element(s): ['C', 'Si'] AFLOW prototype label: AB_hP12_186_a2b_a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01] [3.3333333e-01 6.6666667e-01 7.9179857e-01] [3.3333333e-01 6.6666667e-01 4.5829706e-01] [0.0000000e+00 0.0000000e+00 6.1691626e-05] [3.3333333e-01 6.6666667e-01 6.6680468e-01] [3.3333333e-01 6.6666667e-01 3.3328977e-01]] spacegroup = 186 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]] ========================================= Step Time Energy fmax BFGS: 0 12:35:26 -77.172401 0.380049 BFGS: 1 12:35:26 -77.174708 0.248050 BFGS: 2 12:35:26 -77.177616 0.179600 BFGS: 3 12:35:26 -77.180089 0.197098 BFGS: 4 12:35:26 -77.184775 0.185938 BFGS: 5 12:35:26 -77.187645 0.175174 BFGS: 6 12:35:27 -77.189242 0.077128 BFGS: 7 12:35:27 -77.189788 0.057097 BFGS: 8 12:35:27 -77.189956 0.029551 BFGS: 9 12:35:27 -77.189980 0.006380 BFGS: 10 12:35:27 -77.189983 0.006515 BFGS: 11 12:35:27 -77.189985 0.007231 BFGS: 12 12:35:27 -77.189990 0.007578 BFGS: 13 12:35:27 -77.189995 0.008968 BFGS: 14 12:35:27 -77.189999 0.005190 BFGS: 15 12:35:27 -77.190000 0.001351 BFGS: 16 12:35:27 -77.190000 0.000099 BFGS: 17 12:35:27 -77.190000 0.000020 BFGS: 18 12:35:28 -77.190000 0.000011 BFGS: 19 12:35:28 -77.190000 0.000005 BFGS: 20 12:35:28 -77.190000 0.000001 BFGS: 21 12:35:28 -77.190000 0.000000 BFGS: 22 12:35:28 -77.190000 0.000000 BFGS: 23 12:35:28 -77.190000 0.000000 Minimization converged after 23 steps. Maximum force component: 2.359185180544898e-09 eV/Angstrom Maximum stress component: 3.5628210240763956e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 3.21589540e-35 1.25110000e-01] [4.49046184e-35 0.00000000e+00 6.25110000e-01] [3.33333333e-01 6.66666667e-01 7.91776667e-01] [6.66666667e-01 3.33333333e-01 2.91776667e-01] [3.33333333e-01 6.66666667e-01 4.58443334e-01] [6.66666667e-01 3.33333333e-01 9.58443334e-01] [2.09188914e-36 1.13524338e-37 1.10000272e-04] [2.35098751e-37 1.94919465e-37 5.00110000e-01] [3.33333333e-01 6.66666667e-01 6.66776667e-01] [6.66666667e-01 3.33333333e-01 1.66776667e-01] [3.33333333e-01 6.66666667e-01 3.33443334e-01] [6.66666667e-01 3.33333333e-01 8.33443334e-01]] cellpar = Cell([[3.0827644885216996, 1.736607612392392e-18, -2.260183567773955e-36], [-1.5413822442608498, 2.669752360944334, -4.6576977241265246e-36], [-1.219571784430191e-35, -3.437318410525149e-35, 15.102399988351674]]) forces = [[-1.11460818e-30 -8.77526360e-31 -2.35918518e-09] [-2.53320040e-31 -9.65278996e-31 -2.35918518e-09] [-1.31726421e-30 8.77526360e-31 1.28308575e-09] [ 2.22921635e-30 -1.05303163e-30 1.28308575e-09] [-4.55976072e-31 -6.14268452e-31 6.72116696e-10] [-2.02656032e-31 -8.77526360e-31 6.72116696e-10] [-1.01328016e-30 3.51010544e-31 1.07719955e-09] [ 1.64658026e-30 -1.44791849e-30 1.07719955e-09] [ 1.84923629e-30 1.00915531e-30 8.52151572e-10] [-6.65642952e-46 7.02021088e-31 8.52151572e-10] [ 1.01328016e-31 -1.75505272e-31 -1.52536839e-09] [ 1.23178849e-45 3.47175074e-45 -1.52536839e-09]] stress = [-1.74110371e-11 -1.74110371e-11 3.56282102e-11 5.84380713e-44 2.02425742e-44 -5.31877906e-27] energy per atom = -6.432499999995335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0