element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 12:14:39 -308.691992 0.366030 BFGS: 1 12:14:40 -308.696614 0.225089 BFGS: 2 12:14:40 -308.701284 0.195412 BFGS: 3 12:14:40 -308.703858 0.205001 BFGS: 4 12:14:40 -308.711994 0.214643 BFGS: 5 12:14:40 -308.720771 0.255116 BFGS: 6 12:14:40 -308.732868 0.245960 BFGS: 7 12:14:40 -308.744080 0.202809 BFGS: 8 12:14:40 -308.752858 0.126696 BFGS: 9 12:14:40 -308.755514 0.086273 BFGS: 10 12:14:40 -308.756828 0.070168 BFGS: 11 12:14:40 -308.757718 0.054007 BFGS: 12 12:14:40 -308.758483 0.043983 BFGS: 13 12:14:40 -308.758852 0.032158 BFGS: 14 12:14:40 -308.759117 0.029888 BFGS: 15 12:14:40 -308.759445 0.033819 BFGS: 16 12:14:40 -308.759781 0.026233 BFGS: 17 12:14:40 -308.759939 0.018275 BFGS: 18 12:14:40 -308.759967 0.006309 BFGS: 19 12:14:40 -308.759971 0.004590 BFGS: 20 12:14:40 -308.759971 0.004458 BFGS: 21 12:14:41 -308.759973 0.004276 BFGS: 22 12:14:41 -308.759976 0.003985 BFGS: 23 12:14:41 -308.759982 0.007009 BFGS: 24 12:14:41 -308.759991 0.007601 BFGS: 25 12:14:41 -308.759998 0.005245 BFGS: 26 12:14:41 -308.760000 0.001217 BFGS: 27 12:14:41 -308.760000 0.000317 BFGS: 28 12:14:41 -308.760000 0.000226 BFGS: 29 12:14:41 -308.760000 0.000141 BFGS: 30 12:14:41 -308.760000 0.000050 BFGS: 31 12:14:41 -308.760000 0.000030 BFGS: 32 12:14:41 -308.760000 0.000020 BFGS: 33 12:14:41 -308.760000 0.000020 BFGS: 34 12:14:41 -308.760000 0.000028 BFGS: 35 12:14:41 -308.760000 0.000028 BFGS: 36 12:14:41 -308.760000 0.000018 BFGS: 37 12:14:41 -308.760000 0.000006 BFGS: 38 12:14:41 -308.760000 0.000001 BFGS: 39 12:14:41 -308.760000 0.000000 BFGS: 40 12:14:41 -308.760000 0.000000 BFGS: 41 12:14:41 -308.760000 0.000000 Minimization converged after 41 steps. Maximum force component: 4.9034314386631195e-09 eV/Angstrom Maximum stress component: 6.833547718392126e-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', '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 = [[9.48190337e-19 0.00000000e+00 9.68812500e-01] [6.66666667e-01 3.33333333e-01 3.02145833e-01] [3.33333333e-01 6.66666667e-01 6.35479166e-01] [4.73851600e-18 0.00000000e+00 8.43812500e-01] [6.66666667e-01 3.33333333e-01 1.77145833e-01] [3.33333333e-01 6.66666667e-01 5.10479166e-01] [8.52250716e-18 0.00000000e+00 7.18812500e-01] [6.66666667e-01 3.33333333e-01 5.21458329e-02] [3.33333333e-01 6.66666667e-01 3.85479166e-01] [8.53102790e-17 0.00000000e+00 5.52145833e-01] [6.66666667e-01 3.33333333e-01 8.85479166e-01] [3.33333333e-01 6.66666667e-01 2.18812500e-01] [8.78350551e-17 0.00000000e+00 4.68812500e-01] [6.66666667e-01 3.33333333e-01 8.02145833e-01] [3.33333333e-01 6.66666667e-01 1.35479166e-01] [9.16227401e-17 0.00000000e+00 3.43812500e-01] [6.66666667e-01 3.33333333e-01 6.77145833e-01] [3.33333333e-01 6.66666667e-01 1.04791662e-02] [9.41539785e-17 1.00000000e+00 2.60479166e-01] [6.66666667e-01 3.33333333e-01 5.93812500e-01] [3.33333333e-01 6.66666667e-01 9.27145833e-01] [9.92027958e-17 1.00000000e+00 9.38124995e-02] [6.66666667e-01 3.33333333e-01 4.27145833e-01] [3.33333333e-01 6.66666667e-01 7.60479166e-01] [1.02045841e-16 1.00000000e+00 6.24995476e-05] [6.66666667e-01 3.33333333e-01 3.33395833e-01] [3.33333333e-01 6.66666667e-01 6.66729166e-01] [3.78926274e-18 0.00000000e+00 8.75062500e-01] [6.66666667e-01 3.33333333e-01 2.08395833e-01] [3.33333333e-01 6.66666667e-01 5.41729166e-01] [7.57516207e-18 0.00000000e+00 7.50062500e-01] [6.66666667e-01 3.33333333e-01 8.33958329e-02] [3.33333333e-01 6.66666667e-01 