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_ThompsonSwilerTrott_2015_Ta__MO_359768485367_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 09:52:39 -251.668013 1.304323 BFGS: 1 09:52:39 -251.815298 1.267335 BFGS: 2 09:52:39 -252.132197 1.162133 BFGS: 3 09:52:39 -252.366478 1.051223 BFGS: 4 09:52:39 -252.540993 0.943292 BFGS: 5 09:52:39 -252.674992 0.831894 BFGS: 6 09:52:39 -252.779175 0.715383 BFGS: 7 09:52:39 -252.862427 0.603020 BFGS: 8 09:52:39 -252.931301 0.487474 BFGS: 9 09:52:39 -252.989735 0.438357 BFGS: 10 09:52:39 -253.039939 0.349376 BFGS: 11 09:52:39 -253.082056 0.249466 BFGS: 12 09:52:39 -253.108527 0.145083 BFGS: 13 09:52:39 -253.119236 0.141066 BFGS: 14 09:52:39 -253.125290 0.117187 BFGS: 15 09:52:39 -253.127886 0.110126 BFGS: 16 09:52:39 -253.132194 0.111918 BFGS: 17 09:52:39 -253.137084 0.105363 BFGS: 18 09:52:39 -253.141790 0.114424 BFGS: 19 09:52:39 -253.145436 0.127356 BFGS: 20 09:52:39 -253.149350 0.156932 BFGS: 21 09:52:40 -253.154652 0.174329 BFGS: 22 09:52:40 -253.161641 0.166901 BFGS: 23 09:52:40 -253.170314 0.191429 BFGS: 24 09:52:40 -253.179456 0.202506 BFGS: 25 09:52:40 -253.189916 0.209422 BFGS: 26 09:52:40 -253.201562 0.237223 BFGS: 27 09:52:40 -253.214249 0.259486 BFGS: 28 09:52:40 -253.227885 0.277955 BFGS: 29 09:52:40 -253.242473 0.294970 BFGS: 30 09:52:40 -253.260305 0.310430 BFGS: 31 09:52:40 -253.280722 0.323980 BFGS: 32 09:52:40 -253.303337 0.335955 BFGS: 33 09:52:40 -253.327962 0.354050 BFGS: 34 09:52:40 -253.352666 0.369393 BFGS: 35 09:52:40 -253.377275 0.381910 BFGS: 36 09:52:40 -253.401514 0.408162 BFGS: 37 09:52:40 -253.424934 0.446987 BFGS: 38 09:52:40 -253.447140 0.489294 BFGS: 39 09:52:40 -253.467798 0.533759 BFGS: 40 09:52:40 -253.486691 0.578932 BFGS: 41 09:52:40 -253.503740 0.623372 BFGS: 42 09:52:40 -253.519045 0.665498 BFGS: 43 09:52:40 -253.532886 0.703664 BFGS: 44 09:52:40 -253.545799 0.735981 BFGS: 45 09:52:40 -253.558442 0.760562 BFGS: 46 09:52:40 -253.571204 0.774539 BFGS: 47 09:52:40 -253.588033 0.763107 BFGS: 48 09:52:40 -253.610532 0.718632 BFGS: 49 09:52:40 -253.640775 0.693552 BFGS: 50 09:52:40 -253.658536 0.681306 BFGS: 51 09:52:40 -253.677176 0.722427 BFGS: 52 09:52:40 -253.713452 0.727478 BFGS: 53 09:52:40 -253.740232 0.736610 BFGS: 54 09:52:40 -253.773799 0.708681 BFGS: 55 09:52:40 -253.798071 0.688827 BFGS: 56 09:52:40 -253.823285 0.629812 BFGS: 57 09:52:40 -253.845022 0.608542 BFGS: 58 09:52:40 -253.877053 0.586696 BFGS: 59 09:52:40 -253.901524 0.585889 BFGS: 60 09:52:40 -253.918995 0.513519 BFGS: 61 09:52:40 -253.940648 0.420769 BFGS: 62 09:52:40 -253.955463 0.368211 BFGS: 63 09:52:40 -253.964602 0.344498 BFGS: 64 09:52:40 -253.969457 0.359342 BFGS: 65 09:52:40 -253.975727 0.374095 BFGS: 66 09:52:40 -253.983871 0.386853 BFGS: 67 09:52:40 -253.991740 