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 16:45:52 -47.275460 0.7777 BFGS: 1 16:45:52 -47.292230 0.7336 BFGS: 2 16:45:52 -47.355185 0.5298 BFGS: 3 16:45:52 -47.397002 0.3164 BFGS: 4 16:45:52 -47.416770 0.0929 BFGS: 5 16:45:52 -47.418323 0.0103 BFGS: 6 16:45:52 -47.418326 0.0071 BFGS: 7 16:45:52 -47.418328 0.0073 BFGS: 8 16:45:52 -47.418334 0.0072 BFGS: 9 16:45:52 -47.418348 0.0130 BFGS: 10 16:45:52 -47.418902 0.1782 BFGS: 11 16:45:52 -47.419175 0.0431 BFGS: 12 16:45:52 -47.421057 0.1556 BFGS: 13 16:45:52 -47.423136 0.3775 BFGS: 14 16:45:52 -47.427694 0.2544 BFGS: 15 16:45:52 -47.434345 0.1880 BFGS: 16 16:45:52 -47.437930 0.2259 BFGS: 17 16:45:52 -47.450123 0.3823 BFGS: 18 16:45:52 -47.460374 0.5381 BFGS: 19 16:45:52 -47.481688 0.6277 BFGS: 20 16:45:52 -47.573244 0.4529 BFGS: 21 16:45:52 -47.597723 0.5766 BFGS: 22 16:45:52 -47.623537 0.5950 BFGS: 23 16:45:52 -47.650932 0.5624 BFGS: 24 16:45:52 -47.674646 0.5034 BFGS: 25 16:45:52 -47.693141 0.4303 BFGS: 26 16:45:52 -47.707844 0.3476 BFGS: 27 16:45:52 -47.719188 0.2578 BFGS: 28 16:45:52 -47.727182 0.1626 BFGS: 29 16:45:52 -47.731615 0.0619 BFGS: 30 16:45:52 -47.732434 0.0212 BFGS: 31 16:45:52 -47.732479 0.0099 BFGS: 32 16:45:52 -47.732495 0.0005 BFGS: 33 16:45:52 -47.732496 0.0001 BFGS: 34 16:45:52 -47.732496 0.0000 BFGS: 35 16:45:52 -47.732496 0.0000 BFGS: 36 16:45:52 -47.732496 0.0000 Minimization converged after 36 steps. Maximum force component: 1.1238715150453431e-09 eV/Angstrom Maximum stress component: 2.0617723387635343e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.30749014e-01 2.49545170e-01] [0.00000000e+00 6.92509856e-02 2.49545170e-01] [4.61510102e-35 9.30749014e-01 7.50454830e-01] [3.16858233e-35 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, 3.339201874740524e-37, 0.0], [-3.3640479446803537e-37, 3.9459595622180164, 0.0], [0.0, 0.0, 8.228799999999998]]) forces = [[ 1.62407726e-32 1.12387152e-09 0.00000000e+00] [ 7.94179904e-33 -1.12387152e-09 0.00000000e+00] [-7.94179904e-33 1.12387152e-09 0.00000000e+00] [-1.62407726e-32 -1.12387152e-09 0.00000000e+00] [ 7.94179904e-33 1.12387152e-09 0.00000000e+00] [ 1.62407726e-32 -1.12387152e-09 0.00000000e+00] [-1.62407726e-32 1.12387152e-09 0.00000000e+00] [-7.94179904e-33 -1.12387152e-09 0.00000000e+00]] stress = [2.06177234e-11 2.24085029e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.44999523e-44] 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