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 12:27:57 -74.490706 3.167802 BFGS: 1 12:27:58 -75.038613 3.026313 BFGS: 2 12:27:58 -75.554534 2.865358 BFGS: 3 12:27:58 -76.008771 2.723115 BFGS: 4 12:27:58 -76.437659 2.604587 BFGS: 5 12:27:58 -76.862464 2.499069 BFGS: 6 12:27:58 -77.288565 2.440004 BFGS: 7 12:27:58 -77.713987 2.485213 BFGS: 8 12:27:59 -78.134367 2.506622 BFGS: 9 12:27:59 -78.545162 2.498629 BFGS: 10 12:27:59 -78.942653 2.457847 BFGS: 11 12:27:59 -79.324136 2.385825 BFGS: 12 12:27:59 -79.688248 2.286161 BFGS: 13 12:27:59 -80.034531 2.163244 BFGS: 14 12:27:59 -80.363042 2.041704 BFGS: 15 12:27:59 -80.674156 2.060805 BFGS: 16 12:28:00 -80.968512 2.049574 BFGS: 17 12:28:00 -81.246626 2.010966 BFGS: 18 12:28:00 -81.508801 1.948135 BFGS: 19 12:28:00 -81.758330 1.864336 BFGS: 20 12:28:00 -82.038757 3.110583 BFGS: 21 12:28:00 -82.257812 3.464084 BFGS: 22 12:28:00 -82.466895 3.923236 BFGS: 23 12:28:00 -82.672122 4.477850 BFGS: 24 12:28:00 -82.885526 5.113512 BFGS: 25 12:28:01 -83.125592 5.741206 BFGS: 26 12:28:01 -83.415758 6.683168 BFGS: 27 12:28:01 -83.767721 6.631105 BFGS: 28 12:28:01 -84.133100 3.855961 BFGS: 29 12:28:01 -84.281173 2.932177 BFGS: 30 12:28:01 -85.168269 10.230211 BFGS: 31 12:28:01 -86.783130 4.641647 BFGS: 32 12:28:01 -86.893942 2.227342 BFGS: 33 12:28:02 -86.928291 0.713030 BFGS: 34 12:28:02 -86.943064 0.381101 BFGS: 35 12:28:02 -86.964364 0.524005 BFGS: 36 12:28:02 -86.968417 0.566189 BFGS: 37 12:28:02 -86.970682 0.483163 BFGS: 38 12:28:02 -86.991362 0.786562 BFGS: 39 12:28:02 -87.001372 0.479741 BFGS: 40 12:28:02 -87.004526 0.519543 BFGS: 41 12:28:03 -87.005215 0.548991 BFGS: 42 12:28:03 -87.005930 0.569033 BFGS: 43 12:28:03 -87.006472 0.575048 BFGS: 44 12:28:03 -87.007478 0.594210 BFGS: 45 12:28:03 -87.008929 0.617517 BFGS: 46 12:28:03 -87.011710 0.663722 BFGS: 47 12:28:03 -87.015462 0.729635 BFGS: 48 12:28:03 -87.019680 0.803308 BFGS: 49 12:28:04 -87.026093 0.904675 BFGS: 50 12:28:04 -87.035311 1.010483 BFGS: 51 12:28:04 -87.046886 1.103903 BFGS: 52 12:28:04 -87.060163 1.224500 BFGS: 53 12:28:04 -87.074473 1.336044 BFGS: 54 12:28:04 -87.089236 1.390582 BFGS: 55 12:28:04 -87.109830 1.585260 BFGS: 56 12:28:04 -87.125059 1.699673 BFGS: 57 12:28:04 -87.141494 1.820750 BFGS: 58 12:28:05 -87.162034 1.995223 BFGS: 59 12:28:05 -87.193040 2.705369 BFGS: 60 12:28:05 -87.224187 3.392097 BFGS: 61 12:28:05 -87.257597 4.079380 BFGS: 62 12:28:05 -87.295435 4.851292 BFGS: 63 12:28:05 -87.321234 5.644375 BFGS: 64 12:28:05 -87.338555 5.861475 BFGS: 65 12:28:05 -87.356306 6.296208 BFGS: 66 12:28:06 -87.372320 6.681611 BFGS: 67 12:28:06 -87.386592 6.990693 BFGS: 68 12:28:06 -87.403714 7.210091 BFGS: 69 12:28:06 -87.432649 7.314528 BFGS: 70 12:28:06 -87.484903 7.216339 BFGS: 71 12:28:06 -87.423861 7.276818 BFGS: 72 12:28:06 -87.582504 6.801500 BFGS: 73 12:28:06 -87.700619 6.780830 BFGS: 74 12:28:07 -87.821783 6.529541 BFGS: 75 12:28:07 -87.972461 5.914220 BFGS: 76 12:28:07 -88.130360 4.912192 BFGS: 77 12:28:07 -88.285762 3.419731 BFGS: 78 12:28:07 -88.402338 1.797279 BFGS: 79 12:28:07 -88.470749 1.585084 BFGS: 80 12:28:07 -88.481136 1.535319 BFGS: 81 12:28:07 -88.484797 1.509843 BFGS: 82 12:28:07 -88.485570 1.484235 BFGS: 83 12:28:08 -88.486756 1.453901 BFGS: 84 12:28:08 -88.490495 1.315446 BFGS: 85 12:28:08 -88.492360 1.215875 BFGS: 86 12:28:08 -88.493051 1.172458 BFGS: 87 12:28:08 -88.493235 1.170180 BFGS: 88 12:28:08 -88.493325 1.174679 BFGS: 89 12:28:08 -88.493344 1.176906 BFGS: 90 12:28:08 -88.493427 1.187402 BFGS: 91 12:28:08 -88.493517 1.194336 BFGS: 92 12:28:09 -88.493848 1.209886 BFGS: 93 12:28:09 -88.494579 1.228735 BFGS: 94 12:28:09 -88.496556 1.254412 BFGS: 95 12:28:09 -88.501452 1.278753 BFGS: 96 12:28:09 -88.513461 1.277304 BFGS: 97 12:28:09 -88.539709 1.181537 BFGS: 98 12:28:09 -88.582425 1.482883 BFGS: 99 12:28:09 -88.582812 1.697081 BFGS: 100 12:28:10 -88.632992 0.872854 BFGS: 101 12:28:10 -88.656995 0.626452 BFGS: 102 12:28:10 -88.616536 3.805469 BFGS: 103 12:28:10 -88.660655 0.241218 BFGS: 104 12:28:10 -88.660786 0.051469 BFGS: 105 12:28:10 -88.660797 0.004494 BFGS: 106 12:28:10 -88.660797 0.001730 BFGS: 107 12:28:10 -88.660797 0.000422 BFGS: 108 12:28:10 -88.660797 0.000041 BFGS: 109 12:28:11 -88.660797 0.000015 BFGS: 110 12:28:11 -88.660797 0.000003 BFGS: 111 12:28:11 -88.660797 0.000000 BFGS: 112 12:28:11 -88.660797 0.000000 BFGS: 113 12:28:11 -88.660797 0.000000 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