element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 17:41:48 -82.822126 4.9544 BFGS: 1 17:41:48 -83.459628 3.6736 BFGS: 2 17:41:48 -84.612361 3.4214 BFGS: 3 17:41:48 -85.177811 3.3271 BFGS: 4 17:41:48 -85.666428 3.1688 BFGS: 5 17:41:48 -86.117463 2.9855 BFGS: 6 17:41:48 -86.537781 2.7924 BFGS: 7 17:41:48 -86.928959 2.5969 BFGS: 8 17:41:48 -87.291632 2.4032 BFGS: 9 17:41:48 -87.626389 2.2133 BFGS: 10 17:41:48 -87.933925 2.0285 BFGS: 11 17:41:48 -88.215037 1.8495 BFGS: 12 17:41:49 -88.470598 1.6766 BFGS: 13 17:41:49 -88.701532 1.5102 BFGS: 14 17:41:49 -88.908808 1.3505 BFGS: 15 17:41:49 -89.093486 1.1983 BFGS: 16 17:41:49 -89.256803 1.0547 BFGS: 17 17:41:49 -89.399999 0.9198 BFGS: 18 17:41:49 -89.524333 0.7934 BFGS: 19 17:41:49 -89.631084 0.6757 BFGS: 20 17:41:49 -89.721543 0.5664 BFGS: 21 17:41:49 -89.797020 0.4653 BFGS: 22 17:41:49 -89.858859 0.3724 BFGS: 23 17:41:49 -89.908438 0.3067 BFGS: 24 17:41:49 -89.947180 0.3121 BFGS: 25 17:41:49 -89.976524 0.3167 BFGS: 26 17:41:49 -89.997870 0.3144 BFGS: 27 17:41:49 -90.012456 0.2924 BFGS: 28 17:41:49 -90.020978 0.2274 BFGS: 29 17:41:49 -90.026079 0.1577 BFGS: 30 17:41:49 -90.032792 0.0257 BFGS: 31 17:41:49 -90.033346 0.0037 BFGS: 32 17:41:49 -90.033362 0.0001 BFGS: 33 17:41:49 -90.033362 0.0000 BFGS: 34 17:41:49 -90.033362 0.0000 BFGS: 35 17:41:49 -90.033362 0.0000 Minimization converged after 35 steps. Maximum force component: 9.63489781613538e-12 eV/Angstrom Maximum stress component: 2.2673742145146548e-12 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 = [[0.16310753 0.16310753 0.16310753] [0.83689247 0.83689247 0.16310753] [0.83689247 0.16310753 0.83689247] [0.16310753 0.83689247 0.83689247] [0.16310753 0.16310753 0.83689247] [0.83689247 0.83689247 0.83689247] [0.16310753 0.83689247 0.16310753] [0.83689247 0.16310753 0.16310753] [0.66310753 0.66310753 0.66310753] [0.33689247 0.33689247 0.66310753] [0.33689247 0.66310753 0.33689247] [0.66310753 0.33689247 0.33689247] [0.66310753 0.66310753 0.33689247] [0.33689247 0.33689247 0.33689247] [0.66310753 0.33689247 0.66310753] [0.33689247 0.66310753 0.66310753]] cellpar = Cell([[5.29390294221576, 4.8341014951363863e-32, 1.24172218011315e-32], [2.4543713716387227e-32, 5.29390294221576, -1.3259145415216224e-17], [6.11117255655703e-32, -1.3259145415216274e-17, 5.29390294221576]]) forces = [[-9.63489782e-12 -9.63489782e-12 -9.63489782e-12] [ 9.63489782e-12 9.63489782e-12 -9.63489782e-12] [ 9.63489782e-12 -9.63489782e-12 9.63489782e-12] [-9.63489782e-12 9.63489782e-12 9.63489782e-12] [-9.63489782e-12 -9.63489782e-12 9.63489782e-12] [ 9.63489782e-12 9.63489782e-12 9.63489782e-12] [-9.63489782e-12 9.63489782e-12 -9.63489782e-12] [ 9.63489782e-12 -9.63489782e-12 -9.63489782e-12] [-9.63489782e-12 -9.63489782e-12 -9.63489782e-12] [ 9.63489782e-12 9.63489782e-12 -9.63489782e-12] [ 9.63489782e-12 -9.63489782e-12 9.63489782e-12] [-9.63489782e-12 9.63489782e-12 9.63489782e-12] [-9.63489782e-12 -9.63489782e-12 9.63489782e-12] [ 9.63489782e-12 9.63489782e-12 9.63489782e-12] [-9.63489782e-12 9.63489782e-12 -9.63489782e-12] [ 9.63489782e-12 -9.63489782e-12 -9.63489782e-12]] stress = [-2.26737421e-12 -2.26737421e-12 -2.26737421e-12 1.45339419e-28 -2.34567175e-33 4.96059388e-49] energy per atom = -5.627085133875686 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0