element(s): ['C'] AFLOW prototype label: A_cP20_221_gj Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.215', '0.26228631', '0.15146094'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.26228631 0.26228631 0.26228631] [0.5 0.15146094 0.15146094]] spacegroup = 221 cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]] ========================================= Step Time Energy fmax BFGS: 0 22:24:17 -132.791517 1.423222 BFGS: 1 22:24:17 -133.082150 1.362912 BFGS: 2 22:24:17 -133.339192 1.211136 BFGS: 3 22:24:17 -133.442442 1.154099 BFGS: 4 22:24:17 -133.600998 1.088695 BFGS: 5 22:24:17 -133.762396 1.029630 BFGS: 6 22:24:17 -133.922725 0.973493 BFGS: 7 22:24:18 -134.078884 0.918475 BFGS: 8 22:24:18 -134.228675 0.863512 BFGS: 9 22:24:18 -134.370650 0.807981 BFGS: 10 22:24:18 -134.503880 0.751522 BFGS: 11 22:24:18 -134.627746 0.693929 BFGS: 12 22:24:18 -134.741814 0.635087 BFGS: 13 22:24:18 -134.845750 0.574926 BFGS: 14 22:24:18 -134.939276 0.513409 BFGS: 15 22:24:18 -135.022148 0.450511 BFGS: 16 22:24:18 -135.094141 0.386221 BFGS: 17 22:24:19 -135.155045 0.320535 BFGS: 18 22:24:19 -135.204668 0.253458 BFGS: 19 22:24:19 -135.242835 0.185004 BFGS: 20 22:24:19 -135.269407 0.115210 BFGS: 21 22:24:19 -135.284328 0.085022 BFGS: 22 22:24:19 -135.288183 0.075454 BFGS: 23 22:24:19 -135.288950 0.068780 BFGS: 24 22:24:19 -135.292692 0.016974 BFGS: 25 22:24:19 -135.293122 0.006711 BFGS: 26 22:24:20 -135.293174 0.000443 BFGS: 27 22:24:20 -135.293174 0.000047 BFGS: 28 22:24:20 -135.293174 0.000010 BFGS: 29 22:24:20 -135.293174 0.000005 BFGS: 30 22:24:20 -135.293174 0.000000 BFGS: 31 22:24:20 -135.293174 0.000000 BFGS: 32 22:24:20 -135.293174 0.000000 Minimization converged after 32 steps. Maximum force component: 1.7101273383501873e-09 eV/Angstrom Maximum stress component: 2.277809803419013e-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', 'C', 'C', 'C', 'C'] basis = [[0.26214296 0.26214296 0.26214296] [0.73785704 0.73785704 0.26214296] [0.73785704 0.26214296 0.73785704] [0.26214296 0.73785704 0.73785704] [0.26214296 0.26214296 0.73785704] [0.73785704 0.73785704 0.73785704] [0.26214296 0.73785704 0.26214296] [0.73785704 0.26214296 0.26214296] [0.5 0.14946082 0.14946082] [0.5 0.85053918 0.14946082] [0.5 0.14946082 0.85053918] [0.5 0.85053918 0.85053918] [0.14946082 0.5 0.14946082] [0.14946082 0.5 0.85053918] [0.85053918 0.5 0.14946082] [0.85053918 0.5 0.85053918] [0.14946082 0.14946082 0.5 ] [0.85053918 0.14946082 0.5 ] [0.14946082 0.85053918 0.5 ] [0.85053918 0.85053918 0.5 ]] cellpar = Cell([[4.943915491006991, 6.617665668876816e-32, 2.2180967844821566e-32], [-8.553927081454668e-32, 4.943915491006991, 4.738497320457188e-20], [5.663832537230039e-32, 4.7384973204601823e-20, 4.943915491006991]]) forces = [[-1.71012734e-09 -1.71012734e-09 -1.71012734e-09] [ 1.71012734e-09 1.71012734e-09 -1.71012734e-09] [ 1.71012734e-09 -1.71012734e-09 1.71012734e-09] [-1.71012734e-09 1.71012734e-09 1.71012734e-09] [-1.71012734e-09 -1.71012734e-09 1.71012734e-09] [ 1.71012734e-09 1.71012734e-09 1.71012734e-09] [-1.71012734e-09 1.71012734e-09 -1.71012734e-09] [ 1.71012734e-09 -1.71012734e-09 -1.71012734e-09] [ 2.03128211e-32 -1.41764288e-09 -1.41764288e-09] [-4.07687100e-41 1.41764288e-09 -1.41764288e-09] [ 4.07687100e-41 -1.41764288e-09 1.41764288e-09] [-5.07820528e-33 1.41764288e-09 1.41764288e-09] [-1.41764288e-09 -1.35467769e-29 -1.41764288e-09] [-1.41764288e-09 1.35874025e-29 1.41764288e-09] [ 1.41764288e-09 -1.35874025e-29 -1.41764288e-09] [ 1.41764288e-09 1.35874025e-29 1.41764288e-09] [-1.41764288e-09 -1.41764288e-09 -1.35594724e-29] [ 1.41764288e-09 -1.41764288e-09 -1.35772461e-29] [-1.41764288e-09 1.41764288e-09 1.35874025e-29] [ 1.41764288e-09 1.41764288e-09 1.35924807e-29]] stress = [-2.27780980e-10 -2.27780980e-10 -2.27780980e-10 -1.66823986e-27 -6.72383611e-34 1.66393004e-50] energy per atom = -6.764658700422946 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0