element(s): ['Ca'] AFLOW prototype label: A_tI8_140_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4277', '0.87422755', '0.169563'] model name: MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca'] representative atom coordinates = [[0.169563 0.669563 0. ]] spacegroup = 140 cell = [[7.4277, 0, 0], [0, 7.4277, 0], [0, 0, 6.4935]] ========================================= Step Time Energy fmax BFGS: 0 21:15:54 -8.263781 1.173154 BFGS: 1 21:15:54 -8.314672 1.174462 BFGS: 2 21:15:54 -8.466543 1.177562 BFGS: 3 21:15:54 -8.618353 1.179393 BFGS: 4 21:15:54 -8.769881 1.179858 BFGS: 5 21:15:54 -8.920893 1.178861 BFGS: 6 21:15:54 -9.071137 1.176294 BFGS: 7 21:15:54 -9.220349 1.172045 BFGS: 8 21:15:54 -9.368251 1.165995 BFGS: 9 21:15:55 -9.514549 1.158017 BFGS: 10 21:15:55 -9.658936 1.147977 BFGS: 11 21:15:55 -9.801088 1.135731 BFGS: 12 21:15:55 -9.940668 1.121128 BFGS: 13 21:15:55 -10.077326 1.104006 BFGS: 14 21:15:55 -10.210697 1.084195 BFGS: 15 21:15:55 -10.340402 1.061514 BFGS: 16 21:15:55 -10.466051 1.035774 BFGS: 17 21:15:55 -10.587242 1.006775 BFGS: 18 21:15:55 -10.703560 0.974304 BFGS: 19 21:15:56 -10.814583 0.938141 BFGS: 20 21:15:56 -10.919879 0.898056 BFGS: 21 21:15:56 -11.019010 0.853807 BFGS: 22 21:15:56 -11.111534 0.805145 BFGS: 23 21:15:56 -11.197008 0.751808 BFGS: 24 21:15:56 -11.274991 0.693522 BFGS: 25 21:15:56 -11.345049 0.630004 BFGS: 26 21:15:56 -11.406766 0.560967 BFGS: 27 21:15:56 -11.459753 0.486121 BFGS: 28 21:15:56 -11.503666 0.405174 BFGS: 29 21:15:57 -11.538249 0.317832 BFGS: 30 21:15:57 -11.563409 0.223799 BFGS: 31 21:15:57 -11.579429 0.161904 BFGS: 32 21:15:57 -11.587830 0.163168 BFGS: 33 21:15:57 -11.592395 0.153435 BFGS: 34 21:15:57 -11.612638 0.116712 BFGS: 35 21:15:57 -11.621942 0.112904 BFGS: 36 21:15:57 -11.625050 0.067699 BFGS: 37 21:15:57 -11.625250 0.051703 BFGS: 38 21:15:58 -11.625355 0.044170 BFGS: 39 21:15:58 -11.625694 0.040947 BFGS: 40 21:15:58 -11.626313 0.043127 BFGS: 41 21:15:58 -11.627303 0.035798 BFGS: 42 21:15:58 -11.628075 0.023033 BFGS: 43 21:15:58 -11.628339 0.010275 BFGS: 44 21:15:58 -11.628373 0.001284 BFGS: 45 21:15:58 -11.628374 0.000067 BFGS: 46 21:15:58 -11.628374 0.000003 BFGS: 47 21:15:59 -11.628374 0.000000 BFGS: 48 21:15:59 -11.628374 0.000000 Minimization converged after 48 steps. Maximum force component: 8.23316513322315e-09 eV/Angstrom Maximum stress component: 9.175164975656483e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] basis = [[1.65303331e-01 6.65303331e-01 0.00000000e+00] [8.34696669e-01 3.34696669e-01 0.00000000e+00] [3.34696669e-01 1.65303331e-01 0.00000000e+00] [6.65303331e-01 8.34696669e-01 7.03582695e-33] [8.34696669e-01 6.65303331e-01 5.00000000e-01] [1.65303331e-01 3.34696669e-01 5.00000000e-01] [6.65303331e-01 1.65303331e-01 5.00000000e-01] [3.34696669e-01 8.34696669e-01 5.00000000e-01]] cellpar = Cell([[6.1694596984333, -3.417301306359298e-36, 6.951255703558986e-32], [2.6029035535969668e-36, 6.169459698433302, -3.2870454804804926e-17], [-6.32092736758239e-33, -2.6145858867918897e-17, 5.255651563378288]]) forces = [[ 8.23316513e-09 8.23316513e-09 -4.38657347e-26] [-8.23316513e-09 -8.23316513e-09 4.38657347e-26] [-8.23316513e-09 8.23316513e-09 -4.38657347e-26] [ 8.23316513e-09 -8.23316513e-09 4.38657347e-26] [-8.23316513e-09 8.23316513e-09 -4.38657347e-26] [ 8.23316513e-09 -8.23316513e-09 4.38657347e-26] [ 8.23316513e-09 8.23316513e-09 -4.38657347e-26] [-8.23316513e-09 -8.23316513e-09 4.38657347e-26]] stress = [ 4.69899518e-11 4.69899518e-11 9.17516498e-11 -1.14798069e-26 -6.83069084e-35 6.18104972e-51] energy per atom = -1.4535467754401832 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0