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: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== 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 14:45:06 -16.199390 0.0953 BFGS: 1 14:45:06 -16.199604 0.0955 BFGS: 2 14:45:06 -16.200235 0.0965 BFGS: 3 14:45:06 -16.200714 0.1196 BFGS: 4 14:45:06 -16.203101 0.2748 BFGS: 5 14:45:06 -16.205691 0.3728 BFGS: 6 14:45:06 -16.208578 0.4037 BFGS: 7 14:45:06 -16.211771 0.3190 BFGS: 8 14:45:06 -16.214324 0.1012 BFGS: 9 14:45:06 -16.214792 0.0089 BFGS: 10 14:45:06 -16.214819 0.0004 BFGS: 11 14:45:06 -16.214819 0.0000 BFGS: 12 14:45:06 -16.214819 0.0000 BFGS: 13 14:45:06 -16.214819 0.0000 Minimization converged after 13 steps. Maximum force component: 1.4354951257239978e-34 eV/Angstrom Maximum stress component: 5.228975120857335e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 6.26915971e-38] [6.66666663e-01 3.33333337e-01 2.37449859e-36]] cellpar = Cell([[2.4653526886978665, -3.712287412069464e-18, 9.74511465594079e-38], [-1.2326763443489333, 2.135058057700621, -9.296001071156917e-37], [1.4882823076907042e-35, 4.320062320001114e-35, 3.57768807923461]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.97151555e-70 -1.73336195e-69 -1.43549513e-34]] stress = [ 5.22897512e-10 5.22897512e-10 -6.50896069e-11 8.40440684e-36 -2.05822740e-45 -5.78439999e-26] energy per atom = -6.813265839063894 =============================================== ==== 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 14:45:07 -16.192493 0.3151 BFGS: 1 14:45:07 -16.195283 0.2795 BFGS: 2 14:45:07 -16.198650 0.1965 BFGS: 3 14:45:07 -16.199915 0.1836 BFGS: 4 14:45:07 -16.208641 0.1751 BFGS: 5 14:45:07 -16.213811 0.0658 BFGS: 6 14:45:07 -16.214791 0.0199 BFGS: 7 14:45:07 -16.214809 0.0143 BFGS: 8 14:45:07 -16.214819 0.0013 BFGS: 9 14:45:07 -16.214819 0.0001 BFGS: 10 14:45:07 -16.214819 0.0000 BFGS: 11 14:45:07 -16.214819 0.0000 BFGS: 12 14:45:07 -16.214819 0.0000 Minimization converged after 12 steps. Maximum force component: 9.724101766681544e-31 eV/Angstrom Maximum stress component: 7.399065712611244e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[0.33333333 0.66666667 0. ] [0.66666666 0.33333334 0. ]] cellpar = Cell([[2.465352688242849, 7.312626172711797e-18, -1.265276507863912e-38], [-1.2326763441214246, 2.1350580573065656, -1.526823627165797e-38], [2.0754151906981287e-37, 2.0205326373071447e-36, 3.577688079840943]]) forces = [[ 9.72410177e-31 -5.61421277e-31 1.14839610e-34] [ 3.33092022e-72 3.24283692e-71 5.74198050e-35]] stress = [-7.39906571e-10 -7.39906571e-10 1.58149952e-11 -1.47077120e-35 3.63921492e-36 -7.18531259e-26] energy per atom = -6.813265839063855 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0