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 16:48:33 10.203737 1.514365 BFGS: 1 16:48:33 9.991733 1.464745 BFGS: 2 16:48:34 9.567402 1.337589 BFGS: 3 16:48:34 9.226283 1.195968 BFGS: 4 16:48:34 8.964767 1.043194 BFGS: 5 16:48:34 8.776888 0.882795 BFGS: 6 16:48:34 8.653570 0.718624 BFGS: 7 16:48:34 8.581426 0.555355 BFGS: 8 16:48:34 8.540380 0.400039 BFGS: 9 16:48:34 8.509149 0.295096 BFGS: 10 16:48:34 8.465231 0.247280 BFGS: 11 16:48:34 8.431106 0.201057 BFGS: 12 16:48:34 8.415801 0.217295 BFGS: 13 16:48:34 8.403517 0.187070 BFGS: 14 16:48:34 8.392812 0.148934 BFGS: 15 16:48:34 8.380875 0.168841 BFGS: 16 16:48:34 8.367852 0.307052 BFGS: 17 16:48:34 8.346406 0.506709 BFGS: 18 16:48:34 8.319298 0.662384 BFGS: 19 16:48:34 8.284847 0.780439 BFGS: 20 16:48:34 8.242272 0.855771 BFGS: 21 16:48:34 8.187703 0.859326 BFGS: 22 16:48:34 8.126732 0.726146 BFGS: 23 16:48:34 8.064900 0.457194 BFGS: 24 16:48:34 8.010359 0.298368 BFGS: 25 16:48:34 7.976755 0.321692 BFGS: 26 16:48:34 7.944544 0.313522 BFGS: 27 16:48:34 7.920588 0.269131 BFGS: 28 16:48:34 7.904558 0.224076 BFGS: 29 16:48:34 7.893893 0.171133 BFGS: 30 16:48:34 7.885593 0.116840 BFGS: 31 16:48:34 7.879958 0.139217 BFGS: 32 16:48:34 7.876352 0.130586 BFGS: 33 16:48:34 7.873246 0.102664 BFGS: 34 16:48:34 7.869748 0.081221 BFGS: 35 16:48:34 7.866372 0.075976 BFGS: 36 16:48:35 7.863952 0.069698 BFGS: 37 16:48:35 7.862446 0.055629 BFGS: 38 16:48:35 7.861389 0.039712 BFGS: 39 16:48:35 7.860730 0.025937 BFGS: 40 16:48:35 7.860431 0.028288 BFGS: 41 16:48:35 7.860272 0.024690 BFGS: 42 16:48:35 7.860136 0.016901 BFGS: 43 16:48:35 7.860038 0.011827 BFGS: 44 16:48:35 7.859988 0.010529 BFGS: 45 16:48:35 7.859956 0.010520 BFGS: 46 16:48:35 7.859917 0.011981 BFGS: 47 16:48:35 7.859875 0.012029 BFGS: 48 16:48:35 7.859848 0.010379 BFGS: 49 16:48:35 7.859836 0.008612 BFGS: 50 16:48:35 7.859826 0.007208 BFGS: 51 16:48:35 7.859814 0.005711 BFGS: 52 16:48:35 7.859800 0.006576 BFGS: 53 16:48:35 7.859790 0.006120 BFGS: 54 16:48:35 7.859782 0.004615 BFGS: 55 16:48:35 7.859774 0.004761 BFGS: 56 16:48:35 7.859765 0.003727 BFGS: 57 16:48:35 7.859757 0.003359 BFGS: 58 16:48:35 7.859753 0.003199 BFGS: 59 16:48:35 7.859750 0.002605 BFGS: 60 16:48:35 7.859747 0.002638 BFGS: 61 16:48:35 7.859745 0.001994 BFGS: 62 16:48:35 7.859743 0.001379 BFGS: 63 16:48:36 7.859742 0.001186 BFGS: 64 16:48:36 7.859742 0.001183 BFGS: 65 16:48:36 7.859741 0.001064 BFGS: 66 16:48:36 7.859741 0.000734 BFGS: 67 16:48:36 7.859741 0.000562 BFGS: 68 16:48:36 7.859741 0.000383 BFGS: 69 16:48:36 7.859741 0.000200 BFGS: 70 16:48:36 7.859741 0.000128 BFGS: 71 16:48:36 7.859741 0.000076 BFGS: 72 16:48:36 7.859741 0.000048 BFGS: 73 16:48:36 7.859741 0.000033 BFGS: 74 16:48:36 7.859741 0.000022 BFGS: 75 16:48:36 7.859741 0.000013 BFGS: 76 16:48:36 7.859741 0.000007 BFGS: 77 16:48:36 7.859741 0.000005 BFGS: 78 16:48:36 7.859741 0.000003 BFGS: 79 16:48:36 7.859741 0.000002 BFGS: 80 16:48:36 7.859741 