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_AgrawalMirzaeifar_2021_CuC__MO_028979335952_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 15:53:54 -58.437904 2.421311 BFGS: 1 15:53:54 -58.504429 2.303254 BFGS: 2 15:53:54 -58.627852 2.209613 BFGS: 3 15:53:54 -58.741939 2.117796 BFGS: 4 15:53:54 -58.850459 2.029419 BFGS: 5 15:53:54 -58.953797 1.944383 BFGS: 6 15:53:54 -59.052263 1.862575 BFGS: 7 15:53:54 -59.146137 1.783881 BFGS: 8 15:53:54 -59.235678 1.708196 BFGS: 9 15:53:54 -59.321123 1.635415 BFGS: 10 15:53:54 -59.402692 1.565441 BFGS: 11 15:53:54 -59.480585 1.498176 BFGS: 12 15:53:54 -59.554989 1.433529 BFGS: 13 15:53:54 -59.626078 1.371409 BFGS: 14 15:53:54 -59.694013 1.311730 BFGS: 15 15:53:54 -59.758942 1.254407 BFGS: 16 15:53:54 -59.821007 1.199360 BFGS: 17 15:53:54 -59.880359 1.148135 BFGS: 18 15:53:54 -59.937333 1.106787 BFGS: 19 15:53:54 -59.992389 1.073438 BFGS: 20 15:53:54 -60.045280 1.011513 BFGS: 21 15:53:54 -60.094934 0.952876 BFGS: 22 15:53:54 -60.142334 0.910126 BFGS: 23 15:53:54 -60.187498 0.869052 BFGS: 24 15:53:54 -60.230642 0.829666 BFGS: 25 15:53:54 -60.271927 0.802915 BFGS: 26 15:53:54 -60.317940 1.125272 BFGS: 27 15:53:54 -60.401451 2.239355 BFGS: 28 15:53:54 -60.536092 2.408630 BFGS: 29 15:53:54 -60.611355 1.217703 BFGS: 30 15:53:54 -60.659205 1.321784 BFGS: 31 15:53:54 -60.787611 2.904095 BFGS: 32 15:53:54 -60.886749 1.039164 BFGS: 33 15:53:54 -60.903768 1.387358 BFGS: 34 15:53:54 -60.983956 2.401763 BFGS: 35 15:53:54 -61.071868 1.045697 BFGS: 36 15:53:54 -61.080788 0.110244 BFGS: 37 15:53:54 -61.080974 0.101314 BFGS: 38 15:53:54 -61.081904 0.006741 BFGS: 39 15:53:54 -61.081905 0.006482 BFGS: 40 15:53:54 -61.081907 0.004881 BFGS: 41 15:53:54 -61.081908 0.003924 BFGS: 42 15:53:54 -61.081909 0.001845 BFGS: 43 15:53:54 -61.081909 0.000326 BFGS: 44 15:53:54 -61.081909 0.000018 BFGS: 45 15:53:54 -61.081909 0.000001 BFGS: 46 15:53:54 -61.081909 0.000000 BFGS: 47 15:53:54 -61.081909 0.000000 Minimization converged after 47 steps. Maximum force component: 7.23744131791125e-10 eV/Angstrom Maximum stress component: 8.629896680117188e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.64073736e-33 4.16666667e-01 2.52437997e-01] [0.00000000e+00 8.33333333e-02 2.52437997e-01] [9.58992912e-34 9.16666667e-01 7.47562003e-01] [0.00000000e+00 5.83333333e-01 7.47562003e-01] [5.00000000e-01 9.16666667e-01 2.52437997e-01] [5.00000000e-01 5.83333333e-01 2.52437997e-01] [5.00000000e-01 4.16666667e-01 7.47562003e-01] [5.00000000e-01 8.33333333e-02 7.47562003e-01]] cellpar = Cell([[2.470903243733481, -1.1079958186690121e-36, 0.0], [1.1861911969521382e-35, 4.27972995874581, 0.0], [0.0, 0.0, 10.02744005396477]]) forces = [[ 1.21824936e-31 -7.23744132e-10 7.33861588e-32] [ 2.00596516e-45 7.23744132e-10 7.53173736e-32] [ 7.30949614e-31 -7.23744132e-10 -7.14549441e-32] [ 2.43649871e-31 7.23744132e-10 -8.11110177e-32] [-2.00596516e-45 -7.23744132e-10 6.75925147e-32] [ 6.09124678e-32 7.23744132e-10 5.79364412e-32] [ 7.30949614e-31 -7.23744132e-10 -6.17988706e-32] [ 2.43649871e-31 7.23744132e-10 -6.37300853e-32]] stress = [8.62989668e-12 7.73616976e-12 6.48568711e-32 0.00000000e+00 0.00000000e+00 2.33119364e-33] energy per atom = -7.635238611225676 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0