element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 17:10:51 -109.155883 9.984734 BFGS: 1 17:10:51 -109.060094 11.607621 BFGS: 2 17:10:51 -109.828518 9.647787 BFGS: 3 17:10:51 -108.284217 14.083306 BFGS: 4 17:10:51 -110.296224 4.086738 BFGS: 5 17:10:51 -106.780044 18.927087 BFGS: 6 17:10:51 -110.649430 1.425756 BFGS: 7 17:10:51 -110.372259 6.667829 BFGS: 8 17:10:51 -110.747166 1.242918 BFGS: 9 17:10:51 -110.808151 1.107834 BFGS: 10 17:10:51 -110.900355 0.950004 BFGS: 11 17:10:51 -110.979150 0.789965 BFGS: 12 17:10:51 -111.044407 0.640846 BFGS: 13 17:10:51 -111.095746 0.495963 BFGS: 14 17:10:51 -111.133177 0.355856 BFGS: 15 17:10:51 -111.156985 0.219836 BFGS: 16 17:10:51 -111.167659 0.087986 BFGS: 17 17:10:51 -111.168535 0.050051 BFGS: 18 17:10:51 -111.168691 0.050663 BFGS: 19 17:10:51 -111.169312 0.041699 BFGS: 20 17:10:51 -111.169510 0.031531 BFGS: 21 17:10:51 -111.169638 0.025265 BFGS: 22 17:10:51 -111.169760 0.027305 BFGS: 23 17:10:51 -111.169983 0.040893 BFGS: 24 17:10:51 -111.170203 0.045471 BFGS: 25 17:10:52 -111.170315 0.025024 BFGS: 26 17:10:52 -111.170336 0.007871 BFGS: 27 17:10:52 -111.170338 0.005814 BFGS: 28 17:10:52 -111.170339 0.004704 BFGS: 29 17:10:52 -111.170342 0.007683 BFGS: 30 17:10:52 -111.170347 0.010721 BFGS: 31 17:10:52 -111.170351 0.008598 BFGS: 32 17:10:52 -111.170352 0.003286 BFGS: 33 17:10:52 -111.170353 0.000497 BFGS: 34 17:10:52 -111.170353 0.000036 BFGS: 35 17:10:52 -111.170353 0.000007 BFGS: 36 17:10:52 -111.170353 0.000002 BFGS: 37 17:10:52 -111.170353 0.000000 BFGS: 38 17:10:52 -111.170353 0.000000 BFGS: 39 17:10:52 -111.170353 0.000000 BFGS: 40 17:10:52 -111.170353 0.000000 BFGS: 41 17:10:52 -111.170353 0.000000 Minimization converged after 41 steps. Maximum force component: 7.777529009711515e-09 eV/Angstrom Maximum stress component: 3.713892153381793e-10 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 = [[0.80411647 0.25 0.07820926] [0.69588353 0.75 0.57820926] [0.19588353 0.75 0.92179074] [0.30411647 0.25 0.42179074] [0.18860129 0.25 0.70202744] [0.31139871 0.75 0.20202744] [0.81139871 0.75 0.29797256] [0.68860129 0.25 0.79797256] [0.52427496 0.25 0.90998129] [0.97572504 0.75 0.40998129] [0.47572504 0.75 0.09001871] [0.02427496 0.25 0.59001871] [0.4632067 0.25 0.56651598] [0.0367933 0.75 0.06651598] [0.5367933 0.75 0.43348402] [0.9632067 0.25 0.93348402]] cellpar = Cell([[9.257689392006625, -4.4509999130128724e-35, 0.0], [-2.1785442376418482e-35, 2.5753987444996738, 0.0], [0.0, 0.0, 4.301407791897488]]) forces = [[ 6.19573032e-09 -5.07907846e-30 4.82148987e-10] [-6.19573032e-09 -1.01581569e-30 4.82148987e-10] [-6.19573032e-09 3.04744708e-30 -4.82148987e-10] [ 6.19573032e-09 2.03163138e-30 -4.82148987e-10] [ 7.77752901e-09 -3.73935433e-44 -3.76677967e-09] [-7.77752901e-09 2.03163138e-30 -3.76677967e-09] [-7.77752901e-09 -2.03163138e-30 3.76677967e-09] [ 7.77752901e-09 -2.03163138e-30 3.76677967e-09] [ 7.74675918e-09 -4.06326277e-30 2.96779890e-09] [-7.74675918e-09 2.03163138e-30 2.96779890e-09] [-7.74675918e-09 3.72456052e-44 -2.96779890e-09] [ 7.74675918e-09 -2.03163138e-30 -2.96779890e-09] [ 1.87440646e-09 6.09489415e-30 2.16860474e-09] [-1.87440646e-09 6.09489415e-30 2.16860474e-09] [-1.87440646e-09 6.09489415e-30 -2.16860474e-09] [ 1.87440646e-09 6.09489415e-30 -2.16860474e-09]] stress = [ 3.71389215e-10 2.37641619e-10 -1.57404891e-10 0.00000000e+00 0.00000000e+00 2.98603137e-45] energy per atom = -6.948147033050346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0