0.408014 BFGS: 68 09:52:40 -253.998033 0.413754 BFGS: 69 09:52:40 -254.003347 0.408598 BFGS: 70 09:52:40 -254.007752 0.397035 BFGS: 71 09:52:40 -254.010697 0.382874 BFGS: 72 09:52:40 -254.012521 0.370069 BFGS: 73 09:52:40 -254.013908 0.359648 BFGS: 74 09:52:40 -254.014978 0.355331 BFGS: 75 09:52:40 -254.015792 0.357721 BFGS: 76 09:52:40 -254.016412 0.363863 BFGS: 77 09:52:40 -254.016938 0.369970 BFGS: 78 09:52:40 -254.017386 0.372568 BFGS: 79 09:52:40 -254.017738 0.370255 BFGS: 80 09:52:40 -254.018008 0.364978 BFGS: 81 09:52:40 -254.018269 0.359154 BFGS: 82 09:52:40 -254.018623 0.353878 BFGS: 83 09:52:40 -254.019097 0.351846 BFGS: 84 09:52:40 -254.019517 0.355981 BFGS: 85 09:52:40 -254.019721 0.362286 BFGS: 86 09:52:40 -254.019804 0.365746 BFGS: 87 09:52:40 -254.019862 0.367127 BFGS: 88 09:52:40 -254.019913 0.366484 BFGS: 89 09:52:41 -254.019957 0.363918 BFGS: 90 09:52:41 -254.019986 0.360959 BFGS: 91 09:52:41 -254.020006 0.358840 BFGS: 92 09:52:41 -254.020028 0.357487 BFGS: 93 09:52:41 -254.020061 0.357251 BFGS: 94 09:52:41 -254.020102 0.359057 BFGS: 95 09:52:41 -254.020133 0.362315 BFGS: 96 09:52:41 -254.020153 0.364912 BFGS: 97 09:52:41 -254.020170 0.366543 BFGS: 98 09:52:41 -254.020198 0.367596 BFGS: 99 09:52:41 -254.020237 0.367222 BFGS: 100 09:52:41 -254.020274 0.364978 BFGS: 101 09:52:41 -254.020293 0.362621 BFGS: 102 09:52:41 -254.020304 0.361422 BFGS: 103 09:52:41 -254.020318 0.360904 BFGS: 104 09:52:41 -254.020340 0.361472 BFGS: 105 09:52:41 -254.020364 0.363679 BFGS: 106 09:52:41 -254.020377 0.366200 BFGS: 107 09:52:41 -254.020381 0.367329 BFGS: 108 09:52:41 -254.020382 0.367693 BFGS: 109 09:52:41 -254.020382 0.367954 BFGS: 110 09:52:41 -254.020383 0.367978 BFGS: 111 09:52:41 -254.020383 0.368092 BFGS: 112 09:52:41 -254.020384 0.368179 BFGS: 113 09:52:41 -254.020388 0.368370 BFGS: 114 09:52:41 -254.020397 0.368639 BFGS: 115 09:52:41 -254.020421 0.369077 BFGS: 116 09:52:41 -254.020482 0.369729 BFGS: 117 09:52:41 -254.020643 0.370672 BFGS: 118 09:52:41 -254.021063 0.371873 BFGS: 119 09:52:41 -254.022143 0.372490 BFGS: 120 09:52:41 -254.024967 0.370012 BFGS: 121 09:52:41 -254.032197 0.359518 BFGS: 122 09:52:41 -254.048877 0.327632 BFGS: 123 09:52:41 -254.082411 0.325301 BFGS: 124 09:52:41 -254.134801 0.293667 BFGS: 125 09:52:41 -254.177070 0.168147 BFGS: 126 09:52:41 -254.194129 0.087246 BFGS: 127 09:52:41 -254.200492 0.019775 BFGS: 128 09:52:41 -254.200955 0.006105 BFGS: 129 09:52:41 -254.200988 0.002124 BFGS: 130 09:52:41 -254.200990 0.000729 BFGS: 131 09:52:41 -254.200991 0.000119 BFGS: 132 09:52:41 -254.200991 0.000022 BFGS: 133 09:52:41 -254.200991 0.000006 BFGS: 134 09:52:41 -254.200991 0.000002 BFGS: 135 09:52:41 -254.200991 0.000001 BFGS: 136 09:52:41 -254.200991 0.000000 BFGS: 137 09:52:41 -254.200991 0.000000 BFGS: 