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 11:44:10 -117.717581 3.725462 BFGS: 1 11:44:10 -120.500686 3.873988 BFGS: 2 11:44:10 -122.129520 3.456491 BFGS: 3 11:44:10 -124.117468 2.301210 BFGS: 4 11:44:10 -126.933453 8.032857 BFGS: 5 11:44:10 -126.312056 5.124780 BFGS: 6 11:44:10 -128.095095 2.977432 BFGS: 7 11:44:10 -129.325121 1.581268 BFGS: 8 11:44:10 -128.447994 8.008932 BFGS: 9 11:44:10 -129.729084 0.977891 BFGS: 10 11:44:10 -129.839412 1.044642 BFGS: 11 11:44:10 -129.997886 0.743837 BFGS: 12 11:44:10 -130.110657 0.924596 BFGS: 13 11:44:10 -130.226592 1.083439 BFGS: 14 11:44:10 -130.352023 1.352129 BFGS: 15 11:44:10 -130.480794 1.551710 BFGS: 16 11:44:10 -130.612005 1.758106 BFGS: 17 11:44:10 -130.742836 2.029808 BFGS: 18 11:44:10 -130.872606 2.274660 BFGS: 19 11:44:10 -131.001443 2.485513 BFGS: 20 11:44:10 -131.128948 2.640333 BFGS: 21 11:44:10 -131.254784 2.721564 BFGS: 22 11:44:11 -131.378985 2.710642 BFGS: 23 11:44:11 -131.500652 2.606832 BFGS: 24 11:44:11 -131.618998 2.422413 BFGS: 25 11:44:11 -131.733445 2.176331 BFGS: 26 11:44:11 -131.843618 1.890435 BFGS: 27 11:44:11 -131.949480 1.582677 BFGS: 28 11:44:11 -132.051242 1.266344 BFGS: 29 11:44:11 -132.149159 0.951198 BFGS: 30 11:44:11 -132.243374 0.764244 BFGS: 31 11:44:11 -132.333813 0.747903 BFGS: 32 11:44:11 -132.434644 2.161297 BFGS: 33 11:44:11 -132.522222 2.791828 BFGS: 34 11:44:11 -132.623137 3.599065 BFGS: 35 11:44:11 -132.775764 4.912311 BFGS: 36 11:44:11 -133.163120 7.020824 BFGS: 37 11:44:11 -133.441611 7.697042 BFGS: 38 11:44:11 -133.724459 7.696572 BFGS: 39 11:44:11 -134.037529 6.755615 BFGS: 40 11:44:11 -134.372026 3.579242 BFGS: 41 11:44:11 -134.450766 1.844186 BFGS: 42 11:44:11 -134.583416 1.470717 BFGS: 43 11:44:11 -134.310221 6.605607 BFGS: 44 11:44:11 -134.629558 1.354708 BFGS: 45 11:44:11 -134.678270 1.109379 BFGS: 46 11:44:11 -134.586023 4.158422 BFGS: 47 11:44:11 -134.696462 1.010547 BFGS: 48 11:44:11 -134.709494 0.633622 BFGS: 49 11:44:12 -134.713089 0.906040 BFGS: 50 11:44:12 -134.718798 0.404765 BFGS: 51 11:44:12 -134.721396 0.315361 BFGS: 52 11:44:12 -134.725503 0.290191 BFGS: 53 11:44:12 -134.728061 0.353922 BFGS: 54 11:44:12 -134.731319 0.298806 BFGS: 55 11:44:12 -134.733687 0.195940 BFGS: 56 11:44:12 -134.735479 0.190209 BFGS: 57 11:44:12 -134.736649 0.195637 BFGS: 58 11:44:12 -134.737626 0.203402 BFGS: 59 11:44:12 -134.738354 0.212190 BFGS: 60 11:44:12 -134.738803 0.218445 BFGS: 61 11:44:12 -134.739048 0.221113 BFGS: 62 11:44:12 -134.739202 0.222827 BFGS: 63 11:44:12 -134.739323 0.225286 BFGS: 64 11:44:12 -134.739429 0.228611 BFGS: 65 11:44:12 -134.739529 0.232657 BFGS: 66 11:44:12 -134.739607 0.235966 BFGS: 67 11:44:12 -134.739657 0.237592 BFGS: 68 11:44:12 -134.739686 0.237741 BFGS: 69 11:44:12 -134.739704 0.237473 BFGS: 70 11:44:12 -134.739717 0.237183 BFGS: 71 11:44:12 -134.739728 0.237183 BFGS: 72 11:44:12 -134.739736 0.237671 BFGS: 73 11:44:12 -134.739741 0.238319 BFGS: 74 11:44:12 -134.739743 0.238804 BFGS: 75 11:44:13 -134.739744 0.239112 BFGS: 76 11:44:13 -134.739744 0.239260 BFGS: 77 11:44:13 -134.739745 0.239346 BFGS: 78 11:44:13 -134.739745 0.239367 BFGS: 79 11:44:13 -134.739745 0.239383 BFGS: 80 11:44:13 -134.739745 0.239388 BFGS: 81 11:44:13 -134.739745 0.239393 BFGS: 82 11:44:13 -134.739746 0.239388 BFGS: 83 11:44:13 -134.739748 0.239392 BFGS: 84 11:44:13 -134.739752 0.239393 BFGS: 85 11:44:13 -134.739764 0.239395 BFGS: 86 11:44:13 -134.739795 0.239413 BFGS: 87 11:44:13 -134.739875 0.239497 BFGS: 88 11:44:13 -134.740085 0.239794 BFGS: 89 11:44:13 -134.740622 0.240703 BFGS: 90 11:44:13 -134.741954 0.242468 BFGS: 91 11:44:13 -134.744998 