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 16:45:15 -58.437904 2.4213 BFGS: 1 16:45:15 -58.504429 2.3033 BFGS: 2 16:45:15 -58.627852 2.2096 BFGS: 3 16:45:15 -58.741939 2.1178 BFGS: 4 16:45:15 -58.850459 2.0294 BFGS: 5 16:45:15 -58.953797 1.9444 BFGS: 6 16:45:15 -59.052263 1.8626 BFGS: 7 16:45:15 -59.146137 1.7839 BFGS: 8 16:45:15 -59.235678 1.7082 BFGS: 9 16:45:15 -59.321123 1.6354 BFGS: 10 16:45:15 -59.402692 1.5654 BFGS: 11 16:45:15 -59.480585 1.4982 BFGS: 12 16:45:15 -59.554989 1.4335 BFGS: 13 16:45:15 -59.626078 1.3714 BFGS: 14 16:45:15 -59.694013 1.3117 BFGS: 15 16:45:15 -59.758942 1.2544 BFGS: 16 16:45:15 -59.821007 1.1994 BFGS: 17 16:45:15 -59.880359 1.1481 BFGS: 18 16:45:15 -59.937333 1.1068 BFGS: 19 16:45:15 -59.992389 1.0734 BFGS: 20 16:45:15 -60.045280 1.0115 BFGS: 21 16:45:15 -60.094934 0.9529 BFGS: 22 16:45:15 -60.142334 0.9101 BFGS: 23 16:45:15 -60.187498 0.8691 BFGS: 24 16:45:15 -60.230642 0.8297 BFGS: 25 16:45:15 -60.271927 0.8029 BFGS: 26 16:45:15 -60.317940 1.1253 BFGS: 27 16:45:15 -60.401451 2.2394 BFGS: 28 16:45:15 -60.536092 2.4086 BFGS: 29 16:45:15 -60.611355 1.2177 BFGS: 30 16:45:15 -60.659205 1.3218 BFGS: 31 16:45:15 -60.787611 2.9041 BFGS: 32 16:45:15 -60.886749 1.0392 BFGS: 33 16:45:15 -60.903768 1.3874 BFGS: 34 16:45:15 -60.983956 2.4018 BFGS: 35 16:45:15 -61.071868 1.0457 BFGS: 36 16:45:15 -61.080788 0.1102 BFGS: 37 16:45:15 -61.080974 0.1013 BFGS: 38 16:45:15 -61.081904 0.0067 BFGS: 39 16:45:15 -61.081905 0.0065 BFGS: 40 16:45:15 -61.081907 0.0049 BFGS: 41 16:45:15 -61.081908 0.0039 BFGS: 42 16:45:15 -61.081909 0.0018 BFGS: 43 16:45:15 -61.081909 0.0003 BFGS: 44 16:45:15 -61.081909 0.0000 BFGS: 45 16:45:15 -61.081909 0.0000 BFGS: 46 16:45:15 -61.081909 0.0000 BFGS: 47 16:45:15 -61.081909 0.0000 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