element(s): ['C', 'Fe'] AFLOW prototype label: AB3_tI32_82_g_3g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9456', '0.48896664', '0.79458244', '0.53940358', '0.48029197', '0.48155879', '0.85780249', '0.021213894', '0.28349347', '0.67919717', '0.27391477', '0.6055782', '0.41515857', '0.74880071'] model name: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.29458244 0.53940358 0.73029197] [0.48155879 0.35780249 0.77121389] [0.78349347 0.67919717 0.52391477] [0.1055782 0.41515857 0.99880071]] spacegroup = 82 cell = [[8.9456, 0, 0], [0, 8.9456, 0], [0, 0, 4.3741]] ========================================= Step Time Energy fmax BFGS: 0 16:54:15 -117.717581 3.725462 BFGS: 1 16:54:16 -120.500686 3.873988 BFGS: 2 16:54:16 -122.129520 3.456491 BFGS: 3 16:54:16 -124.117468 2.301210 BFGS: 4 16:54:16 -126.933453 8.032857 BFGS: 5 16:54:16 -126.312056 5.124780 BFGS: 6 16:54:16 -128.095095 2.977432 BFGS: 7 16:54:16 -129.325121 1.581268 BFGS: 8 16:54:17 -128.447994 8.008932 BFGS: 9 16:54:17 -129.729084 0.977891 BFGS: 10 16:54:17 -129.839412 1.044642 BFGS: 11 16:54:17 -129.997886 0.743837 BFGS: 12 16:54:17 -130.110657 0.924596 BFGS: 13 16:54:17 -130.226592 1.083439 BFGS: 14 16:54:17 -130.352023 1.352129 BFGS: 15 16:54:18 -130.480794 1.551710 BFGS: 16 16:54:18 -130.612005 1.758106 BFGS: 17 16:54:18 -130.742836 2.029808 BFGS: 18 16:54:18 -130.872606 2.274660 BFGS: 19 16:54:19 -131.001443 2.485513 BFGS: 20 16:54:19 -131.128948 2.640333 BFGS: 21 16:54:19 -131.254784 2.721564 BFGS: 22 16:54:19 -131.378985 2.710642 BFGS: 23 16:54:19 -131.500652 2.606832 BFGS: 24 16:54:19 -131.618998 2.422413 BFGS: 25 16:54:19 -131.733445 2.176331 BFGS: 26 16:54:20 -131.843618 1.890435 BFGS: 27 16:54:20 -131.949480 1.582677 BFGS: 28 16:54:20 -132.051242 1.266344 BFGS: 29 16:54:20 -132.149159 0.951198 BFGS: 30 16:54:20 -132.243374 0.764244 BFGS: 31 16:54:20 -132.333813 0.747903 BFGS: 32 16:54:20 -132.434644 2.161297 BFGS: 33 16:54:21 -132.522222 2.791828 BFGS: 34 16:54:21 -132.623137 3.599065 BFGS: 35 16:54:21 -132.775764 4.912311 BFGS: 36 16:54:21 -133.163120 7.020824 BFGS: 37 16:54:21 -133.441611 7.697042 BFGS: 38 16:54:21 -133.724459 7.696572 BFGS: 39 16:54:21 -134.037529 6.755615 BFGS: 40 16:54:21 -134.372026 3.579242 BFGS: 41 16:54:21 -134.450766 1.844186 BFGS: 42 16:54:21 -134.583416 1.470717 BFGS: 43 16:54:21 -134.310221 6.605606 BFGS: 44 16:54:21 -134.629558 1.354708 BFGS: 45 16:54:21 -134.678270 1.109379 BFGS: 46 16:54:21 -134.586023 4.158422 BFGS: 47 16:54:21 -134.696462 1.010547 BFGS: 48 16:54:21 -134.709494 0.633622 BFGS: 49 16:54:21 -134.713089 0.906040 BFGS: 50 16:54:21 -134.718798 0.404765 BFGS: 51 16:54:21 -134.721396 0.315361 BFGS: 52 16:54:21 -134.725503 0.290191 BFGS: 53 16:54:21 -134.728061 0.353922 BFGS: 54 16:54:21 -134.731319 0.298806 BFGS: 55 16:54:21 -134.733687 0.195940 BFGS: 56 16:54:22 -134.735479 0.190209 BFGS: 57 16:54:22 -134.736649 0.195637 BFGS: 58 16:54:22 -134.737626 0.203402 BFGS: 59 16:54:22 -134.738354 0.212190 BFGS: 60 