0.268482 BFGS: 92 11:44:13 -134.750799 0.294945 BFGS: 93 11:44:13 -134.758246 0.270814 BFGS: 94 11:44:13 -134.763076 0.279209 BFGS: 95 11:44:13 -134.764337 0.282267 BFGS: 96 11:44:13 -134.764573 0.280509 BFGS: 97 11:44:13 -134.764669 0.276842 BFGS: 98 11:44:13 -134.764709 0.274909 BFGS: 99 11:44:13 -134.764728 0.273315 BFGS: 100 11:44:13 -134.764734 0.273324 BFGS: 101 11:44:13 -134.764749 0.273722 BFGS: 102 11:44:13 -134.764758 0.274056 BFGS: 103 11:44:14 -134.764807 0.275274 BFGS: 104 11:44:14 -134.764910 0.276769 BFGS: 105 11:44:14 -134.765204 0.316999 BFGS: 106 11:44:14 -134.765948 0.475951 BFGS: 107 11:44:14 -134.767938 0.695161 BFGS: 108 11:44:14 -134.773406 0.931004 BFGS: 109 11:44:14 -134.782515 1.030536 BFGS: 110 11:44:14 -134.790955 1.005207 BFGS: 111 11:44:14 -134.798376 0.900722 BFGS: 112 11:44:14 -134.804335 0.763424 BFGS: 113 11:44:14 -134.809006 0.675797 BFGS: 114 11:44:14 -134.815488 0.656082 BFGS: 115 11:44:14 -134.795652 1.970433 BFGS: 116 11:44:14 -134.821151 0.579657 BFGS: 117 11:44:14 -134.823349 0.139317 BFGS: 118 11:44:14 -134.823539 0.046538 BFGS: 119 11:44:14 -134.823577 0.009652 BFGS: 120 11:44:14 -134.823578 0.001383 BFGS: 121 11:44:14 -134.823578 0.000473 BFGS: 122 11:44:14 -134.823578 0.000121 BFGS: 123 11:44:14 -134.823578 0.000016 BFGS: 124 11:44:14 -134.823578 0.000002 BFGS: 125 11:44:14 -134.823578 0.000001 BFGS: 126 11:44:14 -134.823578 0.000000 BFGS: 127 11:44:14 -134.823578 0.000000 Minimization converged after 127 steps. Maximum force component: 5.3350968537930836e-09 eV/Angstrom Maximum stress component: 5.013858419025604e-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([[8.477765962971704, -2.1041540676254548e-10, -6.66451050644309e-30], [2.1041540676254522e-10, 8.477765962971702, -5.359130446545649e-19], [-2.3983703429011814e-30, -2.367228107631253e-19, 4.60046923108362]]) forces = [[-6.50219131e-10 5.33509685e-09 2.52901473e-09] [ 6.50219131e-10 -5.33509685e-09 2.52901473e-09] [ 5.33509685e-09 6.50219131e-10 -2.52901473e-09] [-5.33509685e-09 -6.50219131e-10 -2.52901473e-09] [-6.50219131e-10 5.33509685e-09 2.52901473e-09] [ 6.50219131e-10 -5.33509685e-09 2.52901473e-09] [ 5.33509685e-09 6.50219131e-10 -2.52901473e-09] [-5.33509685e-09 -6.50219131e-10 -2.52901473e-09] [ 1.90454656e-09 -9.02676359e-10 -1.00775552e-09] [-1.90454656e-09 9.02676359e-10 -1.00775552e-09] [-9.02676359e-10 -1.90454656e-09 1.00775552e-09] [ 9.02676359e-10 1.90454656e-09 1.00775552e-09] [ 1.90454656e-09 -9.02676359e-10 -1.00775552e-09] [-1.90454656e-09 9.02676359e-10 -1.00775552e-09] [-9.02676359e-10 -1.90454656e-09 1.00775552e-09] [ 9.02676359e-10 1.90454656e-09 1.00775552e-09] [-6.89621304e-10 1.51695576e-09 2.21252241e-09] [ 6.89621304e-10 -1.51695576e-09 2.21252241e-09] [ 1.51695576e-09 6.89621304e-10 -2.21252241e-09] [-1.51695576e-09 -6.89621304e-10 -2.21252241e-09] [-6.89621304e-10 1.51695576e-09 2.21252241e-09] [ 6.89621304e-10 -1.51695576e-09 2.21252241e-09] [ 1.51695576e-09 6.89621304e-10 -2.21252241e-09] [-1.51695576e-09 -6.89621304e-10 -2.21252241e-09] [-2.39040645e-09 4.90159759e-09 1.68529635e-09] [ 2.39040645e-09 -4.90159759e-09 1.68529635e-09] [ 4.90159759e-09 2.39040645e-09 -1.68529635e-09] [-4.90159759e-09 -2.39040645e-09 -1.68529635e-09] [-2.39040645e-09 4.90159759e-09 1.68529635e-09] [ 2.39040645e-09 -4.90159759e-09 1.68529635e-09] [ 4.90159759e-09 2.39040645e-09 -1.68529635e-09] [-4.90159759e-09 -2.39040645e-09 -1.68529635e-09]] stress = [ 1.79270588e-10 1.79270588e-10 -5.01385842e-10 -1.90199762e-29 1.86494862e-40 -1.40490718e-30] energy per atom = -4.213236801794651 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0