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 17:35:55 -251.668013 1.3043 BFGS: 1 17:35:55 -251.815298 1.2673 BFGS: 2 17:35:55 -252.132197 1.1621 BFGS: 3 17:35:55 -252.366478 1.0512 BFGS: 4 17:35:55 -252.540993 0.9433 BFGS: 5 17:35:55 -252.674992 0.8319 BFGS: 6 17:35:55 -252.779175 0.7154 BFGS: 7 17:35:55 -252.862427 0.6030 BFGS: 8 17:35:55 -252.931301 0.4875 BFGS: 9 17:35:55 -252.989735 0.4384 BFGS: 10 17:35:55 -253.039939 0.3494 BFGS: 11 17:35:55 -253.082056 0.2495 BFGS: 12 17:35:55 -253.108527 0.1451 BFGS: 13 17:35:55 -253.119236 0.1411 BFGS: 14 17:35:55 -253.125290 0.1172 BFGS: 15 17:35:55 -253.127886 0.1101 BFGS: 16 17:35:55 -253.132194 0.1119 BFGS: 17 17:35:55 -253.137084 0.1054 BFGS: 18 17:35:55 -253.141790 0.1144 BFGS: 19 17:35:55 -253.145436 0.1274 BFGS: 20 17:35:55 -253.149350 0.1569 BFGS: 21 17:35:55 -253.154652 0.1743 BFGS: 22 17:35:55 -253.161641 0.1669 BFGS: 23 17:35:55 -253.170314 0.1914 BFGS: 24 17:35:55 -253.179456 0.2025 BFGS: 25 17:35:55 -253.189916 0.2094 BFGS: 26 17:35:55 -253.201562 0.2372 BFGS: 27 17:35:55 -253.214249 0.2595 BFGS: 28 17:35:55 -253.227885 0.2780 BFGS: 29 17:35:55 -253.242473 0.2950 BFGS: 30 17:35:55 -253.260305 0.3104 BFGS: 31 17:35:55 -253.280722 0.3240 BFGS: 32 17:35:55 -253.303337 0.3360 BFGS: 33 17:35:55 -253.327962 0.3541 BFGS: 34 17:35:55 -253.352666 0.3694 BFGS: 35 17:35:55 -253.377275 0.3819 BFGS: 36 17:35:55 -253.401514 0.4082 BFGS: 37 17:35:55 -253.424934 0.4470 BFGS: 38 17:35:55 -253.447140 0.4893 BFGS: 39 17:35:55 -253.467798 0.5338 BFGS: 40 17:35:55 -253.486691 0.5789 BFGS: 41 17:35:55 -253.503740 0.6234 BFGS: 42 17:35:55 -253.519045 0.6655 BFGS: 43 17:35:55 -253.532886 0.7037 BFGS: 44 17:35:55 -253.545799 0.7360 BFGS: 45 17:35:55 -253.558442 0.7606 BFGS: 46 17:35:55 -253.571204 0.7745 BFGS: 47 17:35:55 -253.588033 0.7631 BFGS: 48 17:35:55 -253.610532 0.7186 BFGS: 49 17:35:55 -253.640775 0.6936 BFGS: 50 17:35:55 -253.658536 0.6813 BFGS: 51 17:35:55 -253.677176 0.7224 BFGS: 52 17:35:55 -253.713452 0.7275 BFGS: 53 17:35:55 -253.740232 0.7366 BFGS: 54 17:35:55 -253.773799 0.7087 BFGS: 55 17:35:55 -253.798071 0.6888 BFGS: 56 17:35:55 -253.823285 0.6298 BFGS: 57 17:35:55 -253.845022 0.6085 BFGS: 58 17:35:55 -253.877053 0.5867 BFGS: 59 17:35:55 -253.901524 0.5859 BFGS: 60 17:35:55 -253.918995 0.5135 BFGS: 61 17:35:55 -253.940648 0.4208 BFGS: 62 17:35:55 -253.955463 0.3682 BFGS: 63 17:35:55 -253.964602 0.3445 BFGS: 64 17:35:55 -253.969457 0.3593 BFGS: 65 17:35:55 -253.975727 0.3741 BFGS: 66 17:35:55 -253.983871 0.3869 BFGS: 67 17:35:55 -253.991740 0.4080 BFGS: 68 17:35:55 -253.998033 0.4138 BFGS: 69 17:35:55 -254.003347 0.4086 BFGS: 70 