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 09:52:01 -167.518574 1.798264 BFGS: 1 09:52:01 -167.747298 1.742447 BFGS: 2 09:52:01 -168.151622 1.624973 BFGS: 3 09:52:01 -168.507323 1.497510 BFGS: 4 09:52:01 -168.817076 1.361273 BFGS: 5 09:52:01 -169.083869 1.217427 BFGS: 6 09:52:01 -169.310994 1.067084 BFGS: 7 09:52:01 -169.501946 0.911354 BFGS: 8 09:52:02 -169.660310 0.751311 BFGS: 9 09:52:02 -169.789659 0.587872 BFGS: 10 09:52:02 -169.893516 0.445364 BFGS: 11 09:52:02 -169.975451 0.438810 BFGS: 12 09:52:02 -170.039465 0.405569 BFGS: 13 09:52:02 -170.091087 0.358286 BFGS: 14 09:52:02 -170.136358 0.328621 BFGS: 15 09:52:02 -170.182390 0.291726 BFGS: 16 09:52:02 -170.236344 0.369582 BFGS: 17 09:52:02 -170.271250 0.404962 BFGS: 18 09:52:02 -170.308481 0.373045 BFGS: 19 09:52:02 -170.358113 0.338952 BFGS: 20 09:52:03 -170.409893 0.361637 BFGS: 21 09:52:03 -170.446299 0.365018 BFGS: 22 09:52:03 -170.474790 0.411932 BFGS: 23 09:52:03 -170.501532 0.384770 BFGS: 24 09:52:03 -170.532245 0.307640 BFGS: 25 09:52:03 -170.558070 0.225562 BFGS: 26 09:52:03 -170.573721 0.226371 BFGS: 27 09:52:03 -170.583916 0.268637 BFGS: 28 09:52:03 -170.595071 0.278490 BFGS: 29 09:52:03 -170.606580 0.249696 BFGS: 30 09:52:03 -170.618198 0.225596 BFGS: 31 09:52:04 -170.631335 0.205019 BFGS: 32 09:52:04 -170.645069 0.164501 BFGS: 33 09:52:04 -170.655392 0.110787 BFGS: 34 09:52:04 -170.661153 0.093979 BFGS: 35 09:52:04 -170.664326 0.083949 BFGS: 36 09:52:04 -170.667471 0.095182 BFGS: 37 09:52:04 -170.670637 0.085397 BFGS: 38 09:52:04 -170.672351 0.058804 BFGS: 39 09:52:04 -170.672915 0.040809 BFGS: 40 09:52:04 -170.673225 0.032412 BFGS: 41 09:52:04 -170.673627 0.030321 BFGS: 42 09:52:04 -170.674008 0.029733 BFGS: 43 09:52:04 -170.674234 0.021858 BFGS: 44 09:52:04 -170.674344 0.016905 BFGS: 45 09:52:04 -170.674449 0.019455 BFGS: 46 09:52:04 -170.674592 0.020694 BFGS: 47 09:52:04 -170.674721 0.017601 BFGS: 48 09:52:04 -170.674794 0.012934 BFGS: 49 09:52:04 -170.674842 0.011673 BFGS: 50 09:52:04 -170.674907 0.012070 BFGS: 51 09:52:04 -170.674994 0.011766 BFGS: 52 09:52:04 -170.675071 0.010074 BFGS: 53 09:52:04 -170.675115 0.009608 BFGS: 54 09:52:04 -170.675142 0.007644 BFGS: 55 09:52:04 -170.675171 0.005950 BFGS: 56 09:52:04 -170.675199 0.004913 BFGS: 57 09:52:04 -170.675215 0.005120 BFGS: 58 09:52:04 -170.675221 0.003849 BFGS: 59 09:52:04 -170.675224 0.002310 BFGS: 60 09:52:05 -170.675226 0.001442 BFGS: 61 09:52:05 -170.675228 0.001642 BFGS: 62 09:52:05 -170.675229 0.001410 BFGS: 63 09:52:05 -170.675229 0.001016 BFGS: 64 09:52:05 -170.675230 0.000816 BFGS: 65 09:52:05 -170.675230 0.000504 BFGS: 66 09:52:05 -170.675230 0.000426 BFGS: 67 09:52:05 -170.675230 0.000362 BFGS: 68 09:52:05 -170.675230 0.000324 BFGS: 69 09:52:05 -170.675230 0.000210 BFGS: 70 09:52:05 -170.675230 0.000096 BFGS: 71 09:52:05 -170.675230 0.000070 BFGS: 72 09:52:06 -170.675230 0.000059 BFGS: 73 09:52:06 -170.675230 0.000037 BFGS: 74 09:52:06 -170.675230 0.000039 BFGS: 75 09:52:06 -170.675230 0.000034 BFGS: 76 09:52:06 -170.675230 0.000025 BFGS: 77 09:52:06 -170.675230 0.000018 BFGS: 78 09:52:06 -170.675230 0.000015 BFGS: 79 09:52:06 -170.675230 0.000010 BFGS: 80 09:52:06 -170.675230 0.000010 BFGS: 81 09:52:06 -170.675230 0.000009 BFGS: 82 09:52:06 -170.675230 0.000009 BFGS: 83 09:52:06 -170.675230 0.000007 BFGS: 84 09:52:06 -170.675230 0.000002 BFGS: 85 09:52:06 -170.675230 0.000000 BFGS: 86 09:52:06 -170.675230 0.000000 BFGS: 87 09:52:07 -170.675230 0.000000 BFGS: 88 09:52:07 -170.675230 0.000000 BFGS: 89 09:52:07 -170.675230 0.000000 BFGS: 90 09:52:07 -170.675230 0.000000 BFGS: 91 09:52:07 -170.675230 0.000000 BFGS: 92 09:52:07 -170.675230 0.000000 BFGS: 93 09:52:07 -170.675230 0.000000 BFGS: 94 09:52:07 -170.675230 0.000000 BFGS: 95 09:52:07 -170.675230 0.000000 BFGS: 96 09:52:07 -170.675230 0.000000 BFGS: 97 09:52:07 -170.675230 0.000000 BFGS: 98 09:52:07 -170.675230 0.000000 BFGS: 99 09:52:07 -170.675230 0.000000 BFGS: 100 09:52:08 -170.675230 0.000000 BFGS: 101 09:52:08 -170.675230 0.000000 BFGS: 102 09:52:08 -170.675230 0.000000 BFGS: 103 09:52:08 -170.675230 0.000000 BFGS: 104 09:52:08 -170.675230 0.000000 BFGS: 105 09:52:08 -170.675230 0.000000 BFGS: 106 09:52:08 -170.675230 0.000000 BFGS: 107 09:52:08 -170.675230 0.000000 BFGS: 108 09:52:08 -170.675230 0.000000 BFGS: 109 09:52:08 -170.675230 0.000000 BFGS: 110 09:52:08 -170.675230 0.000000 BFGS: 111 09:52:09 -170.675230 0.000000 BFGS: 112 09:52:09 -170.675230 0.000000 BFGS: 113 09:52:09 -170.675230 0.000000 BFGS: 114 09:52:09 -170.675230 0.000000 BFGS: 115 09:52:09 -170.675230 0.000000 BFGS: 116 09:52:09 -170.675230 0.000000 BFGS: 117 09:52:09 -170.675230 0.000000 BFGS: 118 09:52:09 -170.675230 0.000000 BFGS: 119 09:52:09 -170.675230 0.000000 BFGS: 120 09:52:09 -170.675230 0.000000 BFGS: 121 09:52:09 -170.675230 0.000000 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.