element(s): ['Ta'] AFLOW prototype label: A_tP22_81_g5h Parameter names: ['a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', '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: ['9.5159', '0.50856987', '0.69063101', '0.73655264', '0.87106122', '0.20569649', '0.29825194', '0.76393071', '0.28219504', '0.98949735', '0.16070732', '0.2857209', '0.43518453', '0.36701579', '0.25223229', '0.15810497', '0.47370384', '0.20017566'] model name: SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.69063101] [0.73655264 0.87106122 0.20569649] [0.29825194 0.76393071 0.28219504] [0.98949735 0.16070732 0.2857209 ] [0.43518453 0.36701579 0.25223229] [0.15810497 0.47370384 0.20017566]] spacegroup = 81 cell = [[9.5159, 0, 0], [0, 9.5159, 0], [0, 0, 4.8395]] ========================================= Step Time Energy fmax BFGS: 0 12:08:30 10.203737 1.514365 BFGS: 1 12:08:30 9.991733 1.464745 BFGS: 2 12:08:30 9.567402 1.337589 BFGS: 3 12:08:30 9.226283 1.195968 BFGS: 4 12:08:30 8.964767 1.043194 BFGS: 5 12:08:30 8.776888 0.882795 BFGS: 6 12:08:30 8.653570 0.718624 BFGS: 7 12:08:30 8.581426 0.555355 BFGS: 8 12:08:31 8.540380 0.400039 BFGS: 9 12:08:31 8.509149 0.295096 BFGS: 10 12:08:31 8.465231 0.247280 BFGS: 11 12:08:31 8.431106 0.201057 BFGS: 12 12:08:31 8.415801 0.217295 BFGS: 13 12:08:31 8.403517 0.187070 BFGS: 14 12:08:31 8.392812 0.148934 BFGS: 15 12:08:31 8.380875 0.168841 BFGS: 16 12:08:32 8.367852 0.307052 BFGS: 17 12:08:32 8.346406 0.506709 BFGS: 18 12:08:32 8.319298 0.662384 BFGS: 19 12:08:32 8.284847 0.780439 BFGS: 20 12:08:32 8.242272 0.855771 BFGS: 21 12:08:32 8.187703 0.859326 BFGS: 22 12:08:32 8.126732 0.726146 BFGS: 23 12:08:32 8.064900 0.457194 BFGS: 24 12:08:33 8.010359 0.298368 BFGS: 25 12:08:33 7.976755 0.321692 BFGS: 26 12:08:33 7.944544 0.313522 BFGS: 27 12:08:33 7.920588 0.269131 BFGS: 28 12:08:33 7.904558 0.224076 BFGS: 29 12:08:33 7.893893 0.171133 BFGS: 30 12:08:33 7.885593 0.116840 BFGS: 31 12:08:33 7.879958 0.139217 BFGS: 32 12:08:34 7.876352 0.130586 BFGS: 33 12:08:34 7.873246 0.102664 BFGS: 34 12:08:34 7.869748 0.081221 BFGS: 35 12:08:34 7.866372 0.075976 BFGS: 36 12:08:34 7.863952 0.069698 BFGS: 37 12:08:34 7.862446 0.055629 BFGS: 38 12:08:34 7.861389 0.039712 BFGS: 39 12:08:34 7.860730 0.025937 BFGS: 40 12:08:34 7.860431 0.028288 BFGS: 41 12:08:35 7.860272 0.024690 BFGS: 42 12:08:35 7.860136 0.016901 BFGS: 43 12:08:35 7.860038 0.011827 BFGS: 44 12:08:35 7.859988 0.010529 BFGS: 45 12:08:35 7.859956 0.010520 BFGS: 46 12:08:35 7.859917 0.011981 BFGS: 47 12:08:35 7.859875 0.012029 BFGS: 48 12:08:35 7.859848 0.010379 BFGS: 49 12:08:35 7.859836 0.008612 BFGS: 50 12:08:35 7.859826 0.007208 BFGS: 51 12:08:36 7.859814 0.005711 BFGS: 52 12:08:36 7.859800 0.006576 BFGS: 53 12:08:36 7.859790 0.006120 BFGS: 54 12:08:36 7.859782 0.004615 BFGS: 55 12:08:36 7.859774 0.004761 BFGS: 56 12:08:36 7.859765 0.003727 BFGS: 57 12:08:36 7.859757 0.003359 BFGS: 58 12:08:36 7.859753 0.003199 BFGS: 59 12:08:36 7.859750 0.002605 BFGS: 60 12:08:37 7.859747 0.002638 BFGS: 61 12:08:37 7.859745 0.001994 BFGS: 62 12:08:37 7.859743 0.001379 BFGS: 63 12:08:37 7.859742 0.001186 BFGS: 64 12:08:37 7.859742 0.001183 BFGS: 65 12:08:37 7.859741 0.001064 BFGS: 66 12:08:37 7.859741 0.000734 BFGS: 67 12:08:37 7.859741 0.000562 BFGS: 68 12:08:37 7.859741 0.000383 BFGS: 69 12:08:37 7.859741 0.000200 BFGS: 70 12:08:38 7.859741 0.000128 BFGS: 71 12:08:38 7.859741 0.000076 BFGS: 72 12:08:38 7.859741 0.000048 BFGS: 73 12:08:38 7.859741 0.000033 BFGS: 74 12:08:38 7.859741 0.000022 BFGS: 75 12:08:38 7.859741 0.000013 BFGS: 76 12:08:38 7.859741 0.000007 BFGS: 77 12:08:38 7.859741 0.000005 BFGS: 78 12:08:38 7.859741 0.000003 BFGS: 79 12:08:38 7.859741 0.000002 BFGS: 80 12:08:39 7.859741 0.000001 BFGS: 81 12:08:39 7.859741 0.000001 BFGS: 82 12:08:39 7.859741 0.000001 BFGS: 83 12:08:39 7.859741 0.000001 