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 11:36:28 -77.172401 0.380049 BFGS: 1 11:36:28 -77.174708 0.248050 BFGS: 2 11:36:28 -77.177616 0.179600 BFGS: 3 11:36:28 -77.180089 0.197098 BFGS: 4 11:36:28 -77.184775 0.185938 BFGS: 5 11:36:28 -77.187645 0.175174 BFGS: 6 11:36:28 -77.189242 0.077128 BFGS: 7 11:36:28 -77.189788 0.057097 BFGS: 8 11:36:28 -77.189956 0.029551 BFGS: 9 11:36:28 -77.189980 0.006380 BFGS: 10 11:36:28 -77.189983 0.006515 BFGS: 11 11:36:28 -77.189985 0.007231 BFGS: 12 11:36:28 -77.189990 0.007578 BFGS: 13 11:36:28 -77.189995 0.008968 BFGS: 14 11:36:28 -77.189999 0.005190 BFGS: 15 11:36:28 -77.190000 0.001351 BFGS: 16 11:36:28 -77.190000 0.000099 BFGS: 17 11:36:28 -77.190000 0.000020 BFGS: 18 11:36:28 -77.190000 0.000011 BFGS: 19 11:36:28 -77.190000 0.000005 BFGS: 20 11:36:28 -77.190000 0.000001 BFGS: 21 11:36:28 -77.190000 0.000000 BFGS: 22 11:36:28 -77.190000 0.000000 BFGS: 23 11:36:28 -77.190000 0.000000 Minimization converged after 23 steps. Maximum force component: 2.359220485637082e-09 eV/Angstrom Maximum stress component: 3.562758072638973e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.95293693e-35 0.00000000e+00 1.25110000e-01] [0.00000000e+00 4.10584271e-36 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] [8.32502554e-37 4.03533361e-37 1.10000272e-04] [5.93611284e-37 1.19484737e-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, 1.8541207552021435e-18, 1.1628787701992294e-36], [-1.5413822442608498, 2.669752360944334, 2.319347483323985e-36], [5.0673409133777964e-36, 1.7424956890616805e-35, 15.10239998835167]]) forces = [[-2.53320040e-31 1.14078427e-30 -2.35922049e-09] [-9.46783650e-31 2.35835209e-31 -2.35922049e-09] [-5.06640080e-32 8.77526360e-32 1.28301603e-09] [ 1.01328016e-31 -1.75505272e-31 1.28301603e-09] [ 8.61288136e-31 -8.77526360e-32 6.72255474e-10] [-1.62124826e-30 1.40404218e-30 6.72255474e-10] [-2.73585643e-30 2.98358962e-30 1.07715714e-09] [ 4.99040479e-30 -1.62342377e-30 1.07715714e-09] [ 2.16905284e-31 -3.75690973e-31 8.52247273e-10] [-1.01328016e-31 -1.75505272e-31 8.52247273e-10] [-1.79857228e-30 3.07134226e-31 -1.52545543e-09] [ 1.36792822e-30 -9.65278996e-31 -1.52545543e-09]] stress = [-1.74110405e-11 -1.74110405e-11 3.56275807e-11 4.07607577e-34 -7.05997033e-34 -4.92423624e-27] energy per atom = -6.432499999995334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0