element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 15:56:51 -309.110846 1.039681 BFGS: 1 15:56:51 -309.270244 0.219214 BFGS: 2 15:56:51 -309.278996 0.215149 BFGS: 3 15:56:51 -309.286884 0.207843 BFGS: 4 15:56:51 -309.289658 0.203001 BFGS: 5 15:56:51 -309.300656 0.174260 BFGS: 6 15:56:51 -309.310727 0.155708 BFGS: 7 15:56:51 -309.323440 0.191080 BFGS: 8 15:56:51 -309.334018 0.155748 BFGS: 9 15:56:51 -309.338162 0.065947 BFGS: 10 15:56:51 -309.338994 0.021987 BFGS: 11 15:56:52 -309.339091 0.012817 BFGS: 12 15:56:52 -309.339102 0.012543 BFGS: 13 15:56:52 -309.339109 0.012506 BFGS: 14 15:56:52 -309.339119 0.012216 BFGS: 15 15:56:52 -309.339135 0.011096 BFGS: 16 15:56:52 -309.339161 0.008488 BFGS: 17 15:56:52 -309.339189 0.008183 BFGS: 18 15:56:52 -309.339206 0.004918 BFGS: 19 15:56:52 -309.339212 0.002034 BFGS: 20 15:56:52 -309.339214 0.001990 BFGS: 21 15:56:52 -309.339216 0.002250 BFGS: 22 15:56:52 -309.339218 0.001657 BFGS: 23 15:56:52 -309.339219 0.001173 BFGS: 24 15:56:52 -309.339219 0.000444 BFGS: 25 15:56:52 -309.339219 0.000094 BFGS: 26 15:56:52 -309.339219 0.000017 BFGS: 27 15:56:52 -309.339219 0.000005 BFGS: 28 15:56:52 -309.339219 0.000002 BFGS: 29 15:56:53 -309.339219 0.000000 BFGS: 30 15:56:53 -309.339219 0.000000 BFGS: 31 15:56:53 -309.339219 0.000000 BFGS: 32 15:56:53 -309.339219 0.000000 BFGS: 33 15:56:53 -309.339219 0.000000 BFGS: 34 15:56:53 -309.339219 0.000000 Minimization converged after 34 steps. Maximum force component: 5.15339931839165e-09 eV/Angstrom Maximum stress component: 9.144975788787869e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.66717627e-31 7.26066597e-31 5.17708228e-01] [0.00000000e+00 1.01663372e-16 4.82291772e-01] [6.66666667e-01 3.33333333e-01 8.51041561e-01] [6.66666667e-01 3.33333333e-01 8.15625106e-01] [3.33333333e-01 6.66666667e-01 1.84374894e-01] [3.33333333e-01 6.66666667e-01 1.48958439e-01] [4.57007799e-31 9.18928036e-31 6.72732297e-01] [0.00000000e+00 4.70808809e-31 3.27267703e-01] [6.66666667e-01 3.33333333e-01 6.06563023e-03] [6.66666667e-01 3.33333333e-01 6.60601036e-01] [3.33333333e-01 6.66666667e-01 3.39398964e-01] [3.33333333e-01 6.66666667e-01 9.93934370e-01] [5.14668057e-31 1.00968636e-30 7.07878740e-01] [0.00000000e+00 4.08412461e-31 2.92121260e-01] [6.66666667e-01 3.33333333e-01 4.12120731e-02] [6.66666667e-01 3.33333333e-01 6.25454594e-01] [3.33333333e-01 6.66666667e-01 3.74545406e-01] [3.33333333e-01 6.66666667e-01 9.58787927e-01] [5.74404556e-31 1.09477229e-30 7.68409611e-01] [0.00000000e+00 3.30417025e-31 2.31590389e-01] [6.66666667e-01 3.33333333e-01 1.01742944e-01] [6.66666667e-01 3.33333333e-01 5.64923723e-01] [3.33333333e-01 6.66666667e-01 4.35076277e-01] [3.33333333e-01 6.66666667e-01 8.98257056e-01] [5.42853685e-31 1.10044469e-30 8.03599828e-01] [0.00000000e+00 2.69438776e-31 1.96400172e-01] [6.66666667e-01 3.33333333e-01 1.36933161e-01] [6.66666667e-01 3.33333333e-01 5.29733506e-01] [3.33333333e-01 6.66666667e-01 4.70266494e-01] [3.33333333e-01 6.66666667e-01 8.63066839e-01] [6.34751945e-31 