16:54:22 -134.738803 0.218445 BFGS: 61 16:54:22 -134.739048 0.221113 BFGS: 62 16:54:22 -134.739202 0.222827 BFGS: 63 16:54:22 -134.739323 0.225286 BFGS: 64 16:54:22 -134.739429 0.228611 BFGS: 65 16:54:22 -134.739529 0.232657 BFGS: 66 16:54:22 -134.739607 0.235966 BFGS: 67 16:54:22 -134.739657 0.237592 BFGS: 68 16:54:22 -134.739686 0.237741 BFGS: 69 16:54:22 -134.739704 0.237473 BFGS: 70 16:54:22 -134.739717 0.237183 BFGS: 71 16:54:22 -134.739728 0.237183 BFGS: 72 16:54:22 -134.739736 0.237671 BFGS: 73 16:54:22 -134.739741 0.238319 BFGS: 74 16:54:23 -134.739743 0.238804 BFGS: 75 16:54:23 -134.739744 0.239112 BFGS: 76 16:54:23 -134.739744 0.239260 BFGS: 77 16:54:23 -134.739745 0.239346 BFGS: 78 16:54:23 -134.739745 0.239367 BFGS: 79 16:54:23 -134.739745 0.239383 BFGS: 80 16:54:23 -134.739745 0.239388 BFGS: 81 16:54:23 -134.739745 0.239393 BFGS: 82 16:54:23 -134.739746 0.239388 BFGS: 83 16:54:23 -134.739748 0.239392 BFGS: 84 16:54:23 -134.739752 0.239393 BFGS: 85 16:54:23 -134.739764 0.239395 BFGS: 86 16:54:24 -134.739795 0.239413 BFGS: 87 16:54:24 -134.739875 0.239497 BFGS: 88 16:54:24 -134.740085 0.239794 BFGS: 89 16:54:24 -134.740622 0.240703 BFGS: 90 16:54:24 -134.741954 0.242468 BFGS: 91 16:54:24 -134.744998 0.268482 BFGS: 92 16:54:24 -134.750799 0.294945 BFGS: 93 16:54:24 -134.758246 0.270814 BFGS: 94 16:54:24 -134.763076 0.279209 BFGS: 95 16:54:24 -134.764337 0.282267 BFGS: 96 16:54:24 -134.764573 0.280509 BFGS: 97 16:54:24 -134.764669 0.276842 BFGS: 98 16:54:24 -134.764709 0.274909 BFGS: 99 16:54:24 -134.764728 0.273315 BFGS: 100 16:54:24 -134.764734 0.273324 BFGS: 101 16:54:24 -134.764749 0.273722 BFGS: 102 16:54:24 -134.764758 0.274056 BFGS: 103 16:54:24 -134.764807 0.275274 BFGS: 104 16:54:25 -134.764910 0.276769 BFGS: 105 16:54:25 -134.765204 0.316999 BFGS: 106 16:54:25 -134.765948 0.475951 BFGS: 107 16:54:25 -134.767938 0.695160 BFGS: 108 16:54:25 -134.773406 0.931003 BFGS: 109 16:54:25 -134.782515 1.030536 BFGS: 110 16:54:25 -134.790955 1.005207 BFGS: 111 16:54:25 -134.798376 0.900722 BFGS: 112 16:54:26 -134.804335 0.763425 BFGS: 113 16:54:26 -134.809006 0.675797 BFGS: 114 16:54:26 -134.815488 0.656082 BFGS: 115 16:54:26 -134.795652 1.970431 BFGS: 116 16:54:26 -134.821151 0.579657 BFGS: 117 16:54:26 -134.823349 0.139317 BFGS: 118 16:54:26 -134.823539 0.046538 BFGS: 119 16:54:26 -134.823577 0.009652 BFGS: 120 16:54:26 -134.823578 0.001383 BFGS: 121 16:54:27 -134.823578 0.000473 BFGS: 122 16:54:27 -134.823578 0.000121 BFGS: 123 16:54:27 -134.823578 0.000016 BFGS: 124 16:54:27 -134.823578 0.000002 BFGS: 125 16:54:27 -134.823578 0.000001 BFGS: 126 16:54:27 -134.823578 0.000000 BFGS: 127 16:54:27 -134.823578 0.000000 Minimization converged after 127 steps. Maximum force component: 5.3353295757700265e-09 eV/Angstrom Maximum stress component: 5.013843910291587e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.28224777 0.54228895 0.74650466] [0.71775223 0.45771105 0.74650466] [0.54228895 0.71775223 0.25349534] [0.45771105 0.28224777 