element(s): ['C'] AFLOW prototype label: A_hP2_191_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.4677', '1.6162824'] Parameter values for parameter set 1: ['2.4647', '1.3417049'] model name: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]] ========================================= Step Time Energy fmax BFGS: 0 14:41:57 -16.183227 0.2328 BFGS: 1 14:41:57 -16.185092 0.2386 BFGS: 2 14:41:57 -16.188073 0.2574 BFGS: 3 14:41:57 -16.190476 0.2746 BFGS: 4 14:41:57 -16.199688 0.5276 BFGS: 5 14:41:57 -16.208663 0.7576 BFGS: 6 14:41:57 -16.215215 0.9479 BFGS: 7 14:41:57 -16.223003 0.8575 BFGS: 8 14:41:57 -16.246930 0.2094 BFGS: 9 14:41:57 -16.256967 0.1766 BFGS: 10 14:41:58 -16.263462 0.1740 BFGS: 11 14:41:58 -16.265915 0.2527 BFGS: 12 14:41:58 -16.267002 0.1748 BFGS: 13 14:41:58 -16.268037 0.0058 BFGS: 14 14:41:58 -16.268038 0.0002 BFGS: 15 14:41:58 -16.268038 0.0000 BFGS: 16 14:41:58 -16.268038 0.0000 BFGS: 17 14:41:58 -16.268038 0.0000 BFGS: 18 14:41:58 -16.268038 0.0000 Minimization converged after 18 steps. Maximum force component: 8.66587419731932e-31 eV/Angstrom Maximum stress component: 1.4035296817895532e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 8.77702449e-37] [6.66666663e-01 3.33333337e-01 3.01578290e-36]] cellpar = Cell([[2.452532233168557, -5.613761935185232e-18, 4.758745343774251e-36], [-1.2262661165842785, 2.123955217524152, 8.39857091301401e-36], [1.0449434593594149e-35, -1.0400892542689028e-36, 3.163813931989734]]) forces = [[ 8.66587420e-31 1.74531795e-31 4.06218933e-34] [-8.66587420e-31 -1.74531795e-31 -2.56712994e-66]] stress = [-1.40352968e-11 -1.40352968e-11 5.88427012e-12 1.33749133e-34 -3.30943278e-35 -1.64649955e-27] energy per atom = -0.8202936362297306 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]] ========================================= Step Time Energy fmax BFGS: 0 14:41:59 -16.261467 0.2389 BFGS: 1 14:41:59 -16.262844 0.1240 BFGS: 2 14:41:59 -16.263602 0.0998 BFGS: 3 14:41:59 -16.263783 0.0989 BFGS: 4 14:41:59 -16.266108 0.1590 BFGS: 5 14:41:59 -16.267403 0.1415 BFGS: 6 14:41:59 -16.267954 0.0506 BFGS: 7 14:41:59 -16.268036 0.0057 BFGS: 8 14:41:59 -16.268038 0.0000 BFGS: 9 14:41:59 -16.268038 0.0000 BFGS: 10 14:41:59 -16.268038 0.0000 Minimization converged after 10 steps. Maximum force component: 3.2245113293010097e-31 eV/Angstrom Maximum stress component: 2.0968296551263654e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 3.52256474e-36]] cellpar = Cell([[2.4525322332186907, -3.456871157450315e-18, -1.6404200019198346e-36], [-1.2262661166093454, 2.123955217567567, -1.2595148829152226e-36], [-4.96888620490309e-37, 1.4870518491138831e-36, 3.1638139315318696]]) forces = [[-3.22451133e-31 2.79250873e-31 4.06218933e-34] [-4.03063916e-32 6.98127181e-32 -4.06218933e-34]] stress = [ 2.09682966e-10 2.09682966e-10 -6.13985214e-11 -3.38692767e-46 -7.04960519e-47 2.13398714e-26] energy per atom = -0.8202936362297342 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0