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 16:46:05 -167.518574 1.798264 BFGS: 1 16:46:05 -167.747298 1.742447 BFGS: 2 16:46:05 -168.151622 1.624973 BFGS: 3 16:46:05 -168.507323 1.497510 BFGS: 4 16:46:05 -168.817076 1.361273 BFGS: 5 16:46:06 -169.083869 1.217427 BFGS: 6 16:46:06 -169.310994 1.067084 BFGS: 7 16:46:06 -169.501946 0.911354 BFGS: 8 16:46:06 -169.660310 0.751311 BFGS: 9 16:46:06 -169.789659 0.587872 BFGS: 10 16:46:06 -169.893516 0.445364 BFGS: 11 16:46:06 -169.975451 0.438810 BFGS: 12 16:46:06 -170.039465 0.405569 BFGS: 13 16:46:06 -170.091087 0.358286 BFGS: 14 16:46:06 -170.136358 0.328621 BFGS: 15 16:46:06 -170.182390 0.291726 BFGS: 16 16:46:06 -170.236344 0.369582 BFGS: 17 16:46:06 -170.271250 0.404962 BFGS: 18 16:46:06 -170.308481 0.373045 BFGS: 19 16:46:06 -170.358113 0.338952 BFGS: 20 16:46:06 -170.409893 0.361637 BFGS: 21 16:46:06 -170.446299 0.365018 BFGS: 22 16:46:06 -170.474790 0.411932 BFGS: 23 16:46:06 -170.501532 0.384770 BFGS: 24 16:46:07 -170.532245 0.307640 BFGS: 25 16:46:07 -170.558070 0.225562 BFGS: 26 16:46:07 -170.573721 0.226371 BFGS: 27 16:46:07 -170.583916 0.268637 BFGS: 28 16:46:07 -170.595071 0.278490 BFGS: 29 16:46:07 -170.606580 0.249696 BFGS: 30 16:46:07 -170.618198 0.225596 BFGS: 31 16:46:07 -170.631335 0.205019 BFGS: 32 16:46:07 -170.645069 0.164501 BFGS: 33 16:46:07 -170.655392 0.110787 BFGS: 34 16:46:07 -170.661153 0.093979 BFGS: 35 16:46:07 -170.664326 0.083949 BFGS: 36 16:46:07 -170.667471 0.095182 BFGS: 37 16:46:07 -170.670637 0.085397 BFGS: 38 16:46:07 -170.672351 0.058804 BFGS: 39 16:46:07 -170.672915 0.040809 BFGS: 40 16:46:07 -170.673225 0.032412 BFGS: 41 16:46:07 -170.673627 0.030321 BFGS: 42 16:46:08 -170.674008 0.029733 BFGS: 43 16:46:08 -170.674234 0.021858 BFGS: 44 16:46:08 -170.674344 0.016905 BFGS: 45 16:46:08 -170.674449 0.019455 BFGS: 46 16:46:08 -170.674592 0.020694 BFGS: 47 16:46:08 -170.674721 0.017601 BFGS: 48 16:46:08 -170.674794 0.012934 BFGS: 49 16:46:08 -170.674842 0.011673 BFGS: 50 16:46:08 -170.674907 0.012070 BFGS: 51 16:46:08 -170.674994 0.011766 BFGS: 52 16:46:08 -170.675071 0.010074 BFGS: 53 16:46:08 -170.675115 0.009608 BFGS: 54 16:46:08 -170.675142 0.007644 BFGS: 55 16:46:08 -170.675171 0.005950 BFGS: 56 16:46:08 -170.675199 0.004913 BFGS: 57 16:46:08 -170.675215 0.005120 BFGS: 58 16:46:08 -170.675221 0.003849 BFGS: 59 16:46:08 -170.675224 0.002310 BFGS: 60 16:46:08 -170.675226 0.001442 BFGS: 61 16:46:08 -170.675228 0.001642 BFGS: 62 16:46:08 -170.675229 0.001410 BFGS: 63 16:46:08 -170.675229 0.001016 BFGS: 64 16:46:08 -170.675230 0.000816 BFGS: 65 16:46:08 -170.675230 0.000504 BFGS: 66 16:46:08 -170.675230 0.000426 BFGS: 67 16:46:08 -170.675230 0.000362 BFGS: 68 16:46:08 -170.675230 0.000324 BFGS: 69 16:46:08 -170.675230 0.000210 BFGS: 70 16:46:08 -170.675230 0.000096 BFGS: 71 16:46:08 -170.675230 0.000070 BFGS: 72 16:46:08 -170.675230 0.000059 BFGS: 73 16:46:08 -170.675230 0.000037 BFGS: 74 16:46:08 -170.675230 0.000039 BFGS: 75 16:46:08 -170.675230 0.000034 BFGS: 76 16:46:08 -170.675230 0.000025 BFGS: 77 16:46:08 -170.675230 0.000018 BFGS: 78 16:46:09 -170.675230 0.000015 BFGS: 79 16:46:09 -170.675230 0.000010 BFGS: 80 16:46:09 -170.675230 0.000010 BFGS: 81 16:46:09 -170.675230 0.000009 BFGS: 82 16:46:09 -170.675230 0.000009 BFGS: 83 16:46:09 -170.675230 0.000007 BFGS: 84 16:46:09 -170.675230 0.000002 BFGS: 85 16:46:09 -170.675230 0.000000 BFGS: 86 16:46:09 -170.675230 0.000000 BFGS: 87 16:46:09 -170.675230 0.000000 BFGS: 88 16:46:09 -170.675230 0.000000 BFGS: 89 16:46:09 -170.675230 0.000000 BFGS: 90 16:46:09 -170.675230 0.000000 BFGS: 91 