5.63983093e-09 -4.80950645e-27] [ 6.56244742e-09 -3.20023718e-09 2.72908205e-27] [-6.56244742e-09 3.20023718e-09 -2.72908205e-27] [ 3.20023718e-09 6.56244742e-09 -5.59629066e-27] [-3.20023718e-09 -6.56244742e-09 5.59629066e-27] [-6.56244742e-09 -3.20023718e-09 2.72908205e-27] [ 6.56244742e-09 3.20023718e-09 -2.72908205e-27] [-3.20023718e-09 6.56244742e-09 -5.59629066e-27] [ 3.20023718e-09 -6.56244742e-09 5.59629066e-27]] stress = [-5.63379452e-12 -5.63379452e-12 4.60372247e-11 -8.39762685e-27 -5.27382676e-34 7.14093703e-50] energy per atom = -2.7356413239552237 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0