element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:23:44 -111.489624 2.816123 BFGS: 1 16:23:45 -111.637455 1.873657 BFGS: 2 16:23:46 -111.708642 0.521202 BFGS: 3 16:23:46 -111.714337 0.493221 BFGS: 4 16:23:47 -111.737862 0.349640 BFGS: 5 16:23:48 -111.754122 0.306821 BFGS: 6 16:23:49 -111.766735 0.257003 BFGS: 7 16:23:49 -111.773699 0.097124 BFGS: 8 16:23:50 -111.774726 0.065110 BFGS: 9 16:23:51 -111.775123 0.066273 BFGS: 10 16:23:51 -111.775364 0.065562 BFGS: 11 16:23:51 -111.775929 0.060172 BFGS: 12 16:23:51 -111.776758 0.073635 BFGS: 13 16:23:51 -111.777844 0.081824 BFGS: 14 16:23:52 -111.778569 0.048787 BFGS: 15 16:23:52 -111.778816 0.040283 BFGS: 16 16:23:52 -111.778892 0.034735 BFGS: 17 16:23:53 -111.778985 0.030370 BFGS: 18 16:23:53 -111.779164 0.037589 BFGS: 19 16:23:53 -111.779407 0.041051 BFGS: 20 16:23:54 -111.779589 0.024721 BFGS: 21 16:23:54 -111.779641 0.006269 BFGS: 22 16:23:54 -111.779646 0.000830 BFGS: 23 16:23:54 -111.779646 0.000167 BFGS: 24 16:23:55 -111.779646 0.000159 BFGS: 25 16:23:55 -111.779646 0.000143 BFGS: 26 16:23:56 -111.779646 0.000129 BFGS: 27 16:23:56 -111.779646 0.000105 BFGS: 28 16:23:57 -111.779646 0.000104 BFGS: 29 16:23:57 -111.779646 0.000055 BFGS: 30 16:23:58 -111.779646 0.000012 BFGS: 31 16:23:58 -111.779646 0.000001 BFGS: 32 16:23:58 -111.779646 0.000000 BFGS: 33 16:23:58 -111.779646 0.000000 BFGS: 34 16:23:58 -111.779646 0.000000 BFGS: 35 16:23:59 -111.779646 0.000000 Minimization converged after 35 steps. Maximum force component: 5.205129375697671e-09 eV/Angstrom Maximum stress component: 2.938408171951072e-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 = [[5.55916776e-02 3.53339076e-36 1.18832485e-01] [9.44408322e-01 1.88447507e-35 8.81167515e-01] [5.55591678e-01 5.00000000e-01 1.18832485e-01] [4.44408322e-01 5.00000000e-01 8.81167515e-01] [5.56929811e-01 0.00000000e+00 3.46652821e-01] [4.43070189e-01 2.35559384e-36 6.53347179e-01] [5.69298111e-02 5.00000000e-01 3.46652821e-01] [9.43070189e-01 5.00000000e-01 6.53347179e-01] [2.15090567e-01 9.42237535e-36 9.43322670e-01] [7.84909433e-01 2.06114461e-36 5.66773300e-02] [7.15090567e-01 5.00000000e-01 9.43322670e-01] [2.84909433e-01 5.00000000e-01 5.66773300e-02] [7.28635949e-01 0.00000000e+00 4.21356103e-01] [2.71364051e-01 7.06678151e-36 5.78643897e-01] [2.28635949e-01 5.00000000e-01 4.21356103e-01] [7.71364051e-01 5.00000000e-01 5.78643897e-01]] cellpar = Cell([[9.161995549807857, 7.78201073842203e-22, 0.07076091833104031], [3.362741144141757e-23, 2.5549952553357467, 3.4251531680386016e-20], [0.5376124941906602, 5.534997327854174e-20, 4.144689504016595]]) forces = [[ 8.24796710e-10 5.64419478e-29 4.22683550e-09] [-8.24796710e-10 -5.61900058e-29 -4.22683550e-09] [ 8.24796710e-10 5.65679188e-29 4.22683550e-09] [-8.24796710e-10 -5.59380638e-29 -4.22683550e-09] [-3.53370658e-09 6.95882338e-29 5.20512938e-09] [ 3.53370658e-09 -6.95882338e-29 -5.20512938e-09] [-3.53370658e-09 6.95882338e-29 5.20512938e-09] [ 3.53370658e-09 -6.96669657e-29 -5.20512938e-09] [-7.04515826e-10 -3.76968997e-29 -2.82326231e-09] [ 7.04515826e-10 3.76968997e-29 2.82326231e-09] [-7.04515826e-10 -3.76968997e-29 -2.82326231e-09] [ 7.04515826e-10 3.74449578e-29 2.82326231e-09] [-1.30086376e-09 -2.32512105e-29 -1.74255222e-09] [ 1.30086376e-09 2.32512105e-29 1.74255222e-09] [-1.30086376e-09 -2.32512105e-29 -1.74255222e-09] [ 1.30086376e-09 2.32512105e-29 1.74255222e-09]] stress = [-3.37551599e-11 -2.93840817e-10 -1.97147260e-10 1.52735468e-33 -1.10435552e-10 1.74323573e-34] energy per atom = -6.986227872895234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0