138 09:52:41 -254.200991 0.000000 Minimization converged after 138 steps. Maximum force component: 4.009778226468641e-09 eV/Angstrom Maximum stress component: 4.5389602539346183e-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 = [[1.83140760e-28 5.00000000e-01 6.22732259e-01] [5.00000000e-01 0.00000000e+00 3.77267741e-01] [7.71611531e-01 9.19654061e-01 1.21838506e-01] [2.28388469e-01 8.03459392e-02 1.21838506e-01] [9.19654061e-01 2.28388469e-01 8.78161494e-01] [8.03459392e-02 7.71611531e-01 8.78161494e-01] [2.95382570e-01 7.29190406e-01 3.14842880e-01] [7.04617430e-01 2.70809594e-01 3.14842880e-01] [7.29190406e-01 7.04617430e-01 6.85157120e-01] [2.70809594e-01 2.95382570e-01 6.85157120e-01] [9.91247520e-01 1.97232551e-01 3.70832417e-01] [8.75247988e-03 8.02767449e-01 3.70832417e-01] [1.97232551e-01 8.75247988e-03 6.29167583e-01] [8.02767449e-01 9.91247520e-01 6.29167583e-01] [4.21724315e-01 3.66432690e-01 2.35280458e-01] [5.78275685e-01 6.33567310e-01 2.35280458e-01] [3.66432690e-01 5.78275685e-01 7.64719542e-01] [6.33567310e-01 4.21724315e-01 7.64719542e-01] [1.40358039e-01 4.46847879e-01 1.35463713e-01] [8.59641961e-01 5.53152121e-01 1.35463713e-01] [4.46847879e-01 8.59641961e-01 8.64536287e-01] [5.53152121e-01 1.40358039e-01 8.64536287e-01]] cellpar = Cell([[8.821559604285259, -2.1375295959838992e-11, 2.9405531694008136e-31], [2.1375295959839008e-11, 8.821559604285262, 5.061543408257855e-19], [-1.590598532404322e-31, 1.1005241785484742e-21, 5.128656540205122]]) forces = [[-6.49813266e-41 4.49601327e-31 2.09522956e-09] [ 1.08734117e-31 -4.49601327e-31 -2.09522956e-09] [-4.00977823e-09 2.01420486e-10 -3.56491158e-09] [ 4.00977823e-09 -2.01420486e-10 -3.56491158e-09] [ 2.01420486e-10 4.00977823e-09 3.56491158e-09] [-2.01420486e-10 -4.00977823e-09 3.56491158e-09] [ 1.27307958e-09 7.46465693e-11 9.20342648e-11] [-1.27307958e-09 -7.46465693e-11 9.20342648e-11] [ 7.46465693e-11 -1.27307958e-09 -9.20342648e-11] [-7.46465693e-11 1.27307958e-09 -9.20342648e-11] [-3.06225623e-09 2.68281507e-09 -3.41549609e-09] [ 3.06225623e-09 -2.68281507e-09 -3.41549609e-09] [ 2.68281507e-09 3.06225623e-09 3.41549609e-09] [-2.68281507e-09 -3.06225623e-09 3.41549609e-09] [ 2.81248586e-09 -3.13667532e-09 -3.54185054e-09] [-2.81248586e-09 3.13667532e-09 -3.54185054e-09] [-3.13667532e-09 -2.81248586e-09 3.54185054e-09] [ 3.13667532e-09 2.81248586e-09 3.54185054e-09] [-2.98440830e-09 -8.06775070e-10 4.84974186e-10] [ 2.98440830e-09 8.06775070e-10 4.84974186e-10] [-8.06775070e-10 2.98440830e-09 -4.84974186e-10] [ 8.06775070e-10 -2.98440830e-09 -4.84974186e-10]] stress = [ 4.53896025e-10 4.53896025e-10 1.49093320e-10 -4.57751100e-30 1.25142031e-41 -1.84206753e-37] energy per atom = -3.1802004847359537 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0