element(s): ['Si'] 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: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 15:26:55 -71.137291 1.303614 BFGS: 1 15:26:55 -71.246230 0.486865 BFGS: 2 15:26:55 -71.272675 0.306843 BFGS: 3 15:26:55 -71.296048 0.235234 BFGS: 4 15:26:55 -71.304660 0.210808 BFGS: 5 15:26:55 -71.310626 0.201904 BFGS: 6 15:26:55 -71.316121 0.185182 BFGS: 7 15:26:55 -71.322997 0.201677 BFGS: 8 15:26:55 -71.328630 0.152827 BFGS: 9 15:26:55 -71.331827 0.097336 BFGS: 10 15:26:55 -71.333133 0.074084 BFGS: 11 15:26:55 -71.333979 0.050909 BFGS: 12 15:26:55 -71.334757 0.052468 BFGS: 13 15:26:55 -71.335255 0.034073 BFGS: 14 15:26:55 -71.335467 0.020271 BFGS: 15 15:26:55 -71.335566 0.017744 BFGS: 16 15:26:55 -71.335651 0.017615 BFGS: 17 15:26:55 -71.335723 0.017893 BFGS: 18 15:26:55 -71.335767 0.017463 BFGS: 19 15:26:55 -71.335797 0.016160 BFGS: 20 15:26:55 -71.335839 0.013980 BFGS: 21 15:26:55 -71.335919 0.021306 BFGS: 22 15:26:55 -71.336041 0.028053 BFGS: 23 15:26:55 -71.336150 0.021390 BFGS: 24 15:26:55 -71.336191 0.007567 BFGS: 25 15:26:55 -71.336196 0.001149 BFGS: 26 15:26:55 -71.336196 0.001051 BFGS: 27 15:26:55 -71.336196 0.001030 BFGS: 28 15:26:55 -71.336196 0.000939 BFGS: 29 15:26:55 -71.336197 0.000783 BFGS: 30 15:26:55 -71.336197 0.000853 BFGS: 31 15:26:55 -71.336197 0.000707 BFGS: 32 15:26:55 -71.336197 0.000276 BFGS: 33 15:26:55 -71.336197 0.000042 BFGS: 34 15:26:55 -71.336197 0.000026 BFGS: 35 15:26:56 -71.336197 0.000025 BFGS: 36 15:26:56 -71.336197 0.000024 BFGS: 37 15:26:56 -71.336197 0.000023 BFGS: 38 15:26:56 -71.336197 0.000019 BFGS: 39 15:26:56 -71.336197 0.000011 BFGS: 40 15:26:56 -71.336197 0.000006 BFGS: 41 15:26:56 -71.336197 0.000001 BFGS: 42 15:26:56 -71.336197 0.000000 BFGS: 43 15:26:56 -71.336197 0.000000 Minimization converged after 43 steps. Maximum force component: 3.955910093932613e-09 eV/Angstrom Maximum stress component: 2.707510128395923e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.94494068 0. 0.87168039] [0.05505932 0. 0.12831961] [0.44494068 0.5 0.87168039] [0.55505932 0.5 0.12831961] [0.44124285 0. 0.65365506] [0.55875715 0. 0.34634494] [0.94124285 0.5 0.65365506] [0.05875715 0.5 0.34634494] [0.78619706 0. 0.05772667] [0.21380294 0. 0.94227333] [0.28619706 0.5 0.05772667] [0.71380294 0.5 0.94227333] [0.27584489 0. 0.58077569] [0.72415511 0. 0.41922431] [0.77584489 0.5 0.58077569] [0.22415511 0.5 0.41922431]] cellpar = Cell([[13.98797342564208, -2.008753018759933e-18, 0.03374199137412528], [-5.572183693127958e-19, 3.886409400644057, -1.27374538189299e-18], [0.7781075106554743, -2.191832178927625e-18, 6.385955484468623]]) forces = [[-9.09070115e-10 4.08997411e-28 -8.56792307e-10] [ 9.09070115e-10 -4.08997411e-28 8.56792307e-10] [-9.09070115e-10 4.08997411e-28 -8.56792307e-10] [ 9.09070115e-10 -4.08997411e-28 8.56792307e-10] [-3.95591009e-09 6.95566083e-29 1.52052711e-09] [ 3.95591009e-09 -6.95566083e-29 -1.52052711e-09] [-3.95591009e-09 6.95566083e-29 1.52052711e-09] [ 3.95591009e-09 -6.95566083e-29 -1.52052711e-09] [-2.27573026e-09 1.39729598e-27 -3.29096046e-09] [ 2.27573026e-09 -1.39729598e-27 3.29096046e-09] [-2.27573026e-09 1.39729598e-27 -3.29096046e-09] [ 2.27573026e-09 -1.39729598e-27 3.29096046e-09] [ 3.07304918e-09 -4.44933723e-29 -1.21046252e-09] [-3.07304918e-09 4.44933723e-29 1.21046252e-09] [ 3.07304918e-09 -4.44933723e-29 -1.21046252e-09] [-3.07304918e-09 4.44933723e-29 1.21046252e-09]] stress = [-1.08813745e-10 -1.01438346e-10 2.70751013e-10 -2.49218922e-29 -1.77426990e-10 -1.48636915e-29] energy per atom = -4.458512335109029 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0