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: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 ==== 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 16:58:32 -112.876683 3.2628 BFGS: 1 16:58:32 -113.265918 0.8769 BFGS: 2 16:58:32 -113.305043 0.2954 BFGS: 3 16:58:32 -113.311897 0.2078 BFGS: 4 16:58:32 -113.327716 0.1542 BFGS: 5 16:58:32 -113.331353 0.1534 BFGS: 6 16:58:32 -113.333426 0.1472 BFGS: 7 16:58:32 -113.334877 0.1400 BFGS: 8 16:58:32 -113.338073 0.1077 BFGS: 9 16:58:32 -113.341775 0.1283 BFGS: 10 16:58:32 -113.344221 0.0837 BFGS: 11 16:58:32 -113.344973 0.0322 BFGS: 12 16:58:32 -113.345066 0.0102 BFGS: 13 16:58:32 -113.345077 0.0048 BFGS: 14 16:58:32 -113.345080 0.0048 BFGS: 15 16:58:32 -113.345082 0.0050 BFGS: 16 16:58:32 -113.345083 0.0047 BFGS: 17 16:58:32 -113.345085 0.0036 BFGS: 18 16:58:32 -113.345088 0.0029 BFGS: 19 16:58:32 -113.345089 0.0014 BFGS: 20 16:58:32 -113.345089 0.0003 BFGS: 21 16:58:32 -113.345089 0.0002 BFGS: 22 16:58:32 -113.345089 0.0002 BFGS: 23 16:58:32 -113.345089 0.0002 BFGS: 24 16:58:32 -113.345089 0.0001 BFGS: 25 16:58:32 -113.345089 0.0001 BFGS: 26 16:58:32 -113.345089 0.0000 BFGS: 27 16:58:32 -113.345089 0.0000 BFGS: 28 16:58:32 -113.345089 0.0000 BFGS: 29 16:58:32 -113.345089 0.0000 BFGS: 30 16:58:32 -113.345089 0.0000 Minimization converged after 30 steps. Maximum force component: 8.739663929178208e-09 eV/Angstrom Maximum stress component: 1.1034722241240383e-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 = [[0.80356946 0.25 0.07979952] [0.69643054 0.75 0.57979952] [0.19643054 0.75 0.92020048] [0.30356946 0.25 0.42020048] [0.19220142 0.25 0.68852566] [0.30779858 0.75 0.18852566] [0.80779858 0.75 0.31147434] [0.69220142 0.25 0.81147434] [0.52158279 0.25 0.91185039] [0.97841721 0.75 0.41185039] [0.47841721 0.75 0.08814961] [0.02158279 0.25 0.58814961] [0.4616366 0.25 0.56722346] [0.0383634 0.75 0.06722346] [0.5383634 0.75 0.43277654] [0.9616366 0.25 0.93277654]] cellpar = Cell([[9.099866634739898, -6.165588814997946e-36, 0.0], [1.3847358171746784e-36, 2.541949126063947, 0.0], [0.0, 0.0, 4.125418459211228]]) forces = [[-6.04570767e-09 -2.50655536e-31 -7.49068238e-09] [ 6.04570767e-09 1.25327768e-31 -7.49068238e-09] [ 6.04570767e-09 2.50655536e-31 7.49068238e-09] [-6.04570767e-09 1.25327768e-31 7.49068238e-09] [ 2.61796021e-09 2.50655536e-31 -6.22776074e-09] [-2.61796021e-09 -2.50655536e-31 -6.22776074e-09] [-2.61796021e-09 -2.50655536e-31 6.22776074e-09] [ 2.61796021e-09 2.50655536e-31 6.22776074e-09] [ 2.12170129e-09 5.01311072e-31 -8.73966393e-09] [-2.12170129e-09 -1.25327768e-31 -8.73966393e-09] [-2.12170129e-09 -5.01311072e-31 8.73966393e-09] [ 2.12170129e-09 1.25327768e-31 8.73966393e-09] [ 7.12519229e-09 5.01311072e-31 1.67889578e-09] [-7.12519229e-09 4.85645101e-31 1.67889578e-09] [-7.12519229e-09 -5.01311072e-31 -1.67889578e-09] [ 7.12519229e-09 -5.01311072e-31 -1.67889578e-09]] stress = [-2.05733977e-10 1.10347222e-09 5.66601229e-10 0.00000000e+00 0.00000000e+00 -4.26293357e-33] energy per atom = -7.084068065894197 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0