element(s): ['Ag'] AFLOW prototype label: A_hP4_194_ac Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9312', '3.2802265'] model name: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Ag'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.9312, 0, 0], [-1.4656, 2.5384936635729, 0], [0, 0, 9.615]] ========================================= Step Time Energy fmax BFGS: 0 15:18:56 -11.335148 0.5377 BFGS: 1 15:18:56 -11.346417 0.4854 BFGS: 2 15:18:56 -11.389148 0.1135 BFGS: 3 15:18:56 -11.390979 0.0161 BFGS: 4 15:18:56 -11.390999 0.0115 BFGS: 5 15:18:56 -11.391002 0.0117 BFGS: 6 15:18:56 -11.391032 0.0070 BFGS: 7 15:18:56 -11.391037 0.0024 BFGS: 8 15:18:56 -11.391038 0.0003 BFGS: 9 15:18:56 -11.391038 0.0000 BFGS: 10 15:18:56 -11.391038 0.0000 BFGS: 11 15:18:56 -11.391038 0.0000 BFGS: 12 15:18:56 -11.391038 0.0000 Minimization converged after 12 steps. Maximum force component: 1.817120688399304e-33 eV/Angstrom Maximum stress component: 9.90667039717548e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ]] cellpar = Cell([[2.883492312258972, 3.392064243374947e-18, 4.120454642637312e-37], [-1.441746156129486, 2.4971775940334004, 1.3503964441638217e-36], [4.435721240962642e-36, 1.3762831282618156e-35, 9.435030041954349]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.54288836e-70 -2.65062489e-69 -1.81712069e-33] [ 7.40453892e-34 -1.28250376e-33 -6.93538386e-70]] stress = [-9.90667040e-12 -9.90667040e-12 -5.14458648e-12 -1.33512705e-34 -4.71940384e-36 2.62983986e-27] energy per atom = -2.8477594605455567 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0