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 17:47:23 -251.668013 1.304323 BFGS: 1 17:47:23 -251.815298 1.267335 BFGS: 2 17:47:23 -252.132197 1.162133 BFGS: 3 17:47:23 -252.366478 1.051223 BFGS: 4 17:47:23 -252.540993 0.943292 BFGS: 5 17:47:23 -252.674992 0.831894 BFGS: 6 17:47:23 -252.779175 0.715383 BFGS: 7 17:47:23 -252.862427 0.603020 BFGS: 8 17:47:23 -252.931301 0.487474 BFGS: 9 17:47:23 -252.989735 0.438357 BFGS: 10 17:47:23 -253.039939 0.349376 BFGS: 11 17:47:23 -253.082056 0.249466 BFGS: 12 17:47:23 -253.108527 0.145083 BFGS: 13 17:47:23 -253.119236 0.141066 BFGS: 14 17:47:23 -253.125290 0.117187 BFGS: 15 17:47:23 -253.127886 0.110126 BFGS: 16 17:47:24 -253.132194 0.111918 BFGS: 17 17:47:24 -253.137084 0.105363 BFGS: 18 17:47:24 -253.141790 0.114424 BFGS: 19 17:47:24 -253.145436 0.127356 BFGS: 20 17:47:24 -253.149350 0.156932 BFGS: 21 17:47:24 -253.154652 0.174329 BFGS: 22 17:47:24 -253.161641 0.166901 BFGS: 23 17:47:24 -253.170314 0.191429 BFGS: 24 17:47:24 -253.179456 0.202506 BFGS: 25 17:47:24 -253.189916 0.209422 BFGS: 26 17:47:24 -253.201562 0.237223 BFGS: 27 17:47:24 -253.214249 0.259486 BFGS: 28 17:47:24 -253.227885 0.277955 BFGS: 29 17:47:24 -253.242473 0.294970 BFGS: 30 17:47:24 -253.260305 0.310430 BFGS: 31 17:47:25 -253.280722 0.323980 BFGS: 32 17:47:25 -253.303337 0.335955 BFGS: 33 17:47:25 -253.327962 0.354050 BFGS: 34 17:47:25 -253.352666 0.369393 BFGS: 35 17:47:25 -253.377275 0.381910 BFGS: 36 17:47:25 -253.401514 0.408162 BFGS: 37 17:47:25 -253.424934 0.446987 BFGS: 38 17:47:25 -253.447140 0.489294 BFGS: 39 17:47:25 -253.467798 0.533759 BFGS: 40 17:47:26 -253.486691 0.578932 BFGS: 41 17:47:26 -253.503740 0.623372 BFGS: 42 17:47:26 -253.519045 0.665498 BFGS: 43 17:47:26 -253.532886 0.703664 BFGS: 44 17:47:26 -253.545799 0.735981 BFGS: 45 17:47:26 -253.558442 0.760562 BFGS: 46 17:47:26 -253.571204 0.774539 BFGS: 47 17:47:27 -253.588033 0.763107 BFGS: 48 17:47:27 -253.610532 0.718632 BFGS: 49 17:47:27 -253.640775 0.693552 BFGS: 50 17:47:27 -253.658536 0.681306 BFGS: 51 17:47:27 -253.677176 0.722427 BFGS: 52 17:47:27 -253.713452 0.727478 BFGS: 53 17:47:27 -253.740232 0.736610 BFGS: 54 17:47:27 -253.773799 0.708681 BFGS: 55 17:47:27 -253.798071 0.688827 BFGS: 56 17:47:28 -253.823285 0.629812 BFGS: 57 17:47:28 -253.845022 0.608542 BFGS: 58 17:47:28 -253.877053 0.586696 BFGS: 59 17:47:28 -253.901524 0.585889 BFGS: 60 17:47:28 -253.918995 0.513519 BFGS: 61 17:47:28 -253.940648 0.420769 BFGS: 62 17:47:28 -253.955463 0.368211 BFGS: 63 17:47:28 -253.964602 0.344498 BFGS: 64 17:47:28 -253.969457 0.359342 BFGS: 65 17:47:28 -253.975727 0.374095 BFGS: 66 17:47:28 -253.983871 