element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 16:30:28 -311.110733 0.326387 BFGS: 1 16:30:28 -311.135016 0.323535 BFGS: 2 16:30:28 -311.179603 0.311238 BFGS: 3 16:30:28 -311.187470 0.306735 BFGS: 4 16:30:28 -311.227955 0.278065 BFGS: 5 16:30:28 -311.256247 0.249466 BFGS: 6 16:30:28 -311.278185 0.222103 BFGS: 7 16:30:29 -311.298519 0.196408 BFGS: 8 16:30:29 -311.319968 0.171868 BFGS: 9 16:30:29 -311.343043 0.162056 BFGS: 10 16:30:29 -311.367087 0.170171 BFGS: 11 16:30:29 -311.391004 0.164387 BFGS: 12 16:30:29 -311.413541 0.145451 BFGS: 13 16:30:29 -311.433364 0.168171 BFGS: 14 16:30:29 -311.448945 0.161470 BFGS: 15 16:30:29 -311.457402 0.107554 BFGS: 16 16:30:29 -311.459948 0.055859 BFGS: 17 16:30:29 -311.461733 0.023209 BFGS: 18 16:30:29 -311.462076 0.017856 BFGS: 19 16:30:29 -311.462335 0.014992 BFGS: 20 16:30:29 -311.462448 0.007486 BFGS: 21 16:30:29 -311.462486 0.006061 BFGS: 22 16:30:29 -311.462496 0.003841 BFGS: 23 16:30:29 -311.462501 0.002445 BFGS: 24 16:30:29 -311.462502 0.001388 BFGS: 25 16:30:29 -311.462503 0.000546 BFGS: 26 16:30:29 -311.462503 0.000571 BFGS: 27 16:30:29 -311.462503 0.000568 BFGS: 28 16:30:29 -311.462503 0.000556 BFGS: 29 16:30:29 -311.462503 0.000548 BFGS: 30 16:30:29 -311.462503 0.000543 BFGS: 31 16:30:29 -311.462503 0.000533 BFGS: 32 16:30:29 -311.462503 0.000508 BFGS: 33 16:30:30 -311.462503 0.000531 BFGS: 34 16:30:30 -311.462503 0.000560 BFGS: 35 16:30:30 -311.462504 0.000591 BFGS: 36 16:30:30 -311.462504 0.000403 BFGS: 37 16:30:30 -311.462504 0.000249 BFGS: 38 16:30:30 -311.462504 0.000238 BFGS: 39 16:30:30 -311.462504 0.000198 BFGS: 40 16:30:30 -311.462504 0.000140 BFGS: 41 16:30:30 -311.462504 0.000093 BFGS: 42 16:30:30 -311.462504 0.000077 BFGS: 43 16:30:30 -311.462504 0.000037 BFGS: 44 16:30:30 -311.462504 0.000018 BFGS: 45 16:30:30 -311.462504 0.000005 BFGS: 46 16:30:30 -311.462504 0.000001 BFGS: 47 16:30:30 -311.462504 0.000001 BFGS: 48 16:30:30 -311.462504 0.000000 BFGS: 49 16:30:30 -311.462504 0.000000 BFGS: 50 16:30:30 -311.462504 0.000000 BFGS: 51 16:30:30 -311.462504 0.000000 BFGS: 52 16:30:30 -311.462504 0.000000 BFGS: 53 16:30:30 -311.462504 0.000000 BFGS: 54 16:30:30 -311.462504 0.000000 Minimization converged after 54 steps. Maximum force component: 7.3943843960675304e-09 eV/Angstrom Maximum stress component: 5.194314709572403e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 3.18039955e-01] [7.44889452e-35 0.00000000e+00 8.18039955e-01] [4.77699825e-35 0.00000000e+00 6.81960045e-01] [2.37871160e-35 3.35545983e-35 1.81960045e-01] [3.33333333e-01 6.66666667e-01 3.19521574e-01] [6.66666667e-01 3.33333333e-01 8.19521574e-01] [6.66666667e-01 3.33333333e-01 6.80478426e-01] [3.33333333e-01 6.66666667e-01 1.80478426e-01] [5.34895090e-01 6.97901794e-02 2.50000000e-01] [9.30209821e-01 4.65104910e-01 2.50000000e-01] [5.34895090e-01 4.65104910e-01 2.50000000e-01] [4.65104910e-01 9.30209821e-01 7.50000000e-01] [6.97901794e-02 5.34895090e-01 7.50000000e-01] [4.65104910e-01 5.34895090e-01 7.50000000e-01] [7.96955319e-01 5.93910638e-01 2.50000000e-01] [4.06089362e-01 2.03044681e-01 