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_2019v2_C__MO_956135237832_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 -16.181137 0.2543 BFGS: 1 14:41:57 -16.182417 0.2592 BFGS: 2 14:41:57 -16.189625 0.3211 BFGS: 3 14:41:57 -16.196733 0.5610 BFGS: 4 14:41:57 -16.205198 0.7848 BFGS: 5 14:41:57 -16.210766 0.8686 BFGS: 6 14:41:57 -16.223181 0.5510 BFGS: 7 14:41:57 -16.233121 0.0585 BFGS: 8 14:41:57 -16.233942 0.0756 BFGS: 9 14:41:57 -16.238535 0.3586 BFGS: 10 14:41:57 -16.250629 0.4395 BFGS: 11 14:41:57 -16.261043 0.4486 BFGS: 12 14:41:57 -16.266991 0.3815 BFGS: 13 14:41:57 -16.269870 0.2302 BFGS: 14 14:41:57 -16.271509 0.0173 BFGS: 15 14:41:57 -16.271518 0.0002 BFGS: 16 14:41:58 -16.271518 0.0000 BFGS: 17 14:41:58 -16.271518 0.0000 Minimization converged after 17 steps. Maximum force component: 2.4269069051723464e-31 eV/Angstrom Maximum stress component: 4.6123140235954335e-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 2.63501672e-35]] cellpar = Cell([[2.4611759960318076, -8.35882749819264e-18, -2.7879147187698126e-36], [-1.2305879980159038, 2.1314409357480146, -2.9799151102869463e-36], [1.2766364263725274e-36, 3.1347102289860466e-35, 3.1646120918700804]]) forces = [[-2.42690691e-31 1.40117535e-31 -1.26218002e-68] [ 2.42690691e-31 -1.40117535e-31 -5.58691942e-34]] stress = [-4.61231402e-10 -4.61231402e-10 3.21991632e-10 -1.52280898e-34 3.34625349e-45 1.32988913e-25] energy per atom = -0.7732005946268865 =============================================== ==== 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 -16.263298 0.1760 BFGS: 1 14:41:59 -16.263858 0.1708 BFGS: 2 14:41:59 -16.266334 0.1470 BFGS: 3 14:41:59 -16.267806 0.1988 BFGS: 4 14:41:59 -16.270348 0.1910 BFGS: 5 14:41:59 -16.271227 0.0986 BFGS: 6 14:41:59 -16.271518 0.0026 BFGS: 7 14:41:59 -16.271518 0.0000 BFGS: 8 14:41:59 -16.271518 0.0000 BFGS: 9 14:41:59 -16.271518 0.0000 Minimization converged after 9 steps. Maximum force component: 2.83139138956351e-31 eV/Angstrom Maximum stress component: 1.502561606561768e-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 7.20728083e-37]] cellpar = Cell([[2.461175996201982, 4.9897477051205575e-18, 3.9265121706643526e-38], [-1.230587998100991, 2.131440935895389, 1.1984364008886476e-39], [5.391854154157433e-38, 1.538763763835409e-37, 3.164612090244663]]) forces = [[-2.83139139e-31 2.10176303e-31 -2.46305167e-69] [ 1.61793794e-31 -7.00587678e-32 -6.09482119e-34]] stress = [1.50256161e-10 1.50256161e-10 1.59176043e-11 6.66228927e-35 4.94546722e-35 9.77004952e-27] energy per atom = -0.7732005946268581 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0