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 15:37:10 -16.199390 0.095331 BFGS: 1 15:37:10 -16.199604 0.095523 BFGS: 2 15:37:10 -16.200235 0.096507 BFGS: 3 15:37:10 -16.200714 0.119614 BFGS: 4 15:37:10 -16.203101 0.274822 BFGS: 5 15:37:10 -16.205691 0.372818 BFGS: 6 15:37:10 -16.208578 0.403735 BFGS: 7 15:37:10 -16.211771 0.318962 BFGS: 8 15:37:10 -16.214324 0.101241 BFGS: 9 15:37:10 -16.214792 0.008905 BFGS: 10 15:37:10 -16.214819 0.000399 BFGS: 11 15:37:10 -16.214819 0.000005 BFGS: 12 15:37:10 -16.214819 0.000000 BFGS: 13 15:37:10 -16.214819 0.000000 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 15:37:11 -16.192493 0.315138 BFGS: 1 15:37:11 -16.195283 0.279505 BFGS: 2 15:37:11 -16.198650 0.196495 BFGS: 3 15:37:11 -16.199915 0.183629 BFGS: 4 15:37:11 -16.208641 0.175109 BFGS: 5 15:37:11 -16.213811 0.065823 BFGS: 6 15:37:11 -16.214791 0.019895 BFGS: 7 15:37:11 -16.214809 0.014301 BFGS: 8 15:37:11 -16.214819 0.001346 BFGS: 9 15:37:11 -16.214819 0.000103 BFGS: 10 15:37:11 -16.214819 0.000003 BFGS: 11 15:37:11 -16.214819 0.000000 BFGS: 12 15:37:11 -16.214819 0.000000 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