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: EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_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 17:34:15 -167.518574 1.7983 BFGS: 1 17:34:15 -167.747298 1.7424 BFGS: 2 17:34:15 -168.151622 1.6250 BFGS: 3 17:34:15 -168.507323 1.4975 BFGS: 4 17:34:15 -168.817076 1.3613 BFGS: 5 17:34:16 -169.083869 1.2174 BFGS: 6 17:34:16 -169.310994 1.0671 BFGS: 7 17:34:16 -169.501946 0.9114 BFGS: 8 17:34:16 -169.660310 0.7513 BFGS: 9 17:34:16 -169.789659 0.5879 BFGS: 10 17:34:16 -169.893516 0.4454 BFGS: 11 17:34:16 -169.975451 0.4388 BFGS: 12 17:34:16 -170.039465 0.4056 BFGS: 13 17:34:16 -170.091087 0.3583 BFGS: 14 17:34:16 -170.136358 0.3286 BFGS: 15 17:34:16 -170.182390 0.2917 BFGS: 16 17:34:16 -170.236344 0.3696 BFGS: 17 17:34:16 -170.271250 0.4050 BFGS: 18 17:34:16 -170.308481 0.3730 BFGS: 19 17:34:16 -170.358113 0.3390 BFGS: 20 17:34:16 -170.409893 0.3616 BFGS: 21 17:34:16 -170.446299 0.3650 BFGS: 22 17:34:16 -170.474790 0.4119 BFGS: 23 17:34:16 -170.501532 0.3848 BFGS: 24 17:34:16 -170.532245 0.3076 BFGS: 25 17:34:16 -170.558070 0.2256 BFGS: 26 17:34:16 -170.573721 0.2264 BFGS: 27 17:34:16 -170.583916 0.2686 BFGS: 28 17:34:16 -170.595071 0.2785 BFGS: 29 17:34:16 -170.606580 0.2497 BFGS: 30 17:34:16 -170.618198 0.2256 BFGS: 31 17:34:16 -170.631335 0.2050 BFGS: 32 17:34:16 -170.645069 0.1645 BFGS: 33 17:34:16 -170.655392 0.1108 BFGS: 34 17:34:16 -170.661153 0.0940 BFGS: 35 17:34:16 -170.664326 0.0839 BFGS: 36 17:34:16 -170.667471 0.0952 BFGS: 37 17:34:16 -170.670637 0.0854 BFGS: 38 17:34:16 -170.672351 0.0588 BFGS: 39 17:34:16 -170.672915 0.0408 BFGS: 40 17:34:16 -170.673225 0.0324 BFGS: 41 17:34:16 -170.673627 0.0303 BFGS: 42 17:34:16 -170.674008 0.0297 BFGS: 43 17:34:16 -170.674234 0.0219 BFGS: 44 17:34:16 -170.674344 0.0169 BFGS: 45 17:34:16 -170.674449 0.0195 BFGS: 46 17:34:16 -170.674592 0.0207 BFGS: 47 17:34:16 -170.674721 0.0176 BFGS: 48 17:34:16 -170.674794 0.0129 BFGS: 49 17:34:16 -170.674842 0.0117 BFGS: 50 17:34:16 -170.674907 0.0121 BFGS: 51 17:34:16 -170.674994 0.0118 BFGS: 52 17:34:16 -170.675071 0.0101 BFGS: 53 17:34:16 -170.675115 0.0096 BFGS: 54 17:34:16 -170.675142 0.0076 BFGS: 55 17:34:16 -170.675171 0.0060 BFGS: 56 17:34:16 -170.675199 0.0049 BFGS: 57 17:34:16 -170.675215 0.0051 BFGS: 58 17:34:16 -170.675221 0.0038 BFGS: 59 17:34:16 -170.675224 0.0023 BFGS: 60 17:34:16 -170.675226 0.0014 BFGS: 61 17:34:17 -170.675228 0.0016 BFGS: 62 17:34:17 -170.675229 0.0014 BFGS: 63 17:34:17 -170.675229 0.0010 BFGS: 64 17:34:17 -170.675230 0.0008 BFGS: 65 17:34:17 -170.675230 0.0005 BFGS: 66 17:34:17 -170.675230 0.0004 BFGS: 67 17:34:17 -170.675230 0.0004 BFGS: 68 17:34:17 -170.675230 0.0003 BFGS: 69 17:34:17 -170.675230 0.0002 BFGS: 70 17:34:17 -170.675230 0.0001 BFGS: 71 17:34:17 -170.675230 0.0001 BFGS: 72 17:34:17 -170.675230 0.0001 BFGS: 73 17:34:17 -170.675230 0.0000 BFGS: 74 17:34:17 -170.675230 0.0000 BFGS: 75 17:34:17 -170.675230 0.0000 BFGS: 76 17:34:17 -170.675230 0.0000 BFGS: 77 17:34:17 -170.675230 0.0000 BFGS: 78 17:34:17 -170.675230 0.0000 BFGS: 79 17:34:17 -170.675230 0.0000 BFGS: 80 17:34:17 -170.675230 0.0000 BFGS: 81 17:34:17 -170.675230 0.0000 BFGS: 82 17:34:17 -170.675230 0.0000 BFGS: 83 17:34:17 -170.675230 0.0000 BFGS: 84 17:34:17 -170.675230 0.0000 BFGS: 85 17:34:17 -170.675230 0.0000 BFGS: 86 17:34:17 -170.675230 0.0000 BFGS: 87 17:34:17 -170.675230 0.0000 BFGS: 88 17:34:17 -170.675230 0.0000 BFGS: 89 17:34:17 -170.675230 0.0000 BFGS: 90 17:34:17 -170.675230 0.0000 BFGS: 91 17:34:17 -170.675230 0.0000 BFGS: 92 17:34:17 -170.675230 0.0000 BFGS: 93 17:34:17 -170.675230 0.0000 BFGS: 94 17:34:17 -170.675230 0.0000 BFGS: 95 17:34:17 -170.675230 0.0000 BFGS: 96 17:34:17 -170.675230 0.0000 