4.16729166e-01] [8.43630937e-17 0.00000000e+00 5.83395833e-01] [6.66666667e-01 3.33333333e-01 9.16729166e-01] [3.33333333e-01 6.66666667e-01 2.50062500e-01] [8.68888754e-17 0.00000000e+00 5.00062500e-01] [6.66666667e-01 3.33333333e-01 8.33395833e-01] [3.33333333e-01 6.66666667e-01 1.66729166e-01] [9.06747662e-17 0.00000000e+00 3.75062500e-01] [6.66666667e-01 3.33333333e-01 7.08395833e-01] [3.33333333e-01 6.66666667e-01 4.17291662e-02] [9.32058791e-17 1.00000000e+00 2.91729166e-01] [6.66666667e-01 3.33333333e-01 6.25062500e-01] [3.33333333e-01 6.66666667e-01 9.58395833e-01] [9.82557734e-17 1.00000000e+00 1.25062500e-01] [6.66666667e-01 3.33333333e-01 4.58395833e-01] [3.33333333e-01 6.66666667e-01 7.91729166e-01]] cellpar = Cell([[3.0827644884993277, 1.164924869686765e-18, -8.786603269356754e-18], [-1.5413822442496636, 2.6697523609249596, 8.769524734086747e-18], [4.8661891871880514e-17, -1.2194298451805055e-16, 60.409599954298315]]) forces = [[-2.59224869e-27 6.49597722e-27 -3.21805627e-09] [-2.59224869e-27 6.49597722e-27 -3.21805627e-09] [-2.59224869e-27 6.49597722e-27 -3.21805627e-09] [ 2.61473590e-27 -6.55232847e-27 3.24597223e-09] [ 2.61473590e-27 -6.55232847e-27 3.24597223e-09] [ 2.61480345e-27 -6.55232847e-27 3.24597223e-09] [-3.01512390e-27 7.55608844e-27 -3.74369076e-09] [-3.01512390e-27 7.55608844e-27 -3.74369076e-09] [-3.01519146e-27 7.55655645e-27 -3.74369076e-09] [-1.02507240e-28 2.60420224e-28 -1.29937542e-10] [-1.02507240e-28 2.60420224e-28 -1.29937542e-10] [-1.02507240e-28 2.60420224e-28 -1.29937542e-10] [-2.04621280e-27 5.12765301e-27 -2.54019916e-09] [-2.04621280e-27 5.12765301e-27 -2.54019916e-09] [-2.04634791e-27 5.12765301e-27 -2.54019916e-09] [ 3.91103620e-28 -9.83620710e-28 4.88205402e-10] [ 3.91103620e-28 -9.83620710e-28 4.88205402e-10] [ 3.91103620e-28 -9.83620710e-28 4.88205402e-10] [ 5.71655900e-28 -1.43598629e-27 7.12303772e-10] [ 5.71622124e-28 -1.43598629e-27 7.12303772e-10] [ 5.71622124e-28 -1.43598629e-27 7.12303772e-10] [ 3.94987304e-27 -9.89808018e-27 4.90343144e-09] [ 3.94987304e-27 -9.89808018e-27 4.90343144e-09] [ 3.94987304e-27 -9.89808018e-27 4.90343144e-09] [-2.47664190e-28 6.17082636e-28 -3.04770505e-10] [-2.47664190e-28 6.17082636e-28 -3.04770505e-10] [-2.47664190e-28 6.17082636e-28 -3.04770505e-10] [ 2.52926544e-27 -6.33814602e-27 3.13986792e-09] [ 2.52926544e-27 -6.33814602e-27 3.13986792e-09] [ 2.52913033e-27 -6.33814602e-27 3.13986792e-09] [-2.37403713e-27 5.94915573e-27 -2.94716518e-09] [-2.37403713e-27 5.94915573e-27 -2.94716518e-09] [-2.37403713e-27 5.94915573e-27 -2.94716518e-09] [-3.20884092e-27 8.04111027e-27 -3.98350308e-09] [-3.20884092e-27 8.04111027e-27 -3.98350308e-09] [-3.20857071e-27 8.04087627e-27 -3.98350308e-09] [-2.52614572e-27 6.32678334e-27 -3.13331154e-09] [-2.52614572e-27 6.32678334e-27 -3.13331154e-09] [-2.52614572e-27 6.32678334e-27 -3.13331154e-09] [ 1.55888250e-27 -3.90665209e-27 1.93532486e-09] [ 1.55896694e-27 -3.90665209e-27 1.93532486e-09] [ 1.55896694e-27 -3.90665209e-27 1.93532486e-09] [ 7.81858728e-28 -1.95573335e-27 9.67927590e-10] [ 7.81858728e-28 -1.95573335e-27 9.67927590e-10] [ 7.81858728e-28 -1.95573335e-27 9.67927590e-10] [ 3.71157189e-27 -9.30091568e-27 4.60760082e-09] [ 3.71157189e-27 -9.30091568e-27 4.60760082e-09] [ 3.71157189e-27 -9.30091568e-27 4.60760082e-09]] stress = [-3.32791773e-11 -3.32791773e-11 6.83354772e-11 -8.22048598e-27 1.41495093e-26 -1.44508948e-27] energy per atom = -6.432499999995333 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0