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 09:14:50 -117.717581 3.7255 BFGS: 1 09:14:50 -120.500686 3.8740 BFGS: 2 09:14:50 -122.129520 3.4565 BFGS: 3 09:14:50 -124.117468 2.3012 BFGS: 4 09:14:50 -126.933453 8.0329 BFGS: 5 09:14:50 -126.312056 5.1248 BFGS: 6 09:14:50 -128.095095 2.9774 BFGS: 7 09:14:50 -129.325121 1.5813 BFGS: 8 09:14:50 -128.447994 8.0089 BFGS: 9 09:14:50 -129.729084 0.9779 BFGS: 10 09:14:50 -129.839412 1.0446 BFGS: 11 09:14:50 -129.997886 0.7438 BFGS: 12 09:14:50 -130.110657 0.9246 BFGS: 13 09:14:50 -130.226592 1.0834 BFGS: 14 09:14:50 -130.352023 1.3521 BFGS: 15 09:14:50 -130.480794 1.5517 BFGS: 16 09:14:50 -130.612005 1.7581 BFGS: 17 09:14:50 -130.742836 2.0298 BFGS: 18 09:14:50 -130.872606 2.2747 BFGS: 19 09:14:50 -131.001443 2.4855 BFGS: 20 09:14:50 -131.128948 2.6403 BFGS: 21 09:14:50 -131.254784 2.7216 BFGS: 22 09:14:50 -131.378985 2.7106 BFGS: 23 09:14:50 -131.500652 2.6068 BFGS: 24 09:14:50 -131.618998 2.4224 BFGS: 25 09:14:50 -131.733445 2.1763 BFGS: 26 09:14:50 -131.843618 1.8904 BFGS: 27 09:14:50 -131.949480 1.5827 BFGS: 28 09:14:50 -132.051242 1.2663 BFGS: 29 09:14:50 -132.149159 0.9512 BFGS: 30 09:14:50 -132.243374 0.7642 BFGS: 31 09:14:50 -132.333813 0.7479 BFGS: 32 09:14:50 -132.434644 2.1613 BFGS: 33 09:14:50 -132.522222 2.7918 BFGS: 34 09:14:50 -132.623137 3.5991 BFGS: 35 09:14:50 -132.775764 4.9123 BFGS: 36 09:14:50 -133.163120 7.0208 BFGS: 37 09:14:50 -133.441611 7.6970 BFGS: 38 09:14:51 -133.724459 7.6966 BFGS: 39 09:14:51 -134.037529 6.7556 BFGS: 40 09:14:51 -134.372026 3.5792 BFGS: 41 09:14:51 -134.450766 1.8442 BFGS: 42 09:14:51 -134.583416 1.4707 BFGS: 43 09:14:51 -134.310221 6.6056 BFGS: 44 09:14:51 -134.629558 1.3547 BFGS: 45 09:14:51 -134.678270 1.1094 BFGS: 46 09:14:51 -134.586023 4.1584 BFGS: 47 09:14:51 -134.696462 1.0105 BFGS: 48 09:14:51 -134.709494 0.6336 BFGS: 49 09:14:51 -134.713089 0.9060 BFGS: 50 09:14:51 -134.718798 0.4048 BFGS: 51 09:14:51 -134.721396 0.3154 BFGS: 52 09:14:51 -134.725503 0.2902 BFGS: 53 09:14:51 -134.728061 0.3539 BFGS: 54 09:14:51 -134.731319 0.2988 BFGS: 55 09:14:51 -134.733687 0.1959 BFGS: 56 09:14:51 -134.735479 0.1902 BFGS: 57 09:14:51 -134.736649 0.1956 BFGS: 58 09:14:51 -134.737626 0.2034 BFGS: 59 09:14:51 -134.738354 0.2122 BFGS: 60 09:14:51 -134.738803 0.2184 BFGS: 61 09:14:51 -134.739048 0.2211 BFGS: 62 09:14:51 -134.739202 0.2228 BFGS: 63 09:14:51 -134.739323 0.2253 BFGS: 64 09:14:51 -134.739429 0.2286 BFGS: 65 09:14:51 -134.739529 0.2327 BFGS: 66 09:14:51 -134.739607 0.2360 BFGS: 67 09:14:51 -134.739657 0.2376 BFGS: 68 09:14:51 -134.739686 0.2377 BFGS: 69 09:14:51 -134.739704 0.2375 BFGS: 70 09:14:51 -134.739717 0.2372 BFGS: 71 09:14:51 -134.739728 0.2372 BFGS: 72 09:14:51 -134.739736 0.2377 BFGS: 73 09:14:51 -134.739741 0.2383 BFGS: 74 09:14:51 -134.739743 0.2388 BFGS: 75 09:14:51 -134.739744 0.2391 BFGS: 76 09:14:51 -134.739744 0.2393 BFGS: 77 09:14:51 -134.739745 0.2393 BFGS: 78 09:14:51 -134.739745 0.2394 BFGS: 79 09:14:51 -134.739745 0.2394 BFGS: 80 09:14:51 -134.739745 0.2394 BFGS: 81 09:14:51 -134.739745 0.2394 BFGS: 82 09:14:51 -134.739746 0.2394 BFGS: 83 09:14:51 -134.739748 0.2394 BFGS: 84 09:14:51 -134.739752 0.2394 BFGS: 85 09:14:51 -134.739764 0.2394 BFGS: 86 09:14:51 -134.739795 0.2394 BFGS: 87 09:14:51 -134.739875 0.2395 BFGS: 88 09:14:51 -134.740085 0.2398 BFGS: 89 09:14:51 -134.740622 0.2407 BFGS: 90 09:14:51 -134.741954 0.2425 BFGS: 91 09:14:51 -134.744998 0.2685 BFGS: 92 09:14:51 -134.750799 0.2949 BFGS: 93 09:14:51 -134.758246 0.2708 BFGS: 94 09:14:51 -134.763076 0.2792 BFGS: 95 09:14:51 -134.764337 0.2823 BFGS: 96 09:14:51 -134.764573 0.2805 BFGS: 97 09:14:51 -134.764669 0.2768 BFGS: 98 09:14:51 -134.764709 0.2749 BFGS: 99 09:14:51 -134.764728 0.2733 BFGS: 100 09:14:51 -134.764734 0.2733 BFGS: 101 09:14:51 -134.764749 0.2737 BFGS: 102 09:14:51 -134.764758 0.2741 BFGS: 103 09:14:51 -134.764807 0.2753 BFGS: 104 09:14:51 -134.764910 0.2768 BFGS: 105 09:14:51 -134.765204 0.3170 BFGS: 106 09:14:51 -134.765948 0.4760 BFGS: 107 09:14:51 -134.767938 0.6952 BFGS: 108 09:14:51 -134.773406 0.9310 BFGS: 109 09:14:51 -134.782515 1.0305 BFGS: 110 09:14:51 -134.790955 1.0052 BFGS: 111 09:14:51 -134.798376 0.9007 BFGS: 112 09:14:51 -134.804335 0.7634 BFGS: 113 09:14:51 -134.809006 0.6758 BFGS: 114 09:14:51 -134.815488 0.6561 BFGS: 115 09:14:51 -134.795652 1.9704 BFGS: 116 09:14:51 -134.821151 0.5797 BFGS: 117 09:14:51 -134.823349 0.1393 BFGS: 118 09:14:51 -134.823539 0.0465 BFGS: 119 09:14:51 -134.823577 0.0097 BFGS: 120 09:14:51 -134.823578 0.0014 BFGS: 121 09:14:51 -134.823578 0.0005 BFGS: 122 09:14:51 -134.823578 0.0001 BFGS: 123 09:14:51 -134.823578 0.0000 BFGS: 124 09:14:51 -134.823578 0.0000 BFGS: 125 09:14:51 -134.823578 0.0000 BFGS: 126 09:14:51 -134.823578 0.0000 BFGS: 127 09:14:51 -134.823578 0.0000 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