element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 15:53:53 -47.275460 0.777664 BFGS: 1 15:53:53 -47.292230 0.733600 BFGS: 2 15:53:53 -47.355185 0.529760 BFGS: 3 15:53:53 -47.397002 0.316416 BFGS: 4 15:53:53 -47.416770 0.092907 BFGS: 5 15:53:53 -47.418323 0.010321 BFGS: 6 15:53:53 -47.418326 0.007067 BFGS: 7 15:53:53 -47.418328 0.007277 BFGS: 8 15:53:53 -47.418334 0.007168 BFGS: 9 15:53:53 -47.418348 0.012987 BFGS: 10 15:53:53 -47.418902 0.178194 BFGS: 11 15:53:53 -47.419175 0.043139 BFGS: 12 15:53:53 -47.421057 0.155589 BFGS: 13 15:53:53 -47.423136 0.377481 BFGS: 14 15:53:53 -47.427694 0.254381 BFGS: 15 15:53:53 -47.434345 0.187970 BFGS: 16 15:53:53 -47.437930 0.225856 BFGS: 17 15:53:53 -47.450123 0.382279 BFGS: 18 15:53:53 -47.460374 0.538055 BFGS: 19 15:53:53 -47.481688 0.627663 BFGS: 20 15:53:53 -47.573244 0.452932 BFGS: 21 15:53:53 -47.597723 0.576556 BFGS: 22 15:53:53 -47.623537 0.595005 BFGS: 23 15:53:53 -47.650932 0.562409 BFGS: 24 15:53:53 -47.674646 0.503414 BFGS: 25 15:53:53 -47.693141 0.430286 BFGS: 26 15:53:53 -47.707844 0.347560 BFGS: 27 15:53:53 -47.719188 0.257843 BFGS: 28 15:53:53 -47.727182 0.162561 BFGS: 29 15:53:53 -47.731615 0.061946 BFGS: 30 15:53:53 -47.732434 0.021228 BFGS: 31 15:53:53 -47.732479 0.009916 BFGS: 32 15:53:53 -47.732495 0.000526 BFGS: 33 15:53:53 -47.732496 0.000053 BFGS: 34 15:53:53 -47.732496 0.000001 BFGS: 35 15:53:53 -47.732496 0.000000 BFGS: 36 15:53:53 -47.732496 0.000000 Minimization converged after 36 steps. Maximum force component: 1.123878211463953e-09 eV/Angstrom Maximum stress component: 2.0617891582448064e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.87734021e-33 4.30749014e-01 2.49545170e-01] [7.67372296e-33 6.92509856e-02 2.49545170e-01] [0.00000000e+00 9.30749014e-01 7.50454830e-01] [0.00000000e+00 5.69250986e-01 7.50454830e-01] [5.00000000e-01 9.30749014e-01 2.49545170e-01] [5.00000000e-01 5.69250986e-01 2.49545170e-01] [5.00000000e-01 4.30749014e-01 7.50454830e-01] [5.00000000e-01 6.92509856e-02 7.50454830e-01]] cellpar = Cell([[2.6352160133325655, 1.0636408410025135e-37, 0.0], [-9.910993654802434e-37, 3.945959562218017, 0.0], [0.0, 0.0, 8.228799999999998]]) forces = [[ 3.24815452e-32 1.12387821e-09 0.00000000e+00] [-6.49630903e-32 -1.12387821e-09 0.00000000e+00] [-1.29926181e-31 1.12387821e-09 0.00000000e+00] [-6.49630903e-32 -1.12387821e-09 0.00000000e+00] [ 3.24815452e-32 1.12387821e-09 0.00000000e+00] [-6.49630903e-32 -1.12387821e-09 0.00000000e+00] [-1.29926181e-31 1.12387821e-09 0.00000000e+00] [-6.49630903e-32 -1.12387821e-09 0.00000000e+00]] stress = [2.06178916e-11 2.24102711e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.91648464e-48] energy per atom = -5.966561938955785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0