BFGS: 84 12:08:39 7.859741 0.000001 BFGS: 85 12:08:39 7.859741 0.000000 BFGS: 86 12:08:39 7.859741 0.000000 BFGS: 87 12:08:39 7.859741 0.000000 BFGS: 88 12:08:39 7.859741 0.000000 BFGS: 89 12:08:39 7.859741 0.000000 BFGS: 90 12:08:40 7.859741 0.000000 BFGS: 91 12:08:40 7.859741 0.000000 BFGS: 92 12:08:40 7.859741 0.000000 BFGS: 93 12:08:40 7.859741 0.000000 BFGS: 94 12:08:40 7.859741 0.000000 BFGS: 95 12:08:40 7.859741 0.000000 BFGS: 96 12:08:40 7.859741 0.000000 BFGS: 97 12:08:40 7.859741 0.000000 BFGS: 98 12:08:40 7.859741 0.000000 BFGS: 99 12:08:40 7.859741 0.000000 BFGS: 100 12:08:41 7.859741 0.000000 BFGS: 101 12:08:41 7.859741 0.000000 BFGS: 102 12:08:41 7.859741 0.000000 BFGS: 103 12:08:41 7.859741 0.000000 BFGS: 104 12:08:41 7.859741 0.000000 BFGS: 105 12:08:41 7.859741 0.000000 BFGS: 106 12:08:41 7.859741 0.000000 BFGS: 107 12:08:41 7.859741 0.000000 BFGS: 108 12:08:41 7.859741 0.000000 BFGS: 109 12:08:41 7.859741 0.000000 BFGS: 110 12:08:42 7.859741 0.000000 BFGS: 111 12:08:42 7.859741 0.000000 Minimization converged after 111 steps. Maximum force component: 8.152879316103421e-09 eV/Angstrom Maximum stress component: 4.679496578527896e-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 = [[4.08512162e-35 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [7.38829024e-01 8.65632435e-01 2.50000000e-01] [2.61170976e-01 1.34367565e-01 2.50000000e-01] [8.65632435e-01 2.61170976e-01 7.50000000e-01] [1.34367565e-01 7.38829024e-01 7.50000000e-01] [3.03867649e-01 7.90609734e-01 2.50000000e-01] [6.96132351e-01 2.09390266e-01 2.50000000e-01] [7.90609734e-01 6.96132351e-01 7.50000000e-01] [2.09390266e-01 3.03867649e-01 7.50000000e-01] [9.84061332e-01 1.49866829e-01 2.50000000e-01] [1.59386675e-02 8.50133171e-01 2.50000000e-01] [1.49866829e-01 1.59386675e-02 7.50000000e-01] [8.50133171e-01 9.84061332e-01 7.50000000e-01] [4.31625305e-01 3.67925636e-01 2.50000000e-01] [5.68374695e-01 6.32074364e-01 2.50000000e-01] [3.67925636e-01 5.68374695e-01 7.50000000e-01] [6.32074364e-01 4.31625305e-01 7.50000000e-01] [1.66420040e-01 5.12710705e-01 2.50000000e-01] [8.33579960e-01 4.87289295e-01 2.50000000e-01] [5.12710705e-01 8.33579960e-01 7.50000000e-01] [4.87289295e-01 1.66420040e-01 7.50000000e-01]] cellpar = Cell([[9.428996855518042, -2.428502063700073e-18, 2.0818646119039774e-35], [2.4285020637000674e-18, 9.428996855518065, 3.914977528238113e-18], [-1.0510600436529297e-35, 2.039149957464809e-18, 4.664820357047901]]) forces = [[ 4.75299345e-45 -9.22122999e-28 -2.10947612e-09] [ 9.29770874e-31 9.22122999e-28 2.10947612e-09] [-1.71318251e-09 -1.01789791e-09 -7.35693059e-09] [ 1.71318251e-09 1.01789791e-09 -7.35693059e-09] [-1.01789791e-09 1.71318251e-09 7.35693059e-09] [ 1.01789791e-09 -1.71318251e-09 7.35693059e-09] [ 2.80854599e-09 4.09676643e-10 -5.88260317e-09] [-2.80854599e-09 -4.09676643e-10 -5.88260317e-09] [ 4.09676643e-10 -2.80854599e-09 5.88260317e-09] [-4.09676643e-10 2.80854599e-09 5.88260317e-09] [ 1.62765342e-09 6.63886174e-09 -5.83016562e-10] [-1.62765342e-09 -6.63886174e-09 -5.83016562e-10] [ 6.63886174e-09 -1.62765342e-09 5.83016562e-10] [-6.63886174e-09 1.62765342e-09 5.83016562e-10] [ 3.92678472e-09 -1.61698143e-09 -8.15287932e-09] [-3.92678472e-09 1.61698143e-09 -8.15287932e-09] [-1.61698143e-09 -3.92678472e-09 8.15287932e-09] [ 1.61698143e-09 3.92678472e-09 8.15287932e-09] [-2.98381981e-09 1.93686137e-09 5.13324802e-10] [ 2.98381981e-09 -1.93686137e-09 5.13324802e-10] [ 1.93686137e-09 2.98381981e-09 -5.13324802e-10] [-1.93686137e-09 -2.98381981e-09 -5.13324802e-10]] stress = [-9.18128613e-12 -9.18128613e-12 4.67949658e-11 -9.62340751e-28 -4.64935390e-47 4.23328019e-46] energy per atom = -7.686063506340003 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP22_81_g5h, while relaxed is A_tP22_84_c5j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.