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_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_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 16:58:33 -110.844646 2.9614 BFGS: 1 16:58:33 -111.021248 1.9763 BFGS: 2 16:58:33 -111.102032 0.5598 BFGS: 3 16:58:33 -111.113859 0.5236 BFGS: 4 16:58:33 -111.152822 0.3713 BFGS: 5 16:58:33 -111.175477 0.3309 BFGS: 6 16:58:33 -111.188378 0.2428 BFGS: 7 16:58:34 -111.193184 0.1282 BFGS: 8 16:58:34 -111.194614 0.1196 BFGS: 9 16:58:34 -111.195736 0.1071 BFGS: 10 16:58:34 -111.197455 0.1047 BFGS: 11 16:58:34 -111.199058 0.0889 BFGS: 12 16:58:34 -111.199829 0.0361 BFGS: 13 16:58:34 -111.199997 0.0292 BFGS: 14 16:58:34 -111.200042 0.0274 BFGS: 15 16:58:34 -111.200087 0.0244 BFGS: 16 16:58:34 -111.200153 0.0190 BFGS: 17 16:58:34 -111.200246 0.0220 BFGS: 18 16:58:34 -111.200348 0.0185 BFGS: 19 16:58:34 -111.200412 0.0119 BFGS: 20 16:58:34 -111.200431 0.0059 BFGS: 21 16:58:34 -111.200434 0.0048 BFGS: 22 16:58:35 -111.200436 0.0047 BFGS: 23 16:58:35 -111.200439 0.0042 BFGS: 24 16:58:35 -111.200443 0.0040 BFGS: 25 16:58:35 -111.200447 0.0031 BFGS: 26 16:58:35 -111.200448 0.0012 BFGS: 27 16:58:35 -111.200448 0.0002 BFGS: 28 16:58:35 -111.200448 0.0000 BFGS: 29 16:58:35 -111.200448 0.0000 BFGS: 30 16:58:35 -111.200448 0.0000 BFGS: 31 16:58:35 -111.200448 0.0000 BFGS: 32 16:58:35 -111.200448 0.0000 Minimization converged after 32 steps. Maximum force component: 3.226206721777128e-09 eV/Angstrom Maximum stress component: 3.615501367063683e-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 = [[0.80382448 0.25 0.06095175] [0.69617552 0.75 0.56095175] [0.19617552 0.75 0.93904825] [0.30382448 0.25 0.43904825] [0.19124958 0.25 0.71094603] [0.30875042 0.75 0.21094603] [0.80875042 0.75 0.28905397] [0.69124958 0.25 0.78905397] [0.52100861 0.25 0.9147976 ] [0.97899139 0.75 0.4147976 ] [0.47899139 0.75 0.0852024 ] [0.02100861 0.25 0.5852024 ] [0.46469326 0.25 0.56704825] [0.03530674 0.75 0.06704825] [0.53530674 0.75 0.43295175] [0.96469326 0.25 0.93295175]] cellpar = Cell([[9.068938265488079, -5.0399297440087836e-36, 0.0], [-1.820526638159627e-36, 2.5562930316636274, 0.0], [0.0, 0.0, 4.186152632951165]]) forces = [[ 1.76191821e-10 -9.79160267e-47 -5.24722310e-11] [-1.76191821e-10 -2.20561210e-31 -5.24722310e-11] [-1.76191821e-10 2.24499803e-31 5.24722310e-11] [ 1.76191821e-10 -9.79160267e-47 5.24722310e-11] [-2.68442667e-09 2.40254175e-31 -2.07115315e-09] [ 2.68442667e-09 2.52069954e-31 -2.07115315e-09] [ 2.68442667e-09 -1.49183084e-45 2.07115315e-09] [-2.68442667e-09 1.49183084e-45 2.07115315e-09] [ 6.73199530e-10 -3.74120788e-46 -9.66080228e-10] [-6.73199530e-10 6.30174886e-31 -9.66080228e-10] [-6.73199530e-10 3.74120788e-46 9.66080228e-10] [ 6.73199530e-10 3.78104932e-31 9.66080228e-10] [ 2.19522728e-09 1.26034977e-31 3.22620672e-09] [-2.19522728e-09 -6.69560816e-32 3.22620672e-09] [-2.19522728e-09 1.21996544e-45 -3.22620672e-09] [ 2.19522728e-09 -3.15087443e-31 -3.22620672e-09]] stress = [-6.69429989e-11 2.09085924e-10 -3.61550137e-10 0.00000000e+00 0.00000000e+00 -1.70138796e-32] energy per atom = -6.950028023344087 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0