0.25349534] [0.78224777 0.04228895 0.24650466] [0.21775223 0.95771105 0.24650466] [0.04228895 0.21775223 0.75349534] [0.95771105 0.78224777 0.75349534] [0.50586197 0.36102326 0.75417831] [0.49413803 0.63897674 0.75417831] [0.36102326 0.49413803 0.24582169] [0.63897674 0.50586197 0.24582169] [0.00586197 0.86102326 0.25417831] [0.99413803 0.13897674 0.25417831] [0.86102326 0.99413803 0.74582169] [0.13897674 0.00586197 0.74582169] [0.79638563 0.7001147 0.50233009] [0.20361437 0.2998853 0.50233009] [0.7001147 0.20361437 0.49766991] [0.2998853 0.79638563 0.49766991] [0.29638563 0.2001147 0.00233009] [0.70361437 0.7998853 0.00233009] [0.2001147 0.70361437 0.99766991] [0.7998853 0.29638563 0.99766991] [0.07988608 0.39456468 0.00541486] [0.92011392 0.60543532 0.00541486] [0.39456468 0.92011392 0.99458514] [0.60543532 0.07988608 0.99458514] [0.57988608 0.89456468 0.50541486] [0.42011392 0.10543532 0.50541486] [0.89456468 0.42011392 0.49458514] [0.10543532 0.57988608 0.49458514]] cellpar = Cell([[8.477765962971706, 2.88775608212137e-10, -2.563250259409294e-29], [-2.8877560821213735e-10, 8.477765962971706, 3.223299424737058e-19], [8.603798766047282e-30, 1.5134355184865771e-19, 4.600469231083612]]) forces = [[-6.50533704e-10 5.33532958e-09 2.52918595e-09] [ 6.50533704e-10 -5.33532958e-09 2.52918595e-09] [ 5.33532958e-09 6.50533704e-10 -2.52918595e-09] [-5.33532958e-09 -6.50533704e-10 -2.52918595e-09] [-6.50533704e-10 5.33532958e-09 2.52918595e-09] [ 6.50533704e-10 -5.33532958e-09 2.52918595e-09] [ 5.33532958e-09 6.50533704e-10 -2.52918595e-09] [-5.33532958e-09 -6.50533704e-10 -2.52918595e-09] [ 1.90450971e-09 -9.02707339e-10 -1.00764318e-09] [-1.90450971e-09 9.02707339e-10 -1.00764318e-09] [-9.02707339e-10 -1.90450971e-09 1.00764318e-09] [ 9.02707339e-10 1.90450971e-09 1.00764318e-09] [ 1.90450971e-09 -9.02707339e-10 -1.00764318e-09] [-1.90450971e-09 9.02707339e-10 -1.00764318e-09] [-9.02707339e-10 -1.90450971e-09 1.00764318e-09] [ 9.02707339e-10 1.90450971e-09 1.00764318e-09] [-6.89472752e-10 1.51709348e-09 2.21267898e-09] [ 6.89472752e-10 -1.51709348e-09 2.21267898e-09] [ 1.51709348e-09 6.89472752e-10 -2.21267898e-09] [-1.51709348e-09 -6.89472752e-10 -2.21267898e-09] [-6.89472752e-10 1.51709348e-09 2.21267898e-09] [ 6.89472752e-10 -1.51709348e-09 2.21267898e-09] [ 1.51709348e-09 6.89472752e-10 -2.21267898e-09] [-1.51709348e-09 -6.89472752e-10 -2.21267898e-09] [-2.39042712e-09 4.90148184e-09 1.68517483e-09] [ 2.39042712e-09 -4.90148184e-09 1.68517483e-09] [ 4.90148184e-09 2.39042712e-09 -1.68517483e-09] [-4.90148184e-09 -2.39042712e-09 -1.68517483e-09] [-2.39042712e-09 4.90148184e-09 1.68517483e-09] [ 2.39042712e-09 -4.90148184e-09 1.68517483e-09] [ 4.90148184e-09 2.39042712e-09 -1.68517483e-09] [-4.90148184e-09 -2.39042712e-09 -1.68517483e-09]] stress = [ 1.79276323e-10 1.79276323e-10 -5.01384391e-10 2.19036510e-29 -6.08648347e-40 -2.84271648e-37] energy per atom = -4.213236801794656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0