element(s): ['Cs', 'K'] AFLOW prototype label: AB2_hP12_194_f_ah Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0643', '1.6295026', '0.063107179', '0.8304031'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'K', 'K'] representative atom coordinates = [[0.33333333 0.66666667 0.56310718] [0. 0. 0. ] [0.1695969 0.3391938 0.25 ]] spacegroup = 194 cell = [[9.0643, 0, 0], [-4.53215, 7.8499140675233, 0], [0, 0, 14.7703]] ========================================= Step Time Energy fmax BFGS: 0 13:12:05 -6.407336 0.837577 BFGS: 1 13:12:05 -6.435550 0.836330 BFGS: 2 13:12:05 -6.552773 0.829827 BFGS: 3 13:12:05 -6.668692 0.821133 BFGS: 4 13:12:05 -6.782972 0.810134 BFGS: 5 13:12:05 -6.895264 0.796721 BFGS: 6 13:12:05 -7.005199 0.780783 BFGS: 7 13:12:05 -7.112396 0.762210 BFGS: 8 13:12:05 -7.216456 0.740893 BFGS: 9 13:12:05 -7.316967 0.716723 BFGS: 10 13:12:05 -7.413502 0.689590 BFGS: 11 13:12:05 -7.505616 0.659381 BFGS: 12 13:12:05 -7.592885 0.627692 BFGS: 13 13:12:05 -7.674844 0.591357 BFGS: 14 13:12:06 -7.750987 0.551665 BFGS: 15 13:12:06 -7.820821 0.508503 BFGS: 16 13:12:06 -7.883839 0.461759 BFGS: 17 13:12:06 -7.939526 0.411320 BFGS: 18 13:12:06 -7.987358 0.357074 BFGS: 19 13:12:06 -8.026808 0.298912 BFGS: 20 13:12:06 -8.057352 0.236738 BFGS: 21 13:12:06 -8.078483 0.170489 BFGS: 22 13:12:06 -8.089759 0.100197 BFGS: 23 13:12:06 -8.091717 0.053218 BFGS: 24 13:12:06 -8.091806 0.053997 BFGS: 25 13:12:06 -8.094221 0.054991 BFGS: 26 13:12:06 -8.095918 0.040307 BFGS: 27 13:12:06 -8.097164 0.055221 BFGS: 28 13:12:06 -8.097685 0.054088 BFGS: 29 13:12:07 -8.098260 0.043442 BFGS: 30 13:12:07 -8.098915 0.033175 BFGS: 31 13:12:07 -8.099485 0.026474 BFGS: 32 13:12:07 -8.099700 0.016544 BFGS: 33 13:12:07 -8.099751 0.016307 BFGS: 34 13:12:07 -8.099792 0.015926 BFGS: 35 13:12:07 -8.099896 0.014594 BFGS: 36 13:12:07 -8.100093 0.017378 BFGS: 37 13:12:07 -8.100385 0.016373 BFGS: 38 13:12:07 -8.100600 0.008953 BFGS: 39 13:12:07 -8.100664 0.002305 BFGS: 40 13:12:07 -8.100671 0.000313 BFGS: 41 13:12:07 -8.100671 0.000026 BFGS: 42 13:12:07 -8.100671 0.000002 BFGS: 43 13:12:07 -8.100671 0.000000 BFGS: 44 13:12:08 -8.100671 0.000000 Minimization converged after 44 steps. Maximum force component: 6.752278025580467e-09 eV/Angstrom Maximum stress component: 9.063968939144406e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'K', 'K', 'K', 'K', 'K', 'K', 'K', 'K'] basis = [[3.33333330e-01 6.66666670e-01 5.68190977e-01] [6.66666663e-01 3.33333337e-01 6.81909766e-02] [6.66666663e-01 3.33333337e-01 4.31809023e-01] [3.33333330e-01 6.66666670e-01 9.31809023e-01] [9.99999997e-01 3.33333333e-09 0.00000000e+00] [9.99999997e-01 3.33333333e-09 5.00000000e-01] [1.71829692e-01 3.43659394e-01 2.50000000e-01] [6.56340606e-01 8.28170308e-01 2.50000000e-01] [1.71829692e-01 8.28170308e-01 2.50000000e-01] [8.28170301e-01 6.56340613e-01 7.50000000e-01] [3.43659387e-01 1.71829699e-01 7.50000000e-01] [8.28170301e-01 1.71829699e-01 7.50000000e-01]] cellpar = Cell([[8.349185966903741, 7.873935133034173e-18, 6.963815908348146e-37], [-4.174592983451871, 7.230607148259182, 2.6124867624494745e-37], [1.66525969523984e-36, 8.708184339660483e-36, 13.251592979003425]]) forces = [[ 4.28798594e-33 -7.42700951e-33 1.14991587e-09] [-2.57279156e-32 1.48540190e-32 1.14991587e-09] [-2.57279156e-32 1.48540190e-32 -1.14991587e-09] [ 2.14399297e-32 -7.55638320e-46 -1.14991587e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.03863624e-24 -6.75227803e-09 -5.69122989e-46] [ 5.84764430e-09 3.37613901e-09 7.72296689e-46] [-5.84764430e-09 3.37613901e-09 -1.36115412e-32] [-1.75350641e-25 6.75227803e-09 6.80577059e-33] [-5.84764430e-09 -3.37613901e-09 -8.50721324e-33] [ 5.84764430e-09 -3.37613901e-09 6.80577059e-33]] stress = [ 3.34184255e-11 3.34184255e-11 9.06396894e-11 5.36001943e-35 -5.87932649e-48 -5.95855976e-27] energy per atom = -0.6750559339331156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0