0.000001 BFGS: 81 16:48:36 7.859741 0.000001 BFGS: 82 16:48:36 7.859741 0.000001 BFGS: 83 16:48:36 7.859741 0.000001 BFGS: 84 16:48:36 7.859741 0.000001 BFGS: 85 16:48:36 7.859741 0.000000 BFGS: 86 16:48:36 7.859741 0.000000 BFGS: 87 16:48:36 7.859741 0.000000 BFGS: 88 16:48:36 7.859741 0.000000 BFGS: 89 16:48:36 7.859741 0.000000 BFGS: 90 16:48:36 7.859741 0.000000 BFGS: 91 16:48:36 7.859741 0.000000 BFGS: 92 16:48:37 7.859741 0.000000 BFGS: 93 16:48:37 7.859741 0.000000 BFGS: 94 16:48:37 7.859741 0.000000 BFGS: 95 16:48:37 7.859741 0.000000 BFGS: 96 16:48:37 7.859741 0.000000 BFGS: 97 16:48:37 7.859741 0.000000 BFGS: 98 16:48:37 7.859741 0.000000 BFGS: 99 16:48:37 7.859741 0.000000 BFGS: 100 16:48:37 7.859741 0.000000 BFGS: 101 16:48:37 7.859741 0.000000 BFGS: 102 16:48:37 7.859741 0.000000 BFGS: 103 16:48:37 7.859741 0.000000 BFGS: 104 16:48:37 7.859741 0.000000 BFGS: 105 16:48:37 7.859741 0.000000 BFGS: 106 16:48:37 7.859741 0.000000 BFGS: 107 16:48:37 7.859741 0.000000 BFGS: 108 16:48:37 7.859741 0.000000 BFGS: 109 16:48:37 7.859741 0.000000 BFGS: 110 16:48:37 7.859741 0.000000 BFGS: 111 16:48:37 7.859741 0.000000 Minimization converged after 111 steps. Maximum force component: 8.152885117018725e-09 eV/Angstrom Maximum stress component: 4.6794538004665166e-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 4.08512162e-34 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([[9.428996855518061, 4.835019245900901e-18, 8.359278704608826e-35], [-4.835019245900913e-18, 9.42899685551804, 4.676143840598666e-18], [-4.537550348050691e-35, 2.4121439060410677e-18, 4.664820357047901]]) forces = [[ 2.05201813e-44 -1.09265361e-27 -2.10947547e-09] [-2.05192874e-44 1.09091029e-27 2.10947547e-09] [-1.71319728e-09 -1.01788966e-09 -7.35693069e-09] [ 1.71319728e-09 1.01788966e-09 -7.35693069e-09] [-1.01788966e-09 1.71319728e-09 7.35693069e-09] [ 1.01788966e-09 -1.71319728e-09 7.35693069e-09] [ 2.80854588e-09 4.09674916e-10 -5.88260441e-09] [-2.80854588e-09 -4.09674916e-10 -5.88260441e-09] [ 4.09674916e-10 -2.80854588e-09 5.88260441e-09] [-4.09674916e-10 2.80854588e-09 5.88260441e-09] [ 1.62762107e-09 6.63888838e-09 -5.83012166e-10] [-1.62762107e-09 -6.63888838e-09 -5.83012166e-10] [ 6.63888838e-09 -1.62762107e-09 5.83012166e-10] [-6.63888838e-09 1.62762107e-09 5.83012166e-10] [ 3.92678637e-09 -1.61698072e-09 -8.15288512e-09] [-3.92678637e-09 1.61698072e-09 -8.15288512e-09] [-1.61698072e-09 -3.92678637e-09 8.15288512e-09] [ 1.61698072e-09 3.92678637e-09 8.15288512e-09] [-2.98381629e-09 1.93686027e-09 5.13323648e-10] [ 2.98381629e-09 -1.93686027e-09 5.13323648e-10] [ 1.93686027e-09 2.98381629e-09 -5.13323648e-10] [-1.93686027e-09 -2.98381629e-09 -5.13323648e-10]] stress = [-9.18222950e-12 -9.18222950e-12 4.67945380e-11 2.01882347e-27 -2.00726258e-46 9.66193156e-46] energy per atom = -7.6860635063400045 =============================================== 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.