element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 16:04:44 -67.801392 3.663241 BFGS: 1 16:04:45 -68.340301 3.522667 BFGS: 2 16:04:45 -68.858330 3.384843 BFGS: 3 16:04:45 -69.355889 3.249723 BFGS: 4 16:04:46 -69.833380 3.117263 BFGS: 5 16:04:46 -70.291199 2.987418 BFGS: 6 16:04:46 -70.729734 2.860148 BFGS: 7 16:04:46 -71.149369 2.735407 BFGS: 8 16:04:46 -71.550481 2.613156 BFGS: 9 16:04:46 -71.933439 2.493353 BFGS: 10 16:04:46 -72.298607 2.375956 BFGS: 11 16:04:46 -72.646344 2.260928 BFGS: 12 16:04:46 -72.977002 2.148227 BFGS: 13 16:04:46 -73.290927 2.037817 BFGS: 14 16:04:46 -73.588459 1.929657 BFGS: 15 16:04:46 -73.869935 1.823712 BFGS: 16 16:04:46 -74.135682 1.719944 BFGS: 17 16:04:46 -74.386025 1.618316 BFGS: 18 16:04:47 -74.621282 1.518793 BFGS: 19 16:04:47 -74.841766 1.421340 BFGS: 20 16:04:47 -75.047786 1.325922 BFGS: 21 16:04:47 -75.239643 1.232504 BFGS: 22 16:04:48 -75.417635 1.141054 BFGS: 23 16:04:48 -75.582056 1.051537 BFGS: 24 16:04:48 -75.733192 0.963922 BFGS: 25 16:04:48 -75.871326 0.878176 BFGS: 26 16:04:48 -75.996736 0.794267 BFGS: 27 16:04:49 -76.109696 0.712165 BFGS: 28 16:04:49 -76.210475 0.631839 BFGS: 29 16:04:49 -76.299335 0.553257 BFGS: 30 16:04:49 -76.376538 0.476392 BFGS: 31 16:04:50 -76.442337 0.401213 BFGS: 32 16:04:50 -76.496985 0.327692 BFGS: 33 16:04:50 -76.540726 0.255800 BFGS: 34 16:04:51 -76.573805 0.185509 BFGS: 35 16:04:51 -76.596458 0.116792 BFGS: 36 16:04:51 -76.608920 0.049622 BFGS: 37 16:04:51 -76.611716 0.000978 BFGS: 38 16:04:51 -76.611717 0.000008 BFGS: 39 16:04:51 -76.611717 0.000000 Minimization converged after 39 steps. Maximum force component: 9.94181174431056e-31 eV/Angstrom Maximum stress component: 1.6650013093001995e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[5.377170613346705, -1.1641279303254461e-33, -4.882647474655589e-33], [3.0507115809406624e-33, 5.377170613346705, 1.2165195170866542e-17], [-6.023436293420695e-33, 1.2165195170866552e-17, 5.377170613346705]]) forces = [[-4.33574041e-64 -6.62787450e-32 3.53486640e-31] [-3.09300810e-31 -4.41858300e-32 -4.86044130e-31] [-4.41858300e-32 -6.18601620e-31 3.53486640e-31] [-8.83716599e-32 -2.65114980e-31 -2.20929150e-31] [-2.76161437e-31 -2.65114980e-31 -2.65114980e-31] [ 9.94181174e-31 4.86044130e-31 -3.09300810e-31] [ 1.76743320e-31 2.65114980e-31 5.99790430e-49] [-2.85725713e-64 -1.54650405e-31 1.76743320e-31] [-1.32557490e-31 -8.83716599e-32 -3.97672470e-31] [ 2.20929150e-31 2.65114980e-31 -2.20929150e-31] [-3.53486640e-31 -1.76743320e-31 -1.76743320e-31] [-3.97672470e-31 -4.63951215e-31 -3.09300810e-31] [ 1.32557490e-31 4.41858300e-32 1.32557490e-31] [-3.09300810e-31 1.32557490e-31 5.52322875e-31] [ 6.62787450e-31 -6.62787450e-31 2.20929150e-31] [-1.32557490e-31 -1.76743320e-31 2.65114980e-31]] stress = [-1.66500131e-10 -1.66500131e-10 -1.66500131e-10 8.35654360e-26 3.94223235e-59 -3.12533142e-61] energy per atom = -4.788232291594563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0