BFGS: 97 17:34:17 -170.675230 0.0000 BFGS: 98 17:34:17 -170.675230 0.0000 BFGS: 99 17:34:17 -170.675230 0.0000 BFGS: 100 17:34:17 -170.675230 0.0000 BFGS: 101 17:34:17 -170.675230 0.0000 BFGS: 102 17:34:17 -170.675230 0.0000 BFGS: 103 17:34:17 -170.675230 0.0000 BFGS: 104 17:34:17 -170.675230 0.0000 BFGS: 105 17:34:17 -170.675230 0.0000 BFGS: 106 17:34:17 -170.675230 0.0000 BFGS: 107 17:34:17 -170.675230 0.0000 BFGS: 108 17:34:17 -170.675230 0.0000 BFGS: 109 17:34:17 -170.675230 0.0000 BFGS: 110 17:34:17 -170.675230 0.0000 BFGS: 111 17:34:17 -170.675230 0.0000 BFGS: 112 17:34:17 -170.675230 0.0000 BFGS: 113 17:34:17 -170.675230 0.0000 BFGS: 114 17:34:17 -170.675230 0.0000 BFGS: 115 17:34:17 -170.675230 0.0000 BFGS: 116 17:34:17 -170.675230 0.0000 BFGS: 117 17:34:17 -170.675230 0.0000 BFGS: 118 17:34:17 -170.675230 0.0000 BFGS: 119 17:34:17 -170.675230 0.0000 BFGS: 120 17:34:17 -170.675230 0.0000 BFGS: 121 17:34:17 -170.675230 0.0000 Minimization converged after 121 steps. Maximum force component: 9.757225171735219e-09 eV/Angstrom Maximum stress component: 4.2890086407106e-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 = [[0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 3.99693253e-35 2.50000000e-01] [7.32253408e-01 8.55804148e-01 2.50000000e-01] [2.67746592e-01 1.44195852e-01 2.50000000e-01] [8.55804148e-01 2.67746592e-01 7.50000000e-01] [1.44195852e-01 7.32253408e-01 7.50000000e-01] [2.99050190e-01 7.95568821e-01 2.50000000e-01] [7.00949810e-01 2.04431179e-01 2.50000000e-01] [7.95568821e-01 7.00949810e-01 7.50000000e-01] [2.04431179e-01 2.99050190e-01 7.50000000e-01] [9.91682809e-01 1.83137613e-01 2.50000000e-01] [8.31719131e-03 8.16862387e-01 2.50000000e-01] [1.83137613e-01 8.31719131e-03 7.50000000e-01] [8.16862387e-01 9.91682809e-01 7.50000000e-01] [4.53423328e-01 3.60983539e-01 2.50000000e-01] [5.46576672e-01 6.39016461e-01 2.50000000e-01] [3.60983539e-01 5.46576672e-01 7.50000000e-01] [6.39016461e-01 4.53423328e-01 7.50000000e-01] [1.75217003e-01 5.00539444e-01 2.50000000e-01] [8.24782997e-01 4.99460556e-01 2.50000000e-01] [5.00539444e-01 8.24782997e-01 7.50000000e-01] [4.99460556e-01 1.75217003e-01 7.50000000e-01]] cellpar = Cell([[9.335882563487909, -5.799879386338335e-19, -3.7844911810643853e-35], [5.799879386338329e-19, 9.335882563487926, -5.615135975038984e-19], [2.0045400679736718e-35, -3.2807119299837685e-19, 4.621166812545155]]) forces = [[-9.20589096e-31 -4.05795083e-28 5.69004051e-09] [-2.46818924e-44 4.03953905e-28 -5.69004051e-09] [ 5.83839370e-10 -3.20347867e-09 -1.53689029e-09] [-5.83839370e-10 3.20347867e-09 -1.53689029e-09] [-3.20347867e-09 -5.83839370e-10 1.53689029e-09] [ 3.20347867e-09 5.83839370e-10 1.53689029e-09] [ 1.40552385e-09 2.86363190e-09 3.84695528e-09] [-1.40552385e-09 -2.86363190e-09 3.84695528e-09] [ 2.86363190e-09 -1.40552385e-09 -3.84695528e-09] [-2.86363190e-09 1.40552385e-09 -3.84695528e-09] [-2.12415158e-09 6.87755116e-10 -1.18854936e-09] [ 2.12415158e-09 -6.87755116e-10 -1.18854936e-09] [ 6.87755116e-10 2.12415158e-09 1.18854936e-09] [-6.87755116e-10 -2.12415158e-09 1.18854936e-09] [-5.91522640e-12 6.65118009e-10 9.75722517e-09] [ 5.91522640e-12 -6.65118009e-10 9.75722517e-09] [ 6.65118009e-10 5.91522640e-12 -9.75722517e-09] [-6.65118009e-10 -5.91522640e-12 -9.75722517e-09] [-4.53415665e-09 4.71857929e-10 -4.43931111e-09] [ 4.53415665e-09 -4.71857929e-10 -4.43931111e-09] [ 4.71857929e-10 4.53415665e-09 4.43931111e-09] [-4.71857929e-10 -4.53415665e-09 4.43931111e-09]] stress = [ 4.28900864e-11 4.28900864e-11 4.19028904e-13 -6.19033159e-28 -1.85600515e-46 2.46081734e-46] energy per atom = -7.757965003742462 =============================================== 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.