element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:32:04 -113.001811 6.5786 BFGS: 1 16:32:04 -114.802832 2.1771 BFGS: 2 16:32:04 -115.241027 0.8432 BFGS: 3 16:32:04 -115.312898 0.8730 BFGS: 4 16:32:04 -115.372822 0.8348 BFGS: 5 16:32:04 -115.408414 0.7417 BFGS: 6 16:32:04 -115.446823 0.5909 BFGS: 7 16:32:04 -115.481806 0.4222 BFGS: 8 16:32:04 -115.512796 0.2884 BFGS: 9 16:32:04 -115.535789 0.1903 BFGS: 10 16:32:04 -115.542739 0.1073 BFGS: 11 16:32:04 -115.543726 0.1128 BFGS: 12 16:32:04 -115.544428 0.1068 BFGS: 13 16:32:04 -115.545266 0.0941 BFGS: 14 16:32:04 -115.547286 0.0875 BFGS: 15 16:32:04 -115.550120 0.1055 BFGS: 16 16:32:04 -115.552839 0.0830 BFGS: 17 16:32:04 -115.554166 0.0424 BFGS: 18 16:32:04 -115.554501 0.0207 BFGS: 19 16:32:04 -115.554555 0.0126 BFGS: 20 16:32:04 -115.554573 0.0088 BFGS: 21 16:32:04 -115.554579 0.0073 BFGS: 22 16:32:04 -115.554584 0.0072 BFGS: 23 16:32:04 -115.554591 0.0058 BFGS: 24 16:32:04 -115.554600 0.0046 BFGS: 25 16:32:04 -115.554606 0.0026 BFGS: 26 16:32:04 -115.554607 0.0006 BFGS: 27 16:32:04 -115.554607 0.0001 BFGS: 28 16:32:04 -115.554607 0.0000 BFGS: 29 16:32:04 -115.554607 0.0000 BFGS: 30 16:32:04 -115.554607 0.0000 BFGS: 31 16:32:04 -115.554607 0.0000 BFGS: 32 16:32:04 -115.554607 0.0000 Minimization converged after 32 steps. Maximum force component: 7.97321161698228e-09 eV/Angstrom Maximum stress component: 1.0414864876590941e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.77100481e-01 1.57997406e-01 0.00000000e+00] [8.22899519e-01 8.42002594e-01 1.10368366e-35] [8.22899519e-01 1.57997406e-01 0.00000000e+00] [1.77100481e-01 8.42002594e-01 9.58501174e-36] [6.77100481e-01 6.57997406e-01 0.00000000e+00] [3.22899519e-01 3.42002594e-01 1.74906335e-35] [3.22899519e-01 6.57997406e-01 0.00000000e+00] [6.77100481e-01 3.42002594e-01 1.46363626e-35] [1.93861753e-01 4.05282645e-01 5.00000000e-01] [8.06138247e-01 5.94717355e-01 5.00000000e-01] [8.06138247e-01 4.05282645e-01 5.00000000e-01] [1.93861753e-01 5.94717355e-01 5.00000000e-01] [6.93861753e-01 9.05282645e-01 5.00000000e-01] [3.06138247e-01 9.47173548e-02 5.00000000e-01] [3.06138247e-01 9.05282645e-01 5.00000000e-01] [6.93861753e-01 9.47173548e-02 5.00000000e-01]] cellpar = Cell([[4.258660391594466, -2.1204356146897526e-37, 0.0], [-3.902361523746439e-36, 8.965616805878277, 0.0], [0.0, 0.0, 2.4629884390422583]]) forces = [[ 6.77744060e-09 -2.86540477e-09 0.00000000e+00] [-6.77744060e-09 2.86540477e-09 0.00000000e+00] [-6.77744060e-09 -2.86540477e-09 0.00000000e+00] [ 6.77744060e-09 2.86540477e-09 -2.12510735e-31] [ 6.77744060e-09 -2.86540477e-09 0.00000000e+00] [-6.77744060e-09 2.86540477e-09 0.00000000e+00] [-6.77744060e-09 -2.86540477e-09 0.00000000e+00] [ 6.77744060e-09 2.86540477e-09 -1.21434706e-31] [ 7.97321162e-09 2.30441406e-09 0.00000000e+00] [-7.97321162e-09 -2.30441406e-09 0.00000000e+00] [-7.97321162e-09 2.30441406e-09 0.00000000e+00] [ 7.97321162e-09 -2.30441406e-09 0.00000000e+00] [ 7.97321162e-09 2.30441406e-09 0.00000000e+00] [-7.97321162e-09 -2.30441406e-09 -2.42869411e-31] [-7.97321162e-09 2.30441406e-09 1.21434706e-31] [ 7.97321162e-09 -2.30441406e-09 0.00000000e+00]] stress = [ 7.92946468e-10 -1.04148649e-09 4.46045401e-10 0.00000000e+00 0.00000000e+00 5.16520141e-33] energy per atom = -7.222162964243709 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0