element(s): ['Cs', 'F', 'Li'] AFLOW prototype label: A3B5C2_tI20_139_ae_bde_e Parameter names: ['a', 'c/a', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1655', '5.4761733', '0.63748856', '0.13887115', '0.22324275'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'F', 'F', 'F', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.63748856] [0. 0. 0.5 ] [0. 0.5 0.25 ] [0. 0. 0.13887115] [0. 0. 0.22324275]] spacegroup = 139 cell = [[4.1655, 0, 0], [0, 4.1655, 0], [0, 0, 22.811]] ========================================= Step Time Energy fmax BFGS: 0 09:04:46 -80.530720 6.926087 BFGS: 1 09:04:46 -81.963617 5.461922 BFGS: 2 09:04:46 -82.892988 5.090340 BFGS: 3 09:04:46 -83.653547 4.688980 BFGS: 4 09:04:46 -84.321711 4.284707 BFGS: 5 09:04:46 -84.916172 3.897762 BFGS: 6 09:04:46 -85.444066 3.517033 BFGS: 7 09:04:46 -85.911227 3.154264 BFGS: 8 09:04:47 -86.322699 2.803459 BFGS: 9 09:04:47 -86.681787 2.466793 BFGS: 10 09:04:47 -86.991907 2.145027 BFGS: 11 09:04:47 -87.256236 1.839143 BFGS: 12 09:04:47 -87.477777 1.545744 BFGS: 13 09:04:47 -87.659081 1.265843 BFGS: 14 09:04:47 -87.802522 0.998881 BFGS: 15 09:04:47 -87.910407 0.744388 BFGS: 16 09:04:47 -87.985095 0.503407 BFGS: 17 09:04:47 -88.028682 0.272536 BFGS: 18 09:04:47 -88.043746 0.124258 BFGS: 19 09:04:47 -88.044162 0.128658 BFGS: 20 09:04:47 -88.044995 0.117593 BFGS: 21 09:04:48 -88.046024 0.083337 BFGS: 22 09:04:48 -88.047031 0.065847 BFGS: 23 09:04:48 -88.047859 0.069830 BFGS: 24 09:04:48 -88.048687 0.063720 BFGS: 25 09:04:48 -88.049557 0.053245 BFGS: 26 09:04:48 -88.050494 0.052575 BFGS: 27 09:04:48 -88.050876 0.034469 BFGS: 28 09:04:48 -88.050962 0.012315 BFGS: 29 09:04:48 -88.050971 0.003358 BFGS: 30 09:04:48 -88.050972 0.000639 BFGS: 31 09:04:48 -88.050972 0.000247 BFGS: 32 09:04:48 -88.050972 0.000103 BFGS: 33 09:04:48 -88.050972 0.000047 BFGS: 34 09:04:48 -88.050972 0.000011 BFGS: 35 09:04:48 -88.050972 0.000001 BFGS: 36 09:04:48 -88.050972 0.000000 BFGS: 37 09:04:48 -88.050972 0.000000 Minimization converged after 37 steps. Maximum force component: 8.84879546332904e-09 eV/Angstrom Maximum stress component: 4.3154726960838335e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.11039560e-32 6.40418288e-01] [1.29110354e-33 1.97934265e-32 3.59581712e-01] [5.00000000e-01 5.00000000e-01 1.40418288e-01] [5.00000000e-01 5.00000000e-01 8.59581712e-01] [0.00000000e+00 1.41381618e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.76829087e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 7.06908091e-33 2.50000000e-01] [1.21522438e-34 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.26210589e-32 7.50000000e-01] [1.51431584e-33 7.06908091e-33 1.37400668e-01] [0.00000000e+00 6.22079120e-32 8.62599332e-01] [5.00000000e-01 5.00000000e-01 6.37400668e-01] [5.00000000e-01 5.00000000e-01 3.62599332e-01] [0.00000000e+00 0.00000000e+00 2.17046564e-01] [6.13970067e-34 2.82763236e-32 7.82953436e-01] [5.00000000e-01 5.00000000e-01 7.17046564e-01] [5.00000000e-01 5.00000000e-01 2.82953436e-01]] cellpar = Cell([[4.359106866117487, -2.109532550039272e-36, -2.677347203714465e-31], [-2.2363351971009962e-36, 4.359106866117489, 2.829633637411066e-17], [-5.717123451491239e-32, 1.5680993260438884e-16, 23.567114886108772]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.14662067e-41 -5.88777637e-26 -8.84879546e-09] [-2.14662067e-41 5.88777637e-26 8.84879546e-09] [ 2.14662067e-41 -5.88777637e-26 -8.84879546e-09] [-2.14662067e-41 5.88777637e-26 8.84879546e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.40431170e-65 -1.20801978e-49 -1.81554449e-32] [ 1.76172468e-64 -4.83207912e-49 -7.26217796e-32] [-4.40431170e-65 1.20801978e-49 1.81554449e-32] [-1.76172468e-64 4.83207912e-49 7.26217796e-32] [-7.22397868e-43 1.98145508e-27 2.97786705e-10] [ 7.22397868e-43 -1.98145508e-27 -2.97786705e-10] [-7.22397868e-43 1.98145508e-27 2.97786705e-10] [ 7.22397868e-43 -1.98145508e-27 -2.97786705e-10] [-8.05952107e-32 -2.88569653e-26 -4.33693691e-09] [ 5.37301404e-32 2.88569385e-26 4.33693691e-09] [ 5.37301405e-32 -2.88569385e-26 -4.33693691e-09] [ 8.05952107e-32 2.88569653e-26 4.33693691e-09]] stress = [ 9.33444649e-11 9.33444649e-11 4.31547270e-10 5.26503406e-25 -3.03732679e-41 -3.64620126e-56] energy per atom = -4.40254859936149 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0