0.386853 BFGS: 67 17:47:29 -253.991740 0.408014 BFGS: 68 17:47:29 -253.998033 0.413754 BFGS: 69 17:47:29 -254.003347 0.408598 BFGS: 70 17:47:29 -254.007752 0.397035 BFGS: 71 17:47:29 -254.010697 0.382874 BFGS: 72 17:47:29 -254.012521 0.370069 BFGS: 73 17:47:29 -254.013908 0.359648 BFGS: 74 17:47:29 -254.014978 0.355331 BFGS: 75 17:47:29 -254.015792 0.357721 BFGS: 76 17:47:29 -254.016412 0.363863 BFGS: 77 17:47:29 -254.016938 0.369970 BFGS: 78 17:47:29 -254.017386 0.372568 BFGS: 79 17:47:30 -254.017738 0.370255 BFGS: 80 17:47:30 -254.018008 0.364978 BFGS: 81 17:47:30 -254.018269 0.359154 BFGS: 82 17:47:30 -254.018623 0.353878 BFGS: 83 17:47:30 -254.019097 0.351846 BFGS: 84 17:47:30 -254.019517 0.355981 BFGS: 85 17:47:30 -254.019721 0.362286 BFGS: 86 17:47:30 -254.019804 0.365746 BFGS: 87 17:47:30 -254.019862 0.367127 BFGS: 88 17:47:30 -254.019913 0.366484 BFGS: 89 17:47:30 -254.019957 0.363918 BFGS: 90 17:47:30 -254.019986 0.360959 BFGS: 91 17:47:30 -254.020006 0.358840 BFGS: 92 17:47:30 -254.020028 0.357487 BFGS: 93 17:47:30 -254.020061 0.357251 BFGS: 94 17:47:30 -254.020102 0.359057 BFGS: 95 17:47:30 -254.020133 0.362315 BFGS: 96 17:47:30 -254.020153 0.364912 BFGS: 97 17:47:30 -254.020170 0.366543 BFGS: 98 17:47:30 -254.020198 0.367596 BFGS: 99 17:47:30 -254.020237 0.367222 BFGS: 100 17:47:30 -254.020274 0.364978 BFGS: 101 17:47:30 -254.020293 0.362621 BFGS: 102 17:47:30 -254.020304 0.361422 BFGS: 103 17:47:30 -254.020318 0.360904 BFGS: 104 17:47:30 -254.020340 0.361472 BFGS: 105 17:47:30 -254.020364 0.363679 BFGS: 106 17:47:30 -254.020377 0.366200 BFGS: 107 17:47:30 -254.020381 0.367329 BFGS: 108 17:47:30 -254.020382 0.367693 BFGS: 109 17:47:30 -254.020382 0.367954 BFGS: 110 17:47:30 -254.020383 0.367978 BFGS: 111 17:47:30 -254.020383 0.368092 BFGS: 112 17:47:30 -254.020384 0.368179 BFGS: 113 17:47:30 -254.020388 0.368370 BFGS: 114 17:47:30 -254.020397 0.368639 BFGS: 115 17:47:30 -254.020421 0.369077 BFGS: 116 17:47:30 -254.020482 0.369729 BFGS: 117 17:47:30 -254.020643 0.370672 BFGS: 118 17:47:30 -254.021063 0.371873 BFGS: 119 17:47:30 -254.022143 0.372490 BFGS: 120 17:47:30 -254.024967 0.370012 BFGS: 121 17:47:30 -254.032197 0.359518 BFGS: 122 17:47:30 -254.048877 0.327632 BFGS: 123 17:47:30 -254.082411 0.325301 BFGS: 124 17:47:30 -254.134801 0.293667 BFGS: 125 17:47:30 -254.177070 0.168147 BFGS: 126 17:47:30 -254.194129 0.087246 BFGS: 127 17:47:30 -254.200492 0.019775 BFGS: 128 17:47:30 -254.200955 0.006105 BFGS: 129 17:47:30 -254.200988 0.002124 BFGS: 130 17:47:30 -254.200990 0.000729 BFGS: 131 17:47:30 -254.200991 0.000119 BFGS: 132 17:47:30 -254.200991 0.000022 BFGS: 133 17:47:31 -254.200991 