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_001 ==== 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 09:43:05 -58.437904 2.421311 BFGS: 1 09:43:05 -58.504429 2.303254 BFGS: 2 09:43:05 -58.627852 2.209613 BFGS: 3 09:43:05 -58.741939 2.117796 BFGS: 4 09:43:05 -58.850459 2.029419 BFGS: 5 09:43:05 -58.953797 1.944383 BFGS: 6 09:43:05 -59.052263 1.862575 BFGS: 7 09:43:05 -59.146137 1.783881 BFGS: 8 09:43:06 -59.235678 1.708196 BFGS: 9 09:43:06 -59.321123 1.635415 BFGS: 10 09:43:06 -59.402692 1.565441 BFGS: 11 09:43:06 -59.480585 1.498176 BFGS: 12 09:43:06 -59.554989 1.433529 BFGS: 13 09:43:06 -59.626078 1.371409 BFGS: 14 09:43:06 -59.694013 1.311730 BFGS: 15 09:43:06 -59.758942 1.254407 BFGS: 16 09:43:06 -59.821007 1.199360 BFGS: 17 09:43:06 -59.880359 1.148135 BFGS: 18 09:43:06 -59.937333 1.106787 BFGS: 19 09:43:06 -59.992389 1.073438 BFGS: 20 09:43:06 -60.045280 1.011513 BFGS: 21 09:43:06 -60.094934 0.952876 BFGS: 22 09:43:06 -60.142334 0.910126 BFGS: 23 09:43:06 -60.187498 0.869052 BFGS: 24 09:43:06 -60.230642 0.829666 BFGS: 25 09:43:06 -60.271927 0.802915 BFGS: 26 09:43:06 -60.317940 1.125272 BFGS: 27 09:43:06 -60.401451 2.239355 BFGS: 28 09:43:06 -60.536092 2.408630 BFGS: 29 09:43:06 -60.611355 1.217703 BFGS: 30 09:43:06 -60.659205 1.321784 BFGS: 31 09:43:06 -60.787611 2.904095 BFGS: 32 09:43:06 -60.886749 1.039164 BFGS: 33 09:43:06 -60.903768 1.387358 BFGS: 34 09:43:06 -60.983956 2.401763 BFGS: 35 09:43:06 -61.071868 1.045697 BFGS: 36 09:43:06 -61.080788 0.110244 BFGS: 37 09:43:06 -61.080974 0.101314 BFGS: 38 09:43:06 -61.081904 0.006741 BFGS: 39 09:43:06 -61.081905 0.006482 BFGS: 40 09:43:06 -61.081907 0.004881 BFGS: 41 09:43:06 -61.081908 0.003924 BFGS: 42 09:43:06 -61.081909 0.001845 BFGS: 43 09:43:06 -61.081909 0.000326 BFGS: 44 09:43:06 -61.081909 0.000018 BFGS: 45 09:43:06 -61.081909 0.000001 BFGS: 46 09:43:06 -61.081909 0.000000 BFGS: 47 09:43:06 -61.081909 0.000000 Minimization converged after 47 steps. Maximum force component: 7.237689384452519e-10 eV/Angstrom Maximum stress component: 8.63015434108464e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[4.97469195e-35 4.16666667e-01 2.52437997e-01] [5.16379968e-35 8.33333333e-02 2.52437997e-01] [0.00000000e+00 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, -9.99819263242941e-38, 0.0], [4.4904935958050215e-36, 4.27972995874581, 0.0], [0.0, 0.0, 10.027440053964819]]) forces = [[-1.82737403e-31 -7.23768938e-10 -1.54497177e-32] [ 1.82737403e-31 7.23768938e-10 -1.54497177e-32] [ 4.72071625e-31 -7.23768938e-10 1.54497177e-32] [ 3.65474807e-31 7.23768938e-10 1.54497177e-32] [-6.09124678e-32 -7.23768938e-10 -7.72485883e-32] [-1.21824936e-31 7.23768938e-10 -4.63491530e-32] [ 2.43649871e-31 -7.23768938e-10 4.63491530e-32] [ 1.67509286e-31 7.23768938e-10 7.72485883e-32]] stress = [8.63015434e-12 7.73642984e-12 3.28162073e-32 0.00000000e+00 0.00000000e+00 2.33119364e-33] energy per atom = -7.6352386112256765 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0