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: MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 ==== 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 17:35:37 -169.096114 1.4157 BFGS: 1 17:35:37 -169.226420 1.3706 BFGS: 2 17:35:37 -169.515087 1.2562 BFGS: 3 17:35:37 -169.760862 1.1300 BFGS: 4 17:35:37 -169.965973 0.9980 BFGS: 5 17:35:37 -170.134513 0.8629 BFGS: 6 17:35:37 -170.270849 0.7324 BFGS: 7 17:35:37 -170.379572 0.6134 BFGS: 8 17:35:37 -170.465379 0.4883 BFGS: 9 17:35:37 -170.532889 0.4366 BFGS: 10 17:35:37 -170.586464 0.4016 BFGS: 11 17:35:37 -170.630064 0.3190 BFGS: 12 17:35:37 -170.664250 0.2216 BFGS: 13 17:35:37 -170.684425 0.1406 BFGS: 14 17:35:37 -170.697786 0.1074 BFGS: 15 17:35:37 -170.702124 0.1105 BFGS: 16 17:35:38 -170.707045 0.0949 BFGS: 17 17:35:38 -170.712953 0.0783 BFGS: 18 17:35:38 -170.717768 0.0999 BFGS: 19 17:35:38 -170.720733 0.1009 BFGS: 20 17:35:38 -170.723647 0.1043 BFGS: 21 17:35:38 -170.728890 0.1329 BFGS: 22 17:35:38 -170.739070 0.1718 BFGS: 23 17:35:38 -170.756013 0.2254 BFGS: 24 17:35:38 -170.774973 0.2562 BFGS: 25 17:35:38 -170.797909 0.2421 BFGS: 26 17:35:38 -170.824107 0.2909 BFGS: 27 17:35:38 -170.852142 0.3477 BFGS: 28 17:35:38 -170.893341 0.3427 BFGS: 29 17:35:38 -170.925008 0.2673 BFGS: 30 17:35:38 -170.951041 0.3009 BFGS: 31 17:35:38 -170.967964 0.2663 BFGS: 32 17:35:38 -170.991556 0.1918 BFGS: 33 17:35:38 -171.025610 0.1503 BFGS: 34 17:35:38 -171.034119 0.1449 BFGS: 35 17:35:38 -171.040763 0.1625 BFGS: 36 17:35:38 -171.048190 0.1576 BFGS: 37 17:35:38 -171.056841 0.1196 BFGS: 38 17:35:38 -171.061691 0.0771 BFGS: 39 17:35:38 -171.063439 0.0696 BFGS: 40 17:35:38 -171.064387 0.0590 BFGS: 41 17:35:38 -171.065702 0.0416 BFGS: 42 17:35:38 -171.067111 0.0363 BFGS: 43 17:35:38 -171.068001 0.0369 BFGS: 44 17:35:38 -171.068384 0.0361 BFGS: 45 17:35:38 -171.068674 0.0320 BFGS: 46 17:35:38 -171.069059 0.0300 BFGS: 47 17:35:38 -171.069428 0.0249 BFGS: 48 17:35:38 -171.069649 0.0186 BFGS: 49 17:35:38 -171.069759 0.0156 BFGS: 50 17:35:38 -171.069846 0.0133 BFGS: 51 17:35:38 -171.069936 0.0133 BFGS: 52 17:35:38 -171.070002 0.0113 BFGS: 53 17:35:38 -171.070046 0.0112 BFGS: 54 17:35:38 -171.070096 0.0148 BFGS: 55 17:35:38 -171.070174 0.0160 BFGS: 56 17:35:38 -171.070265 0.0120 BFGS: 57 17:35:38 -171.070324 0.0077 BFGS: 58 17:35:38 -171.070346 0.0066 BFGS: 59 17:35:38 -171.070357 0.0056 BFGS: 60 17:35:38 -171.070373 0.0050 BFGS: 61 17:35:38 -171.070392 0.0049 BFGS: 62 17:35:38 -171.070407 0.0062 BFGS: 63 17:35:38 -171.070417 0.0061 BFGS: 64 17:35:38 -171.070425 0.0048 BFGS: 65 17:35:38 -171.070433 0.0026 BFGS: 66 17:35:38 -171.070439 0.0017 BFGS: 67 17:35:38 -171.070441 0.0016 BFGS: 68 17:35:38 -171.070441 0.0013 BFGS: 69 17:35:38 -171.070442 0.0010 BFGS: 70 17:35:38 -171.070442 0.0005 BFGS: 71 17:35:38 -171.070442 0.0003 BFGS: 72 17:35:38 -171.070442 0.0002 BFGS: 73 17:35:38 -171.070442 0.0002 BFGS: 74 17:35:38 -171.070443 0.0001 BFGS: 75 17:35:38 -171.070443 0.0001 BFGS: 76 17:35:38 -171.070443 0.0001 BFGS: 77 17:35:38 -171.070443 0.0000 BFGS: 78 17:35:38 -171.070443 0.0000 BFGS: 79 17:35:38 -171.070443 0.0000 BFGS: 80 17:35:38 -171.070443 0.0000 BFGS: 81 17:35:38 -171.070443 0.0000 BFGS: 82 17:35:38 -171.070443 0.0000 BFGS: 83 17:35:38 -171.070443 0.0000 BFGS: 84 17:35:38 -171.070443 0.0000 BFGS: 85 17:35:38 -171.070443 0.0000 BFGS: 86 17:35:38 -171.070443 0.0000 BFGS: 87 17:35:38 -171.070443 0.0000 BFGS: 88 17:35:38 -171.070443 0.0000 BFGS: 89 17:35:38 -171.070443 0.0000 BFGS: 90 17:35:38 -171.070443 0.0000 BFGS: 91 17:35:38 -171.070443 0.0000 BFGS: 92 17:35:38 -171.070443 