17:35:55 -254.007752 0.3970 BFGS: 71 17:35:55 -254.010697 0.3829 BFGS: 72 17:35:55 -254.012521 0.3701 BFGS: 73 17:35:55 -254.013908 0.3596 BFGS: 74 17:35:55 -254.014978 0.3553 BFGS: 75 17:35:55 -254.015792 0.3577 BFGS: 76 17:35:55 -254.016412 0.3639 BFGS: 77 17:35:55 -254.016938 0.3700 BFGS: 78 17:35:55 -254.017386 0.3726 BFGS: 79 17:35:55 -254.017738 0.3703 BFGS: 80 17:35:55 -254.018008 0.3650 BFGS: 81 17:35:55 -254.018269 0.3592 BFGS: 82 17:35:55 -254.018623 0.3539 BFGS: 83 17:35:55 -254.019097 0.3518 BFGS: 84 17:35:55 -254.019517 0.3560 BFGS: 85 17:35:55 -254.019721 0.3623 BFGS: 86 17:35:55 -254.019804 0.3657 BFGS: 87 17:35:55 -254.019862 0.3671 BFGS: 88 17:35:55 -254.019913 0.3665 BFGS: 89 17:35:55 -254.019957 0.3639 BFGS: 90 17:35:55 -254.019986 0.3610 BFGS: 91 17:35:55 -254.020006 0.3588 BFGS: 92 17:35:55 -254.020028 0.3575 BFGS: 93 17:35:55 -254.020061 0.3573 BFGS: 94 17:35:55 -254.020102 0.3591 BFGS: 95 17:35:56 -254.020133 0.3623 BFGS: 96 17:35:56 -254.020153 0.3649 BFGS: 97 17:35:56 -254.020170 0.3665 BFGS: 98 17:35:56 -254.020198 0.3676 BFGS: 99 17:35:56 -254.020237 0.3672 BFGS: 100 17:35:56 -254.020274 0.3650 BFGS: 101 17:35:56 -254.020293 0.3626 BFGS: 102 17:35:56 -254.020304 0.3614 BFGS: 103 17:35:56 -254.020318 0.3609 BFGS: 104 17:35:56 -254.020340 0.3615 BFGS: 105 17:35:56 -254.020364 0.3637 BFGS: 106 17:35:56 -254.020377 0.3662 BFGS: 107 17:35:56 -254.020381 0.3673 BFGS: 108 17:35:56 -254.020382 0.3677 BFGS: 109 17:35:56 -254.020382 0.3680 BFGS: 110 17:35:56 -254.020383 0.3680 BFGS: 111 17:35:56 -254.020383 0.3681 BFGS: 112 17:35:56 -254.020384 0.3682 BFGS: 113 17:35:56 -254.020388 0.3684 BFGS: 114 17:35:56 -254.020397 0.3686 BFGS: 115 17:35:56 -254.020421 0.3691 BFGS: 116 17:35:56 -254.020482 0.3697 BFGS: 117 17:35:56 -254.020643 0.3707 BFGS: 118 17:35:56 -254.021063 0.3719 BFGS: 119 17:35:56 -254.022143 0.3725 BFGS: 120 17:35:56 -254.024967 0.3700 BFGS: 121 17:35:56 -254.032197 0.3595 BFGS: 122 17:35:56 -254.048877 0.3276 BFGS: 123 17:35:56 -254.082411 0.3253 BFGS: 124 17:35:56 -254.134801 0.2937 BFGS: 125 17:35:56 -254.177070 0.1681 BFGS: 126 17:35:56 -254.194129 0.0872 BFGS: 127 17:35:56 -254.200492 0.0198 BFGS: 128 17:35:56 -254.200955 0.0061 BFGS: 129 17:35:56 -254.200988 0.0021 BFGS: 130 17:35:56 -254.200990 0.0007 BFGS: 131 17:35:56 -254.200991 0.0001 BFGS: 132 17:35:56 -254.200991 0.0000 BFGS: 133 17:35:56 -254.200991 0.0000 BFGS: 134 17:35:56 -254.200991 0.0000 BFGS: 135 17:35:56 -254.200991 0.0000 BFGS: 136 17:35:56 -254.200991 0.0000 BFGS: 137 17:35:56 -254.200991 0.0000 BFGS: 138 17:35:56 -254.200991 0.0000 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