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_2019v1_C__MO_584345505904_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 -16.180219 0.3789 BFGS: 1 14:41:57 -16.184233 0.2374 BFGS: 2 14:41:57 -16.187568 0.2510 BFGS: 3 14:41:57 -16.188828 0.2488 BFGS: 4 14:41:57 -16.200718 0.2172 BFGS: 5 14:41:57 -16.209759 0.1592 BFGS: 6 14:41:57 -16.215431 0.1154 BFGS: 7 14:41:57 -16.221110 0.1524 BFGS: 8 14:41:57 -16.225256 0.0966 BFGS: 9 14:41:57 -16.226138 0.0270 BFGS: 10 14:41:57 -16.226339 0.0306 BFGS: 11 14:41:57 -16.226354 0.0202 BFGS: 12 14:41:57 -16.226365 0.0037 BFGS: 13 14:41:58 -16.226366 0.0004 BFGS: 14 14:41:58 -16.226366 0.0001 BFGS: 15 14:41:58 -16.226366 0.0000 BFGS: 16 14:41:58 -16.226366 0.0000 BFGS: 17 14:41:58 -16.226366 0.0000 Minimization converged after 17 steps. Maximum force component: 4.038997599755237e-32 eV/Angstrom Maximum stress component: 1.0208538052223708e-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 6.21755390e-36]] cellpar = Cell([[2.45761811119205, 1.3932678321902449e-18, -2.9294279677093993e-37], [-1.228809055596025, 2.1283597170930455, -5.865645305576258e-37], [-4.83539275600319e-37, 9.379393477055447e-37, 3.3872942544354965]]) forces = [[ 4.03899760e-32 2.28978026e-50 -1.35910238e-35] [-4.03899760e-32 -2.28978026e-50 4.81439833e-69]] stress = [-1.02085381e-10 -1.02085381e-10 9.75507155e-11 2.30781283e-46 5.55693190e-47 -1.59503974e-26] energy per atom = -0.7188326785296502 =============================================== ==== 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 -16.224296 0.1485 BFGS: 1 14:41:59 -16.224792 0.0662 BFGS: 2 14:41:59 -16.225019 0.0616 BFGS: 3 14:41:59 -16.225102 0.0606 BFGS: 4 14:41:59 -16.225376 0.0641 BFGS: 5 14:41:59 -16.225731 0.0863 BFGS: 6 14:41:59 -16.226125 0.0759 BFGS: 7 14:41:59 -16.226333 0.0330 BFGS: 8 14:41:59 -16.226365 0.0041 BFGS: 9 14:41:59 -16.226366 0.0004 BFGS: 10 14:41:59 -16.226366 0.0001 BFGS: 11 14:41:59 -16.226366 0.0000 BFGS: 12 14:41:59 -16.226366 0.0000 BFGS: 13 14:41:59 -16.226366 0.0000 Minimization converged after 13 steps. Maximum force component: 1.2116992799645294e-31 eV/Angstrom Maximum stress component: 2.2071751602328847e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[0.33333333 0.66666667 0. ] [0.66666666 0.33333334 0. ]] cellpar = Cell([[2.4576181112690385, -1.690930400031021e-18, -2.450058302127004e-38], [-1.2288090556345193, 2.1283597171597184, -4.884897006483036e-38], [5.75490595519855e-37, -4.541500000000535e-37, 3.3872942530255568]]) forces = [[ 1.21169928e-31 -6.99574905e-32 8.00312110e-70] [-1.21169928e-31 6.99574905e-32 -8.00312110e-70]] stress = [ 2.20717516e-11 2.20717516e-11 -4.94276110e-12 -2.33749442e-35 -9.63966452e-36 -4.12066591e-27] energy per atom = -0.7188326785296466 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0