element(s): ['C', 'Fe'] AFLOW prototype label: A3B7_hP20_186_c_b2c Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.381', '0.60928059', '0.88950387', '0.18622834', '0.68382584', '0.54203935', '0.8963373', '0.12643743', '0.10491075'] 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 = [[0.18622834 0.81377166 0.68382584] [0.33333333 0.66666667 0.88950387] [0.54203935 0.45796065 0.8963373 ] [0.12643743 0.87356257 0.10491075]] spacegroup = 186 cell = [[7.381, 0, 0], [-3.6905, 6.3921335053329, 0], [0, 0, 4.4971]] ========================================= Step Time Energy fmax BFGS: 0 16:07:11 -74.490706 3.1678 BFGS: 1 16:07:11 -75.038613 3.0263 BFGS: 2 16:07:11 -75.554534 2.8654 BFGS: 3 16:07:11 -76.008771 2.7231 BFGS: 4 16:07:11 -76.437659 2.6046 BFGS: 5 16:07:11 -76.862464 2.4991 BFGS: 6 16:07:11 -77.288565 2.4400 BFGS: 7 16:07:11 -77.713987 2.4852 BFGS: 8 16:07:11 -78.134367 2.5066 BFGS: 9 16:07:11 -78.545162 2.4986 BFGS: 10 16:07:11 -78.942653 2.4578 BFGS: 11 16:07:11 -79.324136 2.3858 BFGS: 12 16:07:11 -79.688248 2.2862 BFGS: 13 16:07:11 -80.034531 2.1632 BFGS: 14 16:07:11 -80.363042 2.0417 BFGS: 15 16:07:11 -80.674156 2.0608 BFGS: 16 16:07:11 -80.968512 2.0496 BFGS: 17 16:07:11 -81.246626 2.0110 BFGS: 18 16:07:11 -81.508801 1.9481 BFGS: 19 16:07:11 -81.758330 1.8643 BFGS: 20 16:07:11 -82.038757 3.1106 BFGS: 21 16:07:11 -82.257812 3.4641 BFGS: 22 16:07:11 -82.466895 3.9232 BFGS: 23 16:07:11 -82.672122 4.4778 BFGS: 24 16:07:11 -82.885526 5.1135 BFGS: 25 16:07:11 -83.125592 5.7412 BFGS: 26 16:07:11 -83.415758 6.6832 BFGS: 27 16:07:11 -83.767721 6.6311 BFGS: 28 16:07:11 -84.133100 3.8560 BFGS: 29 16:07:11 -84.281173 2.9322 BFGS: 30 16:07:11 -85.168269 10.2302 BFGS: 31 16:07:11 -86.783130 4.6416 BFGS: 32 16:07:11 -86.893942 2.2273 BFGS: 33 16:07:11 -86.928291 0.7130 BFGS: 34 16:07:11 -86.943064 0.3811 BFGS: 35 16:07:11 -86.964364 0.5240 BFGS: 36 16:07:11 -86.968417 0.5662 BFGS: 37 16:07:11 -86.970682 0.4832 BFGS: 38 16:07:11 -86.991362 0.7866 BFGS: 39 16:07:11 -87.001372 0.4797 BFGS: 40 16:07:11 -87.004526 0.5195 BFGS: 41 16:07:11 -87.005215 0.5490 BFGS: 42 16:07:11 -87.005930 0.5690 BFGS: 43 16:07:11 -87.006472 0.5750 BFGS: 44 16:07:11 -87.007478 0.5942 BFGS: 45 16:07:11 -87.008929 0.6175 BFGS: 46 16:07:11 -87.011710 0.6637 BFGS: 47 16:07:11 -87.015462 0.7296 BFGS: 48 16:07:11 -87.019680 0.8033 BFGS: 49 16:07:11 -87.026093 0.9047 BFGS: 50 16:07:11 -87.035311 1.0105 BFGS: 51 16:07:11 -87.046886 1.1039 BFGS: 52 16:07:11 -87.060163 1.2245 BFGS: 53 16:07:11 -87.074473 1.3360 BFGS: 54 16:07:11 -87.089236 1.3906 BFGS: 55 16:07:11 -87.109830 1.5853 BFGS: 56 16:07:11 -87.125059 1.6997 BFGS: 57 16:07:11 -87.141494 1.8207 BFGS: 58 16:07:11 -87.162034 1.9952 BFGS: 59 16:07:11 -87.193040 2.7054 BFGS: 60 16:07:11 -87.224187 3.3921 BFGS: 61 16:07:11 -87.257597 4.0794 BFGS: 62 16:07:11 -87.295435 4.8513 BFGS: 63 16:07:11 -87.321234 5.6444 BFGS: 64 16:07:11 -87.338555 5.8615 BFGS: 65 16:07:11 -87.356306 6.2962 BFGS: 66 16:07:11 -87.372320 6.6816 BFGS: 67 16:07:11 -87.386592 6.9907 BFGS: 68 16:07:11 -87.403714 7.2101 BFGS: 69 16:07:11 -87.432649 7.3145 BFGS: 70 16:07:11 -87.484903 7.2163 BFGS: 71 16:07:11 -87.423861 7.2768 BFGS: 72 16:07:11 -87.582504 6.8015 BFGS: 73 16:07:11 -87.700619 6.7808 BFGS: 74 16:07:11 -87.821783 6.5295 BFGS: 75 16:07:11 -87.972461 5.9142 BFGS: 76 16:07:11 -88.130360 4.9122 BFGS: 77 16:07:11 -88.285762 3.4197 BFGS: 78 16:07:11 -88.402338 1.7973 BFGS: 79 16:07:12 -88.470749 1.5851 BFGS: 80 16:07:12 -88.481136 1.5353 BFGS: 