2.50000000e-01] [7.96955319e-01 2.03044681e-01 2.50000000e-01] [2.03044681e-01 4.06089362e-01 7.50000000e-01] [5.93910638e-01 7.96955319e-01 7.50000000e-01] [2.03044681e-01 7.96955319e-01 7.50000000e-01] [5.42058786e-01 8.41175722e-02 6.34225070e-01] [9.15882428e-01 4.57941214e-01 6.34225070e-01] [5.42058786e-01 4.57941214e-01 6.34225070e-01] [4.57941214e-01 9.15882428e-01 1.34225070e-01] [8.41175722e-02 5.42058786e-01 1.34225070e-01] [4.57941214e-01 5.42058786e-01 1.34225070e-01] [8.41175722e-02 5.42058786e-01 3.65774930e-01] [4.57941214e-01 9.15882428e-01 3.65774930e-01] [4.57941214e-01 5.42058786e-01 3.65774930e-01] [9.15882428e-01 4.57941214e-01 8.65774930e-01] [5.42058786e-01 8.41175722e-02 8.65774930e-01] [5.42058786e-01 4.57941214e-01 8.65774930e-01] [8.76813823e-01 7.53627646e-01 1.39279844e-01] [2.46372354e-01 1.23186177e-01 1.39279844e-01] [8.76813823e-01 1.23186177e-01 1.39279844e-01] [1.23186177e-01 2.46372354e-01 6.39279844e-01] [7.53627646e-01 8.76813823e-01 6.39279844e-01] [1.23186177e-01 8.76813823e-01 6.39279844e-01] [7.53627646e-01 8.76813823e-01 8.60720156e-01] [1.23186177e-01 2.46372354e-01 8.60720156e-01] [1.23186177e-01 8.76813823e-01 8.60720156e-01] [2.46372354e-01 1.23186177e-01 3.60720156e-01] [8.76813823e-01 7.53627646e-01 3.60720156e-01] [8.76813823e-01 1.23186177e-01 3.60720156e-01] [2.80813108e-01 9.50465266e-01 6.44442605e-02] [4.95347337e-02 3.30347842e-01 6.44442605e-02] [6.69652158e-01 7.19186892e-01 6.44442605e-02] [7.19186892e-01 4.95347337e-02 5.64444261e-01] [9.50465266e-01 6.69652158e-01 5.64444261e-01] [3.30347842e-01 2.80813108e-01 5.64444261e-01] [9.50465266e-01 2.80813108e-01 9.35555739e-01] [3.30347842e-01 4.95347337e-02 9.35555739e-01] [7.19186892e-01 6.69652158e-01 9.35555739e-01] [4.95347337e-02 7.19186892e-01 4.35555739e-01] [6.69652158e-01 9.50465266e-01 4.35555739e-01] [2.80813108e-01 3.30347842e-01 4.35555739e-01] [7.19186892e-01 4.95347337e-02 9.35555739e-01] [9.50465266e-01 6.69652158e-01 9.35555739e-01] [3.30347842e-01 2.80813108e-01 9.35555739e-01] [2.80813108e-01 9.50465266e-01 4.35555739e-01] [4.95347337e-02 3.30347842e-01 4.35555739e-01] [6.69652158e-01 7.19186892e-01 4.35555739e-01] [4.95347337e-02 7.19186892e-01 6.44442605e-02] [6.69652158e-01 9.50465266e-01 6.44442605e-02] [2.80813108e-01 3.30347842e-01 6.44442605e-02] [9.50465266e-01 2.80813108e-01 5.64444261e-01] [3.30347842e-01 4.95347337e-02 5.64444261e-01] [7.19186892e-01 6.69652158e-01 5.64444261e-01]] cellpar = Cell([[10.321343414168108, 9.821534226683925e-18, -8.714459257066488e-38], [-5.160671707084054, 8.938545597852794, -8.592002539312205e-39], [-7.439249489640325e-38, 3.556235199602675e-36, 16.881144443571966]]) forces = [[ 8.48135865e-31 -2.93802882e-31 -7.50565297e-10] [-8.48135865e-31 2.93802882e-31 -7.50565297e-10] [-8.48135865e-31 2.93802882e-31 7.50565297e-10] [ 8.48135865e-31 -8.81408646e-31 7.50565297e-10] [ 2.54440760e-31 -1.46901441e-31 9.02609820e-10] [-1.69627173e-31 1.89985222e-46 9.02609820e-10] [ 3.97765665e-48 -1.90146635e-46 -9.02609820e-10] [ 3.39254346e-31 -2.93802882e-31 -9.02609820e-10] [-2.14331750e-25 -2.47029336e-09 -6.93587234e-32] [ 2.13933681e-09 1.23514668e-09 6.93587234e-32] [-2.13933681e-09 1.23514668e-09 -3.46793617e-32] [ 7.53659724e-27 2.47029336e-09 5.20190425e-32] [-2.13933681e-09 -1.23514668e-09 2.52709000e-47] [ 2.13933681e-09 -1.23514668e-09 2.60095213e-32] [-1.41691289e-25 7.39438440e-09 -1.38717447e-31] [-6.40372473e-09 -3.69719220e-09 1.38717447e-31] [ 6.40372473e-09 -3.69719220e-09 1.38717447e-31] [ 6.75292237e-25 -7.39438440e-09 -1.38717447e-31] [ 6.40372473e-09 3.69719220e-09 -2.08076170e-31] [-6.40372473e-09 3.69719220e-09 6.93587234e-32] [ 1.85598805e-26 -1.89926977e-10 2.02850440e-10] [ 1.64481587e-10 9.49634885e-11 2.02850440e-10] [-1.64481587e-10 9.49634885e-11 2.02850440e-10] [ 1.10398462e-26 1.89926977e-10 2.02850440e-10] [-1.64481587e-10 -9.49634885e-11 2.02850440e-10] [ 1.64481587e-10 -9.49634885e-11 2.02850440e-10] [-1.64481587e-10 -9.49634885e-11 -2.02850440e-10] [-1.85598805e-26 1.89926977e-10 -2.02850440e-10] [ 1.64481587e-10 -9.49634885e-11 -2.02850440e-10] [ 1.64481587e-10 9.49634885e-11 -2.02850440e-10] [-1.10398462e-26 -1.89926977e-10 -2.02850440e-10] [-1.64481587e-10 9.49634885e-11 -2.02850440e-10] [ 3.94809316e-25 -3.31859841e-09 3.67197537e-09] [ 2.87399053e-09 1.65929921e-09 3.67197537e-09] [-2.87399053e-09 1.65929921e-09 3.67197537e-09] [-3.94809316e-25 3.31859841e-09 3.67197537e-09] [-2.87399053e-09 -1.65929921e-09 3.67197537e-09] [ 2.87399053e-09 -1.65929921e-09 3.67197537e-09] [-2.87399053e-09 -1.65929921e-09 -3.67197537e-09] [-5.41599149e-25 3.31859841e-09 -3.67197537e-09] [ 2.87399053e-09 -1.65929921e-09 -3.67197537e-09] [ 2.87399053e-09 1.65929921e-09 -3.67197537e-09] [ 3.94809316e-25 -3.31859841e-09 -3.67197537e-09] [-2.87399053e-09 1.65929921e-09 -3.67197537e-09] [-1.82402787e-10 -1.56034617e-09 -9.45997355e-10] [ 1.44250082e-09 6.22207640e-10 -9.45997355e-10] [-1.26009803e-09 9.38138534e-10 -9.45997355e-10] [ 1.82402787e-10 1.56034617e-09 -9.45997355e-10] [-1.44250082e-09 -6.22207640e-10 -9.45997355e-10] [ 1.26009803e-09 -9.38138534e-10 -9.45997355e-10] [-1.26009803e-09 -9.38138534e-10 9.45997355e-10] [-1.82402787e-10 1.56034617e-09 9.45997355e-10] [ 1.44250082e-09 -6.22207640e-10 9.45997355e-10] [ 1.26009803e-09 9.38138534e-10 9.45997355e-10] [ 1.82402787e-10 -1.56034617e-09 9.45997355e-10] [-1.44250082e-09 6.22207640e-10 9.45997355e-10] [ 1.82402787e-10 1.56034617e-09 9.45997355e-10] [-1.44250082e-09 -6.22207640e-10 9.45997355e-10] [ 1.26009803e-09 -9.38138534e-10 9.45997355e-10] [-1.82402787e-10 -1.56034617e-09 9.45997355e-10] [ 1.44250082e-09 6.22207640e-10 9.45997355e-10] [-1.26009803e-09 9.38138534e-10 9.45997355e-10] [ 1.26009803e-09 9.38138534e-10 -9.45997355e-10] [ 1.82402787e-10 -1.56034617e-09 -9.45997355e-10] [-1.44250082e-09 6.22207640e-10 -9.45997355e-10] [-1.26009803e-09 -9.38138534e-10 -9.45997355e-10] [-1.82402787e-10 1.56034617e-09 -9.45997355e-10] [ 1.44250082e-09 -6.22207640e-10 -9.45997355e-10]] stress = [ 4.59666838e-11 4.59666838e-11 5.19431471e-11 4.69698490e-47 2.01614138e-47 -1.51258776e-27] energy per atom = -4.58033094199111 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0