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 16:59:20 -16.199390 0.095331 BFGS: 1 16:59:20 -16.199604 0.095523 BFGS: 2 16:59:20 -16.200235 0.096507 BFGS: 3 16:59:20 -16.200714 0.119614 BFGS: 4 16:59:20 -16.203101 0.274822 BFGS: 5 16:59:20 -16.205691 0.372818 BFGS: 6 16:59:20 -16.208578 0.403735 BFGS: 7 16:59:20 -16.211771 0.318962 BFGS: 8 16:59:20 -16.214324 0.101241 BFGS: 9 16:59:20 -16.214792 0.008905 BFGS: 10 16:59:20 -16.214819 0.000399 BFGS: 11 16:59:20 -16.214819 0.000005 BFGS: 12 16:59:20 -16.214819 0.000000 BFGS: 13 16:59:20 -16.214819 0.000000 Minimization converged after 13 steps. Maximum force component: 2.456218088474977e-31 eV/Angstrom Maximum stress component: 5.228946090439613e-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 2.36862662e-36]] cellpar = Cell([[2.465352688697866, 1.6260347015280808e-19, 1.5052015524051886e-37], [-1.232676344348933, 2.135058057700621, 5.992306509127126e-37], [-2.7209849083472036e-37, 2.5005521876989985e-36, 3.5776880792346]]) forces = [[ 6.07756361e-32 -2.45621809e-31 -7.38842993e-68] [-3.03878180e-32 1.92988564e-31 5.91121233e-68]] stress = [ 5.22894609e-10 5.22894609e-10 -6.50930495e-11 4.20220342e-36 7.27842983e-36 -9.92014750e-26] energy per atom = -6.813265839063891 =============================================== ==== 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 16:59:21 -16.192493 0.315138 BFGS: 1 16:59:21 -16.195283 0.279505 BFGS: 2 16:59:21 -16.198650 0.196495 BFGS: 3 16:59:21 -16.199915 0.183629 BFGS: 4 16:59:21 -16.208641 0.175109 BFGS: 5 16:59:21 -16.213811 0.065823 BFGS: 6 16:59:21 -16.214791 0.019895 BFGS: 7 16:59:21 -16.214809 0.014301 BFGS: 8 16:59:21 -16.214819 0.001346 BFGS: 9 16:59:21 -16.214819 0.000103 BFGS: 10 16:59:21 -16.214819 0.000003 BFGS: 11 16:59:21 -16.214819 0.000000 BFGS: 12 16:59:21 -16.214819 0.000000 Minimization converged after 12 steps. Maximum force component: 7.29307632501116e-31 eV/Angstrom Maximum stress component: 7.399066028335239e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 5.87747175e-39] [6.66666663e-01 3.33333337e-01 1.13639616e-35]] cellpar = Cell([[2.4653526882428496, 3.2552110767200262e-18, -8.606809938054247e-38], [-1.2326763441214248, 2.1350580573065643, 3.4190575539188266e-37], [-1.6473455846754615e-36, -3.5023885345576094e-36, 3.5776880798408994]]) forces = [[-7.29307633e-31 4.21065958e-31 8.44029606e-68] [ 7.29307633e-31 -4.21065958e-31 7.89522319e-35]] stress = [-7.39906603e-10 -7.39906603e-10 1.58148800e-11 5.88308479e-35 4.36705790e-35 -1.59218829e-25] energy per atom = -6.813265839063852 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0