81 16:07:12 -88.484797 1.5098 BFGS: 82 16:07:12 -88.485570 1.4842 BFGS: 83 16:07:12 -88.486756 1.4539 BFGS: 84 16:07:12 -88.490495 1.3154 BFGS: 85 16:07:12 -88.492360 1.2159 BFGS: 86 16:07:12 -88.493051 1.1725 BFGS: 87 16:07:12 -88.493235 1.1702 BFGS: 88 16:07:12 -88.493325 1.1747 BFGS: 89 16:07:12 -88.493344 1.1769 BFGS: 90 16:07:12 -88.493427 1.1874 BFGS: 91 16:07:12 -88.493517 1.1943 BFGS: 92 16:07:12 -88.493848 1.2099 BFGS: 93 16:07:12 -88.494579 1.2287 BFGS: 94 16:07:12 -88.496556 1.2544 BFGS: 95 16:07:12 -88.501452 1.2788 BFGS: 96 16:07:12 -88.513461 1.2773 BFGS: 97 16:07:12 -88.539709 1.1815 BFGS: 98 16:07:12 -88.582425 1.4829 BFGS: 99 16:07:12 -88.582812 1.6971 BFGS: 100 16:07:12 -88.632992 0.8729 BFGS: 101 16:07:12 -88.656995 0.6265 BFGS: 102 16:07:12 -88.616536 3.8055 BFGS: 103 16:07:12 -88.660655 0.2412 BFGS: 104 16:07:12 -88.660786 0.0515 BFGS: 105 16:07:12 -88.660797 0.0045 BFGS: 106 16:07:12 -88.660797 0.0017 BFGS: 107 16:07:12 -88.660797 0.0004 BFGS: 108 16:07:12 -88.660797 0.0000 BFGS: 109 16:07:12 -88.660797 0.0000 BFGS: 110 16:07:12 -88.660797 0.0000 BFGS: 111 16:07:12 -88.660797 0.0000 BFGS: 112 16:07:12 -88.660797 0.0000 BFGS: 113 16:07:12 -88.660797 0.0000 Minimization converged after 113 steps. Maximum force component: 3.3517523093272634e-09 eV/Angstrom Maximum stress component: 1.110864040199607e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.19197531 0.80802469 0.67816578] [0.19197531 0.38395062 0.67816578] [0.61604938 0.80802469 0.67816578] [0.80802469 0.19197531 0.17816578] [0.80802469 0.61604938 0.17816578] [0.38395062 0.19197531 0.17816578] [0.33333333 0.66666667 0.91122942] [0.66666667 0.33333333 0.41122942] [0.55298609 0.44701391 0.89086488] [0.55298609 0.10597218 0.89086488] [0.89402782 0.44701391 0.89086488] [0.44701391 0.55298609 0.39086488] [0.44701391 0.89402782 0.39086488] [0.10597218 0.55298609 0.39086488] [0.12034999 0.87965001 0.10880138] [0.12034999 0.24069998 0.10880138] [0.75930002 0.87965001 0.10880138] [0.87965001 0.12034999 0.60880138] [0.87965001 0.75930002 0.60880138] [0.24069998 0.12034999 0.60880138]] cellpar = Cell([[6.8590525467485595, 7.072462596909537e-18, -2.4442001521761112e-36], [-3.4295262733742797, 5.940113751376604, -1.0096083305346227e-35], [-1.0961771200351114e-35, -4.264509998969696e-35, 4.001155571374918]]) forces = [[ 2.38723183e-09 -1.37826894e-09 1.98390527e-09] [ 2.54410720e-25 2.75653788e-09 1.98390527e-09] [-2.38723183e-09 -1.37826894e-09 1.98390527e-09] [-2.38723183e-09 1.37826894e-09 1.98390527e-09] [-7.71083673e-26 -2.75653788e-09 1.98390527e-09] [ 2.38723183e-09 1.37826894e-09 1.98390527e-09] [ 9.01806400e-29 -5.62310821e-29 -3.35175231e-09] [ 2.88578048e-29 4.99831841e-29 -3.35175231e-09] [ 1.36033645e-10 -7.85390617e-11 2.22120237e-10] [-1.60360356e-26 1.57078123e-10 2.22120237e-10] [-1.36033645e-10 -7.85390617e-11 2.22120237e-10] [-1.36033645e-10 7.85390617e-11 2.22120237e-10] [-9.81335853e-27 -1.57078123e-10 2.22120237e-10] [ 1.36033645e-10 7.85390617e-11 2.22120237e-10] [ 5.68124968e-10 -3.28007103e-10 -1.08877456e-09] [ 6.84165686e-26 6.56014207e-10 -1.08877456e-09] [-5.68124968e-10 -3.28007103e-10 -1.08877456e-09] [-5.68124968e-10 3.28007103e-10 -1.08877456e-09] [-1.67177803e-26 -6.56014207e-10 -1.08877456e-09] [ 5.68124968e-10 3.28007103e-10 -1.08877456e-09]] stress = [ 7.80128774e-11 7.80128774e-11 1.11086404e-10 3.54037249e-31 6.13210503e-31 -4.06313452e-26] energy per atom = -4.433039865873599 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0