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: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== 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 12:49:59 -59.449773 1.301329 BFGS: 1 12:49:59 -59.495704 1.165964 BFGS: 2 12:50:00 -59.593657 0.783721 BFGS: 3 12:50:00 -59.652155 0.373341 BFGS: 4 12:50:01 -59.668763 0.111866 BFGS: 5 12:50:01 -59.669009 0.111832 BFGS: 6 12:50:01 -59.669541 0.111928 BFGS: 7 12:50:02 -59.671175 0.112505 BFGS: 8 12:50:02 -59.674700 0.162998 BFGS: 9 12:50:03 -59.678454 0.212197 BFGS: 10 12:50:03 -59.682529 0.247097 BFGS: 11 12:50:03 -59.686846 0.275426 BFGS: 12 12:50:04 -59.691339 0.299310 BFGS: 13 12:50:04 -59.695962 0.320691 BFGS: 14 12:50:05 -59.700682 0.340123 BFGS: 15 12:50:05 -59.705475 0.358233 BFGS: 16 12:50:06 -59.710325 0.375166 BFGS: 17 12:50:07 -59.715219 0.391142 BFGS: 18 12:50:07 -59.720146 0.406185 BFGS: 19 12:50:08 -59.725094 0.420373 BFGS: 20 12:50:08 -59.730050 0.433686 BFGS: 21 12:50:09 -59.735003 0.446139 BFGS: 22 12:50:09 -59.739937 0.457685 BFGS: 23 12:50:10 -59.744838 0.468280 BFGS: 24 12:50:10 -59.749689 0.477836 BFGS: 25 12:50:11 -59.754476 0.486262 BFGS: 26 12:50:11 -59.759178 0.493418 BFGS: 27 12:50:12 -59.763782 0.499137 BFGS: 28 12:50:12 -59.768267 0.503208 BFGS: 29 12:50:13 -59.772620 0.505342 BFGS: 30 12:50:14 -59.776825 0.505132 BFGS: 31 12:50:14 -59.780874 0.502030 BFGS: 32 12:50:15 -59.784774 0.495251 BFGS: 33 12:50:16 -59.788547 0.483673 BFGS: 34 12:50:16 -59.792240 0.465486 BFGS: 35 12:50:17 -59.795968 0.437514 BFGS: 36 12:50:17 -59.799952 0.393498 BFGS: 37 12:50:18 -59.804677 0.317128 BFGS: 38 12:50:19 -59.810531 0.165945 BFGS: 39 12:50:19 -59.814067 0.060550 BFGS: 40 12:50:20 -59.815745 0.018166 BFGS: 41 12:50:20 -59.816093 0.019487 BFGS: 42 12:50:21 -59.816114 0.013414 BFGS: 43 12:50:22 -59.816120 0.010730 BFGS: 44 12:50:22 -59.816137 0.010413 BFGS: 45 12:50:23 -59.816153 0.006286 BFGS: 46 12:50:24 -59.816162 0.004577 BFGS: 47 12:50:24 -59.816164 0.003276 BFGS: 48 12:50:25 -59.816166 0.003461 BFGS: 49 12:50:25 -59.816168 0.004917 BFGS: 50 12:50:26 -59.816174 0.005438 BFGS: 51 12:50:27 -59.816185 0.006394 BFGS: 52 12:50:27 -59.816197 0.006457 BFGS: 53 12:50:28 -59.816203 0.002411 BFGS: 54 12:50:29 -59.816204 0.000550 BFGS: 55 12:50:29 -59.816204 0.000163 BFGS: 56 12:50:30 -59.816204 0.000011 BFGS: 57 12:50:31 -59.816204 0.000000 BFGS: 58 12:50:31 -59.816204 0.000000 BFGS: 59 12:50:32 -59.816204 0.000000 Minimization converged after 59 steps. Maximum force component: 4.273804643517565e-10 eV/Angstrom Maximum stress component: 2.452901897550696e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16658697e-01 2.50000000e-01] [0.00000000e+00 8.33413035e-02 2.50000000e-01] [1.36366165e-34 9.16658697e-01 7.50000000e-01] [7.58366149e-35 5.83341303e-01 7.50000000e-01] [5.00000000e-01 9.16658697e-01 2.50000000e-01] [5.00000000e-01 5.83341303e-01 2.50000000e-01] [5.00000000e-01 4.16658697e-01 7.50000000e-01] [5.00000000e-01 8.33413035e-02 7.50000000e-01]] cellpar = Cell([[2.4175060078044197, 2.5857449793195455e-37, 0.0], [-1.1901259473418829e-36, 4.18724007578984, 0.0], [0.0, 0.0, 6.7205529803874136]]) forces = [[-1.21472992e-46 4.27380464e-10 3.54564779e-11] [ 1.21472992e-46 -4.27380464e-10 3.54564779e-11] [-8.93941865e-32 4.27380464e-10 -3.54564779e-11] [ 1.21472992e-46 -4.27380464e-10 -3.54564779e-11] [-1.21472992e-46 4.27380464e-10 3.54564779e-11] [ 1.21472992e-46 -4.27380464e-10 3.54564779e-11] [-1.21472992e-46 4.27380464e-10 -3.54564779e-11] [ 7.44951554e-32 -4.27380464e-10 -3.54564779e-11]] stress = [-2.45290190e-10 -1.79319976e-10 5.12623044e-11 0.00000000e+00 0.00000000e+00 -4.87062874e-33] energy per atom = -7.477025470957427 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.