1.29897852e-30 9.10887909e-01] [0.00000000e+00 1.23374597e-31 8.91120909e-02] [6.66666667e-01 3.33333333e-01 2.44221242e-01] [6.66666667e-01 3.33333333e-01 4.22445424e-01] [3.33333333e-01 6.66666667e-01 5.77554576e-01] [3.33333333e-01 6.66666667e-01 7.55778758e-01] [6.59694115e-31 1.30465092e-30 9.46140461e-01] [0.00000000e+00 8.18952069e-32 5.38595387e-02] [6.66666667e-01 3.33333333e-01 2.79473795e-01] [6.66666667e-01 3.33333333e-01 3.87192872e-01] [3.33333333e-01 6.66666667e-01 6.12807128e-01] [3.33333333e-01 6.66666667e-01 7.20526205e-01]] cellpar = Cell([[2.509131025409867, -6.791162316390689e-19, 2.4138637336818767e-18], [-1.2545655127049335, 2.172971209428643, 4.7754976090535446e-18], [4.169120691589628e-17, 1.1931040934036049e-16, 43.34258234370765]]) forces = [[ 4.75750219e-27 1.36145354e-26 4.94583102e-09] [-4.75740597e-27 -1.36146069e-26 -4.94583102e-09] [ 4.75743346e-27 1.36146069e-26 4.94583102e-09] [-4.75737505e-27 -1.36145533e-26 -4.94583102e-09] [ 4.75748157e-27 1.36145711e-26 4.94583102e-09] [-4.75741285e-27 -1.36145711e-26 -4.94583102e-09] [ 3.26563887e-28 9.34932290e-28 3.39643665e-10] [-3.26648079e-28 -9.35042402e-28 -3.39643665e-10] [ 3.26565606e-28 9.34947170e-28 3.39643665e-10] [-3.26730552e-28 -9.34982882e-28 -3.39643665e-10] [ 3.26551860e-28 9.34923362e-28 3.39643665e-10] [-3.26730552e-28 -9.34994786e-28 -3.39643665e-10] [ 4.95706581e-27 1.41859387e-26 5.15339932e-09] [-4.95695585e-27 -1.41859148e-26 -5.15339932e-09] [ 4.95707268e-27 1.41859029e-26 5.15339932e-09] [-4.95694210e-27 -1.41859148e-26 -5.15339932e-09] [ 4.95710705e-27 1.41859148e-26 5.15339932e-09] [-4.95694210e-27 -1.41859148e-26 -5.15339932e-09] [ 4.41873454e-27 1.26448723e-26 4.59362345e-09] [-4.41879639e-27 -1.26449556e-26 -4.59362345e-09] [ 4.41863144e-27 1.26448604e-26 4.59362345e-09] [-4.41876890e-27 -1.26450509e-26 -4.59362345e-09] [ 4.41868643e-27 1.26448604e-26 4.59362345e-09] [-4.41865894e-27 -1.26450032e-26 -4.59362345e-09] [-4.57134115e-28 -1.30789092e-27 -4.75128071e-10] [ 4.57286604e-28 1.30785149e-27 4.75128071e-10] [-4.57190385e-28 -1.30787530e-27 -4.75128071e-10] [ 4.57327841e-28 1.30775626e-27 4.75128071e-10] [-4.57135403e-28 -1.30789911e-27 -4.75128071e-10] [ 4.57293477e-28 1.30776816e-27 4.75128071e-10] [ 4.66358294e-27 1.33444372e-26 4.84778439e-09] [-4.66353139e-27 -1.33445205e-26 -4.84778439e-09] [ 4.66354514e-27 1.33444491e-26 4.84778439e-09] [-4.66354857e-27 -1.33444967e-26 -4.84778439e-09] [ 4.66357607e-27 1.33444491e-26 4.84778439e-09] [-4.66354857e-27 -1.33444967e-26 -4.84778439e-09] [ 3.85159578e-27 1.10224236e-26 4.00412768e-09] [-3.85176072e-27 -1.10221379e-26 -4.00412768e-09] [ 3.85171949e-27 1.10223760e-26 4.00412768e-09] [-3.85171691e-27 -1.10221617e-26 -4.00412768e-09] [ 3.85159578e-27 1.10224236e-26 4.00412768e-09] [-3.85176416e-27 -1.10221320e-26 -4.00412768e-09]] stress = [ 9.14497579e-11 9.14497579e-11 -7.34929303e-11 8.02930477e-27 -1.40099957e-26 7.33332066e-26] energy per atom = -7.365219503167785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0