0.0000 BFGS: 93 17:35:38 -171.070443 0.0000 BFGS: 94 17:35:38 -171.070443 0.0000 BFGS: 95 17:35:38 -171.070443 0.0000 BFGS: 96 17:35:38 -171.070443 0.0000 BFGS: 97 17:35:38 -171.070443 0.0000 BFGS: 98 17:35:38 -171.070443 0.0000 BFGS: 99 17:35:38 -171.070443 0.0000 BFGS: 100 17:35:38 -171.070443 0.0000 BFGS: 101 17:35:38 -171.070443 0.0000 BFGS: 102 17:35:38 -171.070443 0.0000 BFGS: 103 17:35:38 -171.070443 0.0000 BFGS: 104 17:35:38 -171.070443 0.0000 BFGS: 105 17:35:38 -171.070443 0.0000 BFGS: 106 17:35:38 -171.070443 0.0000 BFGS: 107 17:35:38 -171.070443 0.0000 BFGS: 108 17:35:38 -171.070443 0.0000 BFGS: 109 17:35:38 -171.070443 0.0000 BFGS: 110 17:35:38 -171.070443 0.0000 BFGS: 111 17:35:38 -171.070443 0.0000 BFGS: 112 17:35:38 -171.070443 0.0000 BFGS: 113 17:35:38 -171.070443 0.0000 BFGS: 114 17:35:38 -171.070443 0.0000 BFGS: 115 17:35:38 -171.070443 0.0000 BFGS: 116 17:35:38 -171.070443 0.0000 BFGS: 117 17:35:38 -171.070443 0.0000 BFGS: 118 17:35:38 -171.070443 0.0000 BFGS: 119 17:35:38 -171.070443 0.0000 BFGS: 120 17:35:38 -171.070443 0.0000 BFGS: 121 17:35:38 -171.070443 0.0000 BFGS: 122 17:35:38 -171.070443 0.0000 BFGS: 123 17:35:38 -171.070443 0.0000 BFGS: 124 17:35:38 -171.070443 0.0000 Minimization converged after 124 steps. Maximum force component: 8.485416808993159e-09 eV/Angstrom Maximum stress component: 1.255334482736097e-10 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. 0.5 0.75 ] [0.5 0. 0.25 ] [0.73721106 0.86550344 0.25 ] [0.26278894 0.13449656 0.25 ] [0.86550344 0.26278894 0.75 ] [0.13449656 0.73721106 0.75 ] [0.30056798 0.79442957 0.25 ] [0.69943202 0.20557043 0.25 ] [0.79442957 0.69943202 0.75 ] [0.20557043 0.30056798 0.75 ] [0.986467 0.16225719 0.25 ] [0.013533 0.83774281 0.25 ] [0.16225719 0.013533 0.75 ] [0.83774281 0.986467 0.75 ] [0.44432302 0.36260249 0.25 ] [0.55567698 0.63739751 0.25 ] [0.36260249 0.55567698 0.75 ] [0.63739751 0.44432302 0.75 ] [0.1671859 0.50614398 0.25 ] [0.8328141 0.49385602 0.25 ] [0.50614398 0.8328141 0.75 ] [0.49385602 0.1671859 0.75 ]] cellpar = Cell([[9.403701822569715, 7.309480360687519e-18, 1.0091517855460734e-36], [-7.309480360687544e-18, 9.403701822569717, -2.714053580730229e-18], [-1.3279742543450922e-35, -1.4264558302856495e-18, 4.613872138592277]]) forces = [[-1.15909574e-30 9.26419404e-29 -2.99650405e-10] [-3.70910637e-30 -9.26419404e-29 2.99650405e-10] [-2.48509467e-09 2.57587534e-10 -2.32528888e-09] [ 2.48509467e-09 -2.57587534e-10 -2.32528888e-09] [ 2.57587534e-10 2.48509467e-09 2.32528888e-09] [-2.57587534e-10 -2.48509467e-09 2.32528888e-09] [-2.31500718e-09 8.48541681e-09 -3.34393720e-09] [ 2.31500718e-09 -8.48541681e-09 -3.34393720e-09] [ 8.48541681e-09 2.31500718e-09 3.34393720e-09] [-8.48541681e-09 -2.31500718e-09 3.34393720e-09] [ 3.67712830e-09 -3.30207708e-09 -2.71319467e-10] [-3.67712830e-09 3.30207708e-09 -2.71319467e-10] [-3.30207708e-09 -3.67712830e-09 2.71319467e-10] [ 3.30207708e-09 3.67712830e-09 2.71319467e-10] [-4.86094471e-09 4.09402272e-09 -3.16170429e-09] [ 4.86094471e-09 -4.09402272e-09 -3.16170429e-09] [ 4.09402272e-09 4.86094471e-09 3.16170429e-09] [-4.09402272e-09 -4.86094471e-09 3.16170429e-09] [-4.57410485e-09 -1.95439703e-09 -4.47225347e-10] [ 4.57410485e-09 1.95439703e-09 -4.47225347e-10] [-1.95439703e-09 4.57410485e-09 4.47225347e-10] [ 1.95439703e-09 -4.57410485e-09 4.47225347e-10]] stress = [-2.68529756e-11 -2.68529756e-11 -1.25533448e-10 -4.72091831e-29 9.68791817e-48 -8.92077804e-33] energy per atom = -7.77592920589964 =============================================== 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.