element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:15:22 -113.231042 2.2184 BFGS: 1 16:15:22 -113.382333 1.1706 BFGS: 2 16:15:22 -113.431577 0.2235 BFGS: 3 16:15:22 -113.433860 0.1670 BFGS: 4 16:15:22 -113.435259 0.1623 BFGS: 5 16:15:22 -113.437118 0.1446 BFGS: 6 16:15:22 -113.440337 0.1678 BFGS: 7 16:15:22 -113.443727 0.2025 BFGS: 8 16:15:22 -113.445712 0.0787 BFGS: 9 16:15:22 -113.446227 0.0574 BFGS: 10 16:15:22 -113.446339 0.0554 BFGS: 11 16:15:22 -113.446433 0.0510 BFGS: 12 16:15:22 -113.446660 0.0390 BFGS: 13 16:15:22 -113.446940 0.0365 BFGS: 14 16:15:22 -113.447181 0.0267 BFGS: 15 16:15:22 -113.447266 0.0103 BFGS: 16 16:15:22 -113.447279 0.0030 BFGS: 17 16:15:22 -113.447279 0.0015 BFGS: 18 16:15:22 -113.447280 0.0014 BFGS: 19 16:15:22 -113.447280 0.0013 BFGS: 20 16:15:22 -113.447280 0.0012 BFGS: 21 16:15:22 -113.447280 0.0015 BFGS: 22 16:15:22 -113.447281 0.0011 BFGS: 23 16:15:22 -113.447281 0.0005 BFGS: 24 16:15:22 -113.447281 0.0001 BFGS: 25 16:15:22 -113.447281 0.0001 BFGS: 26 16:15:22 -113.447281 0.0001 BFGS: 27 16:15:22 -113.447281 0.0001 BFGS: 28 16:15:22 -113.447281 0.0001 BFGS: 29 16:15:22 -113.447281 0.0002 BFGS: 30 16:15:22 -113.447281 0.0001 BFGS: 31 16:15:22 -113.447281 0.0000 BFGS: 32 16:15:22 -113.447281 0.0000 BFGS: 33 16:15:22 -113.447281 0.0000 BFGS: 34 16:15:22 -113.447281 0.0000 BFGS: 35 16:15:22 -113.447281 0.0000 Minimization converged after 35 steps. Maximum force component: 5.124435841526956e-09 eV/Angstrom Maximum stress component: 2.258940777502596e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.64778668e-02 9.01918718e-35 1.24578901e-01] [9.43522133e-01 3.79755250e-34 8.75421099e-01] [5.56477867e-01 5.00000000e-01 1.24578901e-01] [4.43522133e-01 5.00000000e-01 8.75421099e-01] [5.58841037e-01 2.65828675e-34 3.45124341e-01] [4.41158963e-01 1.89877625e-34 6.54875659e-01] [5.88410372e-02 5.00000000e-01 3.45124341e-01] [9.41158963e-01 5.00000000e-01 6.54875659e-01] [2.14022590e-01 5.69632875e-34 9.40935389e-01] [7.85977410e-01 2.84816437e-35 5.90646113e-02] [7.14022590e-01 5.00000000e-01 9.40935389e-01] [2.85977410e-01 5.00000000e-01 5.90646113e-02] [7.25891614e-01 2.27853150e-34 4.18336071e-01] [2.74108386e-01 5.31657350e-34 5.81663929e-01] [2.25891614e-01 5.00000000e-01 4.18336071e-01] [7.74108386e-01 5.00000000e-01 5.81663929e-01]] cellpar = Cell([[9.163534565939996, -1.0016435960974965e-21, -0.014516843820910959], [-1.6831279404515494e-22, 2.535751573106395, 4.794972491349511e-19], [0.49960462842072745, 7.819587013951812e-19, 4.139983791222723]]) forces = [[-7.71551597e-10 3.55277764e-28 1.88197820e-09] [ 7.71551597e-10 -3.55277764e-28 -1.88197820e-09] [-7.71551597e-10 3.55277764e-28 1.88197820e-09] [ 7.71551597e-10 -3.55277764e-28 -1.88197820e-09] [ 5.12443584e-09 -2.28636114e-28 -1.21578471e-09] [-5.12443584e-09 2.28636114e-28 1.21578471e-09] [ 5.12443584e-09 -2.28636114e-28 -1.21578471e-09] [-5.12443584e-09 2.28636114e-28 1.21578471e-09] [ 2.04898533e-09 -5.10493934e-28 -2.70513510e-09] [-2.04898533e-09 5.10493934e-28 2.70513510e-09] [ 2.04898533e-09 -5.10493934e-28 -2.70513510e-09] [-2.04898533e-09 5.10493934e-28 2.70513510e-09] [-4.89402897e-09 -4.02446178e-28 -2.12603961e-09] [ 4.89402897e-09 4.02446178e-28 2.12603961e-09] [-4.89402897e-09 -4.02446178e-28 -2.12603961e-09] [ 4.89402897e-09 4.02446178e-28 2.12603961e-09]] stress = [ 1.00192501e-10 -2.25894078e-10 -1.20932436e-10 -3.79682426e-34 -3.38263154e-12 7.79431180e-33] energy per atom = -7.090455055158528 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0