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_001 ==== 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 12:54:35 -53.781711 3.507015 BFGS: 1 12:54:35 -54.107352 3.987530 BFGS: 2 12:54:35 -54.334342 4.121347 BFGS: 3 12:54:35 -54.548325 4.144372 BFGS: 4 12:54:35 -54.756532 4.107840 BFGS: 5 12:54:36 -54.959913 4.031761 BFGS: 6 12:54:36 -55.158151 3.927040 BFGS: 7 12:54:36 -55.350638 3.800737 BFGS: 8 12:54:36 -55.536758 3.657887 BFGS: 9 12:54:36 -55.715991 3.502424 BFGS: 10 12:54:36 -55.887933 3.337759 BFGS: 11 12:54:36 -56.052306 3.167182 BFGS: 12 12:54:36 -56.208953 2.994145 BFGS: 13 12:54:36 -56.357844 2.822472 BFGS: 14 12:54:36 -56.499087 2.656519 BFGS: 15 12:54:36 -56.632952 2.501271 BFGS: 16 12:54:36 -56.759922 2.362302 BFGS: 17 12:54:36 -56.880743 2.245388 BFGS: 18 12:54:36 -56.996470 2.155311 BFGS: 19 12:54:36 -57.108422 2.093099 BFGS: 20 12:54:36 -57.217915 2.050873 BFGS: 21 12:54:37 -57.325680 2.012789 BFGS: 22 12:54:37 -57.431868 1.974211 BFGS: 23 12:54:37 -57.536519 1.933920 BFGS: 24 12:54:37 -57.639648 1.891056 BFGS: 25 12:54:37 -57.741246 1.844976 BFGS: 26 12:54:37 -57.841293 1.795194 BFGS: 27 12:54:37 -57.939758 1.741337 BFGS: 28 12:54:37 -58.036608 1.683141 BFGS: 29 12:54:37 -58.131816 1.620453 BFGS: 30 12:54:37 -58.225362 1.553249 BFGS: 31 12:54:37 -58.317247 1.481649 BFGS: 32 12:54:37 -58.407497 1.405948 BFGS: 33 12:54:37 -58.496173 1.326630 BFGS: 34 12:54:37 -58.583379 1.248801 BFGS: 35 12:54:37 -58.669261 1.228614 BFGS: 36 12:54:38 -58.754014 1.205575 BFGS: 37 12:54:38 -58.837870 1.180233 BFGS: 38 12:54:38 -58.921088 1.223448 BFGS: 39 12:54:38 -59.003926 1.304395 BFGS: 40 12:54:38 -59.086620 1.384828 BFGS: 41 12:54:38 -59.169351 1.464247 BFGS: 42 12:54:38 -59.252224 1.542022 BFGS: 43 12:54:38 -59.335252 1.617416 BFGS: 44 12:54:38 -59.418362 1.689617 BFGS: 45 12:54:38 -59.501397 1.757772 BFGS: 46 12:54:38 -59.584151 1.821018 BFGS: 47 12:54:38 -59.666381 1.878485 BFGS: 48 12:54:38 -59.747847 1.929286 BFGS: 49 12:54:38 -59.828332 1.972487 BFGS: 50 12:54:38 -59.907678 2.007051 BFGS: 51 12:54:39 -59.985814 2.031770 BFGS: 52 12:54:39 -60.062806 2.045173 BFGS: 53 12:54:39 -60.138919 2.045390 BFGS: 54 12:54:39 -60.214706 2.029954 BFGS: 55 12:54:39 -60.291149 1.995494 BFGS: 56 12:54:39 -60.369878 1.937210 BFGS: 57 12:54:39 -60.453521 1.847909 BFGS: 58 12:54:39 -60.540475 1.725553 BFGS: 59 12:54:39 -60.875785 19.550511 BFGS: 60 12:54:39 -61.326962 28.026890 BFGS: 61 12:54:39 -62.111136 35.370880 BFGS: 62 12:54:39 -62.731868 37.169551 BFGS: 63 12:54:39 -63.449855 36.583199 BFGS: 64 12:54:39 -64.198766 33.906384 BFGS: 65 12:54:39 -64.925928 29.938051 BFGS: 66 12:54:39 -65.599062 25.454960 BFGS: 67 12:54:40 -66.201073 20.974992 BFGS: 68 12:54:40 -66.722728 16.776951 BFGS: 69 12:54:40 -67.159487 12.995901 BFGS: 70 12:54:40 -67.510860 9.692957 BFGS: 71 12:54:40 -67.780045 6.889331 BFGS: 72 12:54:40 -67.973288 4.580937 BFGS: 73 12:54:40 -68.099189 2.745796 BFGS: 74 12:54:40 -68.168166 1.350040 BFGS: 75 12:54:40 -68.192214 0.437588 BFGS: 76 12:54:40 -68.194358 0.406034 BFGS: 77 12:54:40 -68.196343 0.316730 BFGS: 78 12:54:40 -68.198018 0.182362 BFGS: 79 12:54:40 -68.199096 0.148990 BFGS: 80 12:54:41 -68.199986 0.181222 BFGS: 81 12:54:41 -68.201075 0.187183 BFGS: 82 12:54:41 -68.202305 0.135707 BFGS: 83 12:54:41 -68.203460 0.142330 BFGS: 84 12:54:41 -68.204333 0.127729 BFGS: 85 12:54:41 -68.204923 0.162550 BFGS: 86 12:54:41 -68.205335 0.192626 BFGS: 87 12:54:41 -68.205595 0.177615 BFGS: 88 12:54:41 -68.205730 0.141974 BFGS: 89 12:54:41 -68.205836 0.105800 BFGS: 90 12:54:41 -68.206003 0.072825 BFGS: 91 12:54:41 -68.206243 0.048242 BFGS: 92 12:54:41 -68.206451 0.027882 BFGS: 93 12:54:42 -68.206523 0.014673 BFGS: 94 12:54:42 -68.206529 0.002369 BFGS: 95 12:54:42 -68.206530 0.000136 BFGS: 96 12:54:42 -68.206530 0.000023 BFGS: 97 12:54:42 -68.206530 0.000004 BFGS: 98 12:54:42 -68.206530 0.000000 BFGS: 99 12:54:42 -68.206530 0.000000 BFGS: 100 12:54:42 -68.206530 0.000000 BFGS: 101 12:54:42 -68.206530 0.000000 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