element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 15:56:49 -48.585330 0.0863 BFGS: 1 15:56:49 -48.585524 0.0862 BFGS: 2 15:56:49 -48.586806 0.0859 BFGS: 3 15:56:49 -48.587088 0.0858 BFGS: 4 15:56:49 -48.589272 0.1517 BFGS: 5 15:56:49 -48.591836 0.2006 BFGS: 6 15:56:49 -48.594624 0.2383 BFGS: 7 15:56:49 -48.597595 0.2713 BFGS: 8 15:56:49 -48.600693 0.3019 BFGS: 9 15:56:49 -48.603882 0.3310 BFGS: 10 15:56:49 -48.607140 0.3588 BFGS: 11 15:56:49 -48.610456 0.3854 BFGS: 12 15:56:49 -48.613819 0.4107 BFGS: 13 15:56:49 -48.617227 0.4346 BFGS: 14 15:56:49 -48.620684 0.4571 BFGS: 15 15:56:49 -48.624192 0.4778 BFGS: 16 15:56:49 -48.627747 0.4965 BFGS: 17 15:56:49 -48.631340 0.5122 BFGS: 18 15:56:49 -48.634967 0.5240 BFGS: 19 15:56:49 -48.638617 0.5306 BFGS: 20 15:56:49 -48.642270 0.5307 BFGS: 21 15:56:49 -48.645897 0.5232 BFGS: 22 15:56:49 -48.649463 0.5070 BFGS: 23 15:56:49 -48.652923 0.4814 BFGS: 24 15:56:49 -48.656235 0.4463 BFGS: 25 15:56:49 -48.659369 0.4022 BFGS: 26 15:56:49 -48.662323 0.3500 BFGS: 27 15:56:49 -48.665175 0.2884 BFGS: 28 15:56:49 -48.644104 0.4470 BFGS: 29 15:56:49 -48.672338 0.2434 BFGS: 30 15:56:49 -48.675448 0.1937 BFGS: 31 15:56:49 -48.678242 0.1413 BFGS: 32 15:56:49 -48.681831 0.0490 BFGS: 33 15:56:49 -48.682233 0.0128 BFGS: 34 15:56:50 -48.682245 0.0148 BFGS: 35 15:56:50 -48.682252 0.0166 BFGS: 36 15:56:50 -48.682256 0.0183 BFGS: 37 15:56:50 -48.682259 0.0195 BFGS: 38 15:56:50 -48.682261 0.0210 BFGS: 39 15:56:50 -48.682262 0.0213 BFGS: 40 15:56:50 -48.682266 0.0233 BFGS: 41 15:56:50 -48.682271 0.0247 BFGS: 42 15:56:50 -48.682291 0.0295 BFGS: 43 15:56:50 -48.682339 0.0431 BFGS: 44 15:56:50 -48.682471 0.0721 BFGS: 45 15:56:50 -48.682700 0.1120 BFGS: 46 15:56:50 -48.683210 0.1353 BFGS: 47 15:56:50 -48.684184 0.1599 BFGS: 48 15:56:50 -48.685555 0.1607 BFGS: 49 15:56:50 -48.688295 0.0579 BFGS: 50 15:56:50 -48.688618 0.0041 BFGS: 51 15:56:50 -48.688626 0.0003 BFGS: 52 15:56:50 -48.688626 0.0000 BFGS: 53 15:56:50 -48.688626 0.0000 BFGS: 54 15:56:50 -48.688626 0.0000 Minimization converged after 54 steps. Maximum force component: 7.402774626113509e-10 eV/Angstrom Maximum stress component: 2.2777537630882014e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.00111201e-31 0.00000000e+00 3.33063797e-01] [0.00000000e+00 1.00000000e+00 6.66936203e-01] [6.66666667e-01 3.33333333e-01 6.66397131e-01] [6.66666667e-01 3.33333333e-01 2.69535921e-04] [3.33333333e-01 6.66666667e-01 9.99730464e-01] [3.33333333e-01 6.66666667e-01 3.33602869e-01]] cellpar = Cell([[2.4638204349274195, -5.751364263959511e-18, -3.9986331960454255e-16], [-1.2319102174637098, 2.1337310870103687, -2.493111260655734e-15], [-2.226329684067489e-15, -1.5764163707992233e-14, 10.24445863137993]]) forces = [[-1.60876897e-25 -1.13913876e-24 7.40277463e-10] [ 1.60877598e-25 1.13913792e-24 -7.40277463e-10] [-1.60877382e-25 -1.13913829e-24 7.40277463e-10] [ 1.60876735e-25 1.13913829e-24 -7.40277463e-10] [-1.60876998e-25 -1.13913867e-24 7.40277463e-10] [ 1.60877328e-25 1.13913801e-24 -7.40277463e-10]] stress = [ 2.27775376e-11 2.27775376e-11 3.99035607e-12 4.41625209e-26 -1.46242013e-27 1.74017728e-26] energy per atom = -6.820627213622472 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0