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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 14:42:46 -20.434386 31.8783 BFGS: 1 14:42:46 -22.571812 12.3155 BFGS: 2 14:42:46 -23.090538 3.9197 BFGS: 3 14:42:46 -23.192610 1.2624 BFGS: 4 14:42:46 -23.235328 1.3873 BFGS: 5 14:42:46 -23.290394 2.0473 BFGS: 6 14:42:46 -23.350818 3.0335 BFGS: 7 14:42:46 -23.430133 3.6838 BFGS: 8 14:42:46 -23.532126 4.1231 BFGS: 9 14:42:46 -23.662485 4.3860 BFGS: 10 14:42:46 -23.825381 4.5097 BFGS: 11 14:42:46 -24.024919 4.5247 BFGS: 12 14:42:46 -24.266118 5.0311 BFGS: 13 14:42:46 -24.556976 6.0900 BFGS: 14 14:42:47 -24.909612 7.2927 BFGS: 15 14:42:47 -25.331192 8.7901 BFGS: 16 14:42:47 -25.839755 10.7349 BFGS: 17 14:42:47 -26.461468 13.3158 BFGS: 18 14:42:47 -27.222430 16.4162 BFGS: 19 14:42:47 -28.165371 20.7100 BFGS: 20 14:42:47 -29.346244 26.0553 BFGS: 21 14:42:47 -30.828652 32.7961 BFGS: 22 14:42:47 -32.693465 41.4393 BFGS: 23 14:42:47 -35.045276 52.2994 BFGS: 24 14:42:47 -37.998403 65.4538 BFGS: 25 14:42:47 -41.634643 78.9998 BFGS: 26 14:42:47 -45.835478 85.6516 BFGS: 27 14:42:47 -49.818115 63.6561 BFGS: 28 14:42:47 -50.753404 58.1371 BFGS: 29 14:42:47 -51.165178 19.2819 BFGS: 30 14:42:47 -51.295324 5.7401 BFGS: 31 14:42:47 -51.376906 6.7665 BFGS: 32 14:42:47 -51.395857 3.9513 BFGS: 33 14:42:47 -51.399707 0.1806 BFGS: 34 14:42:47 -51.399717 0.0057 BFGS: 35 14:42:47 -51.399717 0.0000 BFGS: 36 14:42:47 -51.399717 0.0000 Minimization converged after 36 steps. Maximum force component: 7.968459181076868e-30 eV/Angstrom Maximum stress component: 2.4592065785913424e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 4.21610640e-36] [6.66666663e-01 3.33333337e-01 2.53774538e-35]] cellpar = Cell([[2.525305515946559, 4.251441342378182e-18, -3.672253590236315e-37], [-1.2626527579732796, 2.186978729126692, -3.1129783325926585e-35], [-9.363287517911182e-35, -1.4844266643670849e-33, 1.4646477038248011]]) forces = [[-7.96845918e-30 4.60059205e-30 -6.47130115e-65] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 2.44061786e-11 2.44061786e-11 -2.45920658e-11 3.94011049e-44 6.75887432e-45 -1.05285962e-26] energy per atom = -25.6998583195533 =============================================== ==== 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 14:42:48 -21.025631 32.6063 BFGS: 1 14:42:48 -23.232436 12.7333 BFGS: 2 14:42:48 -23.881132 3.9685 BFGS: 3 14:42:48 -24.112728 3.5117 BFGS: 4 14:42:48 -24.301041 4.0082 BFGS: 5 14:42:48 -24.493326 4.6714 BFGS: 6 14:42:48 -24.707162 5.3708 BFGS: 7 14:42:48 -24.955471 6.2072 BFGS: 8 14:42:48 -25.253063 7.2131 BFGS: 9 14:42:48 -25.615936 8.4827 BFGS: 10 14:42:48 -26.061103 10.1174 BFGS: 11 14:42:48 -26.606981 11.9758 BFGS: 12 14:42:48 -27.267959 14.2604 BFGS: 13 14:42:49 -28.074664 17.3465 BFGS: 14 14:42:49 -29.057221 21.0078 BFGS: 15 14:42:49 -30.251928 25.4225 BFGS: 16 14:42:49 -31.698989 30.8739 BFGS: 17 14:42:49 -33.453155 37.5387 BFGS: 18 14:42:49 -35.576455 45.4997 BFGS: 19 14:42:49 -38.131209 54.7214 BFGS: 20 14:42:49 -41.160627 63.8763 BFGS: 21 14:42:49 -44.600872 70.0592 BFGS: 22 14:42:49 -48.115131 64.8239 BFGS: 23 14:42:49 -50.702053 26.2149 BFGS: 24 14:42:49 -50.596454 54.2527 BFGS: 25 14:42:49 -51.134149 7.8517 BFGS: 26 14:42:49 -51.236451 6.3450 BFGS: 27 14:42:49 -51.394512 1.6285 BFGS: 28 14:42:49 -51.399623 0.2372 BFGS: 29 14:42:49 -51.399715 0.0699 BFGS: 30 14:42:49 -51.399717 0.0079 BFGS: 31 14:42:49 -51.399717 0.0002 BFGS: 32 14:42:49 -51.399717 0.0000 BFGS: 33 14:42:49 -51.399717 0.0000 BFGS: 34 14:42:49 -51.399717 0.0000 Minimization converged after 34 steps. Maximum force component: 1.5936918362143245e-29 eV/Angstrom Maximum stress component: 2.251971656424794e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 4.41045442e-35] [6.66666663e-01 3.33333337e-01 9.94624379e-35]] cellpar = Cell([[2.525305515944897, -1.5975198492530667e-17, -7.232271227405202e-35], [-1.2626527579724485, 2.1869787291252503, -1.2662155485895326e-34], [-1.4850882115971355e-34, 4.6081576834121224e-34, 1.4646477038265253]]) forces = [[ 1.59369184e-29 -9.20118411e-30 2.28449249e-64] [-7.96845918e-30 4.60059205e-30 -1.14224624e-64]] stress = [-8.78164968e-11 -8.78164968e-11 2.25197166e-10 4.81008486e-34 -2.77710379e-34 -1.50296370e-26] energy per atom = -25.699858319553304 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0