16:46:09 -170.675230 0.000000 BFGS: 92 16:46:09 -170.675230 0.000000 BFGS: 93 16:46:09 -170.675230 0.000000 BFGS: 94 16:46:09 -170.675230 0.000000 BFGS: 95 16:46:09 -170.675230 0.000000 BFGS: 96 16:46:09 -170.675230 0.000000 BFGS: 97 16:46:09 -170.675230 0.000000 BFGS: 98 16:46:09 -170.675230 0.000000 BFGS: 99 16:46:09 -170.675230 0.000000 BFGS: 100 16:46:09 -170.675230 0.000000 BFGS: 101 16:46:09 -170.675230 0.000000 BFGS: 102 16:46:09 -170.675230 0.000000 BFGS: 103 16:46:09 -170.675230 0.000000 BFGS: 104 16:46:09 -170.675230 0.000000 BFGS: 105 16:46:09 -170.675230 0.000000 BFGS: 106 16:46:09 -170.675230 0.000000 BFGS: 107 16:46:09 -170.675230 0.000000 BFGS: 108 16:46:09 -170.675230 0.000000 BFGS: 109 16:46:09 -170.675230 0.000000 BFGS: 110 16:46:09 -170.675230 0.000000 BFGS: 111 16:46:09 -170.675230 0.000000 BFGS: 112 16:46:09 -170.675230 0.000000 BFGS: 113 16:46:09 -170.675230 0.000000 BFGS: 114 16:46:09 -170.675230 0.000000 BFGS: 115 16:46:09 -170.675230 0.000000 BFGS: 116 16:46:09 -170.675230 0.000000 BFGS: 117 16:46:09 -170.675230 0.000000 BFGS: 118 16:46:09 -170.675230 0.000000 BFGS: 119 16:46:09 -170.675230 0.000000 BFGS: 120 16:46:09 -170.675230 0.000000 BFGS: 121 16:46:09 -170.675230 0.000000 Minimization converged after 121 steps. Maximum force component: 9.757220691228299e-09 eV/Angstrom Maximum stress component: 4.2889713185748404e-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. 0.5 0.75 ] [0.5 0. 0.25 ] [0.73225341 0.85580415 0.25 ] [0.26774659 0.14419585 0.25 ] [0.85580415 0.26774659 0.75 ] [0.14419585 0.73225341 0.75 ] [0.29905019 0.79556882 0.25 ] [0.70094981 0.20443118 0.25 ] [0.79556882 0.70094981 0.75 ] [0.20443118 0.29905019 0.75 ] [0.99168281 0.18313761 0.25 ] [0.00831719 0.81686239 0.25 ] [0.18313761 0.00831719 0.75 ] [0.81686239 0.99168281 0.75 ] [0.45342333 0.36098354 0.25 ] [0.54657667 0.63901646 0.25 ] [0.36098354 0.54657667 0.75 ] [0.63901646 0.45342333 0.75 ] [0.175217 0.50053944 0.25 ] [0.824783 0.49946056 0.25 ] [0.50053944 0.824783 0.75 ] [0.49946056 0.175217 0.75 ]] cellpar = Cell([[9.33588256348791, 1.2159152700091717e-18, -5.873286587567441e-35], [-1.2159152700091717e-18, 9.335882563487921, -1.3823219614467172e-18], [3.070845776399572e-35, -7.349960513621424e-19, 4.621166812545156]]) forces = [[-1.84117819e-30 -9.05921089e-28 5.69004183e-09] [-3.78113183e-44 9.05000500e-28 -5.69004183e-09] [ 5.83853324e-10 -3.20347854e-09 -1.53689243e-09] [-5.83853324e-10 3.20347854e-09 -1.53689243e-09] [-3.20347854e-09 -5.83853324e-10 1.53689243e-09] [ 3.20347854e-09 5.83853324e-10 1.53689243e-09] [ 1.40552603e-09 2.86363416e-09 3.84695044e-09] [-1.40552603e-09 -2.86363416e-09 3.84695044e-09] [ 2.86363416e-09 -1.40552603e-09 -3.84695044e-09] [-2.86363416e-09 1.40552603e-09 -3.84695044e-09] [-2.12414225e-09 6.87753150e-10 -1.18855098e-09] [ 2.12414225e-09 -6.87753150e-10 -1.18855098e-09] [ 6.87753150e-10 2.12414225e-09 1.18855098e-09] [-6.87753150e-10 -2.12414225e-09 1.18855098e-09] [-5.91267427e-12 6.65124117e-10 9.75722069e-09] [ 5.91267427e-12 -6.65124117e-10 9.75722069e-09] [ 6.65124117e-10 5.91267427e-12 -9.75722069e-09] [-6.65124117e-10 -5.91267427e-12 -9.75722069e-09] [-4.53415978e-09 4.71858634e-10 -4.43931543e-09] [ 4.53415978e-09 -4.71858634e-10 -4.43931543e-09] [ 4.71858634e-10 4.53415978e-09 4.43931543e-09] [-4.71858634e-10 -4.53415978e-09 4.43931543e-09]] stress = [ 4.28897132e-11 4.28897132e-11 4.19035520e-13 -6.08731709e-28 -5.71404202e-34 2.27088984e-46] energy per atom = -7.757965003742459 =============================================== 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.