0.000006 BFGS: 134 17:47:31 -254.200991 0.000002 BFGS: 135 17:47:31 -254.200991 0.000001 BFGS: 136 17:47:31 -254.200991 0.000000 BFGS: 137 17:47:31 -254.200991 0.000000 BFGS: 138 17:47:31 -254.200991 0.000000 Minimization converged after 138 steps. Maximum force component: 4.00976459067476e-09 eV/Angstrom Maximum stress component: 4.538966663053729e-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 0.62273226] [0.5 0. 0.37726774] [0.77161153 0.91965406 0.12183851] [0.22838847 0.08034594 0.12183851] [0.91965406 0.22838847 0.87816149] [0.08034594 0.77161153 0.87816149] [0.29538257 0.72919041 0.31484288] [0.70461743 0.27080959 0.31484288] [0.72919041 0.70461743 0.68515712] [0.27080959 0.29538257 0.68515712] [0.99124752 0.19723255 0.37083242] [0.00875248 0.80276745 0.37083242] [0.19723255 0.00875248 0.62916758] [0.80276745 0.99124752 0.62916758] [0.42172431 0.36643269 0.23528046] [0.57827569 0.63356731 0.23528046] [0.36643269 0.57827569 0.76471954] [0.63356731 0.42172431 0.76471954] [0.14035804 0.44684788 0.13546371] [0.85964196 0.55315212 0.13546371] [0.44684788 0.85964196 0.86453629] [0.55315212 0.14035804 0.86453629]] cellpar = Cell([[8.821559604285262, -6.669969832147708e-11, 4.413322361836814e-30], [6.669969832147711e-11, 8.821559604285259, -2.1293036339631345e-18], [-1.1123123460940719e-29, -9.87178433484996e-19, 5.128656540205125]]) forces = [[-4.54420242e-39 -4.03298465e-28 2.09524362e-09] [ 4.54255814e-39 4.03080997e-28 -2.09524362e-09] [-4.00976459e-09 2.01424392e-10 -3.56494318e-09] [ 4.00976459e-09 -2.01424392e-10 -3.56494318e-09] [ 2.01424392e-10 4.00976459e-09 3.56494318e-09] [-2.01424392e-10 -4.00976459e-09 3.56494318e-09] [ 1.27306752e-09 7.46626025e-11 9.20256731e-11] [-1.27306752e-09 -7.46626025e-11 9.20256731e-11] [ 7.46626025e-11 -1.27306752e-09 -9.20256731e-11] [-7.46626025e-11 1.27306752e-09 -9.20256731e-11] [-3.06225291e-09 2.68281556e-09 -3.41552207e-09] [ 3.06225291e-09 -2.68281556e-09 -3.41552207e-09] [ 2.68281556e-09 3.06225291e-09 3.41552207e-09] [-2.68281556e-09 -3.06225291e-09 3.41552207e-09] [ 2.81248884e-09 -3.13667252e-09 -3.54185793e-09] [-2.81248884e-09 3.13667252e-09 -3.54185793e-09] [-3.13667252e-09 -2.81248884e-09 3.54185793e-09] [ 3.13667252e-09 2.81248884e-09 3.54185793e-09] [-2.98442577e-09 -8.06781551e-10 4.84958500e-10] [ 2.98442577e-09 8.06781551e-10 4.84958500e-10] [-8.06781551e-10 2.98442577e-09 -4.84958500e-10] [ 8.06781551e-10 -2.98442577e-09 -4.84958500e-10]] stress = [4.53896666e-10 4.53896666e-10 1.49094695e-10 1.92468942e-26 2.17952388e-33 3.24328980e-37] energy per atom = -3.1802004847359586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0