element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 16:43:23 -53.781711 3.5070 BFGS: 1 16:43:23 -54.107352 3.9875 BFGS: 2 16:43:23 -54.334342 4.1213 BFGS: 3 16:43:23 -54.548325 4.1444 BFGS: 4 16:43:23 -54.756532 4.1078 BFGS: 5 16:43:23 -54.959913 4.0318 BFGS: 6 16:43:23 -55.158151 3.9270 BFGS: 7 16:43:23 -55.350638 3.8007 BFGS: 8 16:43:23 -55.536758 3.6579 BFGS: 9 16:43:23 -55.715991 3.5024 BFGS: 10 16:43:23 -55.887933 3.3378 BFGS: 11 16:43:23 -56.052306 3.1672 BFGS: 12 16:43:23 -56.208953 2.9941 BFGS: 13 16:43:23 -56.357844 2.8225 BFGS: 14 16:43:23 -56.499087 2.6565 BFGS: 15 16:43:23 -56.632952 2.5013 BFGS: 16 16:43:23 -56.759922 2.3623 BFGS: 17 16:43:23 -56.880743 2.2454 BFGS: 18 16:43:23 -56.996470 2.1553 BFGS: 19 16:43:23 -57.108422 2.0931 BFGS: 20 16:43:23 -57.217915 2.0509 BFGS: 21 16:43:23 -57.325680 2.0128 BFGS: 22 16:43:23 -57.431868 1.9742 BFGS: 23 16:43:23 -57.536519 1.9339 BFGS: 24 16:43:23 -57.639648 1.8911 BFGS: 25 16:43:23 -57.741246 1.8450 BFGS: 26 16:43:23 -57.841293 1.7952 BFGS: 27 16:43:23 -57.939758 1.7413 BFGS: 28 16:43:23 -58.036608 1.6831 BFGS: 29 16:43:23 -58.131816 1.6205 BFGS: 30 16:43:23 -58.225362 1.5532 BFGS: 31 16:43:23 -58.317247 1.4816 BFGS: 32 16:43:23 -58.407497 1.4059 BFGS: 33 16:43:23 -58.496173 1.3266 BFGS: 34 16:43:23 -58.583379 1.2488 BFGS: 35 16:43:23 -58.669261 1.2286 BFGS: 36 16:43:23 -58.754014 1.2056 BFGS: 37 16:43:23 -58.837870 1.1802 BFGS: 38 16:43:23 -58.921088 1.2234 BFGS: 39 16:43:23 -59.003926 1.3044 BFGS: 40 16:43:23 -59.086620 1.3848 BFGS: 41 16:43:23 -59.169351 1.4642 BFGS: 42 16:43:23 -59.252224 1.5420 BFGS: 43 16:43:23 -59.335252 1.6174 BFGS: 44 16:43:23 -59.418362 1.6896 BFGS: 45 16:43:23 -59.501397 1.7578 BFGS: 46 16:43:23 -59.584151 1.8210 BFGS: 47 16:43:23 -59.666381 1.8785 BFGS: 48 16:43:23 -59.747847 1.9293 BFGS: 49 16:43:23 -59.828332 1.9725 BFGS: 50 16:43:23 -59.907678 2.0071 BFGS: 51 16:43:23 -59.985814 2.0318 BFGS: 52 16:43:23 -60.062806 2.0452 BFGS: 53 16:43:23 -60.138919 2.0454 BFGS: 54 16:43:23 -60.214706 2.0300 BFGS: 55 16:43:23 -60.291149 1.9955 BFGS: 56 16:43:23 -60.369878 1.9372 BFGS: 57 16:43:23 -60.453521 1.8479 BFGS: 58 16:43:23 -60.540475 1.7256 BFGS: 59 16:43:23 -60.875785 19.5505 BFGS: 60 16:43:23 -61.326962 28.0269 BFGS: 61 16:43:23 -62.111136 35.3709 BFGS: 62 16:43:23 -62.731868 37.1696 BFGS: 63 16:43:23 -63.449855 36.5832 BFGS: 64 16:43:23 -64.198766 33.9064 BFGS: 65 16:43:23 -64.925928 29.9381 BFGS: 66 16:43:23 -65.599062 25.4550 BFGS: 67 16:43:23 -66.201073 20.9750 BFGS: 68 16:43:23 -66.722728 16.7770 BFGS: 69 16:43:23 -67.159487 12.9959 BFGS: 70 16:43:23 -67.510860 9.6930 BFGS: 71 16:43:23 -67.780045 6.8893 BFGS: 72 16:43:23 -67.973288 4.5809 BFGS: 73 16:43:23 -68.099189 2.7458 BFGS: 74 16:43:23 -68.168166 1.3500 BFGS: 75 16:43:23 -68.192214 0.4376 BFGS: 76 16:43:23 -68.194358 0.4060 BFGS: 77 16:43:23 -68.196343 0.3167 BFGS: 78 16:43:23 -68.198018 0.1824 BFGS: 79 16:43:24 -68.199096 0.1490 BFGS: 80 16:43:24 -68.199986 0.1812 BFGS: 81 16:43:24 -68.201075 0.1872 BFGS: 82 16:43:24 -68.202305 0.1357 BFGS: 83 16:43:24 -68.203460 0.1423 BFGS: 84 16:43:24 -68.204333 0.1277 BFGS: 85 16:43:24 -68.204923 0.1625 BFGS: 86 16:43:24 -68.205335 0.1926 BFGS: 87 16:43:24 -68.205595 0.1776 BFGS: 88 16:43:24 -68.205730 0.1420 BFGS: 89 16:43:24 -68.205836 0.1058 BFGS: 90 16:43:24 -68.206003 0.0728 BFGS: 91 16:43:24 -68.206243 0.0482 BFGS: 92 16:43:24 -68.206451 0.0279 BFGS: 93 16:43:24 -68.206523 0.0147 BFGS: 94 16:43:24 -68.206529 0.0024 BFGS: 95 16:43:24 -68.206530 0.0001 BFGS: 96 16:43:24 -68.206530 0.0000 BFGS: 97 16:43:24 -68.206530 0.0000 BFGS: 98 16:43:24 -68.206530 0.0000 BFGS: 99 16:43:24 -68.206530 0.0000 BFGS: 100 16:43:24 -68.206530 0.0000 BFGS: 101 16:43:24 -68.206530 0.0000 Minimization converged after 101 steps. Maximum force component: 1.512711872431183e-09 eV/Angstrom Maximum stress component: 2.2740541207078586e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.84765430e-01 0.00000000e+00 0.00000000e+00] [4.15234570e-01 6.24892797e-34 1.30774894e-35] [8.47654298e-02 5.00000000e-01 0.00000000e+00] [9.15234570e-01 5.00000000e-01 5.98443944e-35] [6.72059367e-01 1.41379828e-35 5.00000000e-01] [3.27940633e-01 1.13200335e-35 5.00000000e-01] [1.72059367e-01 5.00000000e-01 5.00000000e-01] [8.27940633e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[8.986429180291752, -6.417742823442172e-36, 0.0], [-4.2226014204463305e-36, 1.7037372305021645, 0.0], [0.0, 0.0, 2.6236438022255064]]) forces = [[-9.64003821e-10 6.88452385e-46 -4.04236333e-33] [ 9.64003821e-10 -6.88452385e-46 8.08472666e-33] [-9.64003821e-10 6.88452385e-46 0.00000000e+00] [ 9.64003821e-10 -6.83084919e-46 0.00000000e+00] [-1.51271187e-09 -1.31251142e-32 0.00000000e+00] [ 1.51271187e-09 7.87506852e-33 0.00000000e+00] [-1.51271187e-09 -2.36252056e-32 0.00000000e+00] [ 1.51271187e-09 7.87506852e-33 0.00000000e+00]] stress = [-2.57784211e-11 2.27405412e-10 -8.47612670e-12 0.00000000e+00 0.00000000e+00 -2.01266131e-34] energy per atom = -8.525816207458268 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0