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_000 ==== 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 17:25:41 -6.407336 0.8376 BFGS: 1 17:25:41 -6.435550 0.8363 BFGS: 2 17:25:41 -6.552773 0.8298 BFGS: 3 17:25:42 -6.668692 0.8211 BFGS: 4 17:25:42 -6.782972 0.8101 BFGS: 5 17:25:42 -6.895264 0.7967 BFGS: 6 17:25:42 -7.005199 0.7808 BFGS: 7 17:25:42 -7.112396 0.7622 BFGS: 8 17:25:42 -7.216456 0.7409 BFGS: 9 17:25:42 -7.316967 0.7167 BFGS: 10 17:25:42 -7.413502 0.6896 BFGS: 11 17:25:42 -7.505616 0.6594 BFGS: 12 17:25:42 -7.592885 0.6277 BFGS: 13 17:25:42 -7.674844 0.5914 BFGS: 14 17:25:42 -7.750987 0.5517 BFGS: 15 17:25:42 -7.820821 0.5085 BFGS: 16 17:25:42 -7.883839 0.4618 BFGS: 17 17:25:42 -7.939526 0.4113 BFGS: 18 17:25:43 -7.987358 0.3571 BFGS: 19 17:25:43 -8.026808 0.2989 BFGS: 20 17:25:43 -8.057352 0.2367 BFGS: 21 17:25:43 -8.078483 0.1705 BFGS: 22 17:25:43 -8.089759 0.1002 BFGS: 23 17:25:43 -8.091717 0.0532 BFGS: 24 17:25:43 -8.091806 0.0540 BFGS: 25 17:25:43 -8.094221 0.0550 BFGS: 26 17:25:43 -8.095918 0.0403 BFGS: 27 17:25:43 -8.097164 0.0552 BFGS: 28 17:25:43 -8.097685 0.0541 BFGS: 29 17:25:43 -8.098260 0.0434 BFGS: 30 17:25:43 -8.098915 0.0332 BFGS: 31 17:25:43 -8.099485 0.0265 BFGS: 32 17:25:43 -8.099700 0.0165 BFGS: 33 17:25:44 -8.099751 0.0163 BFGS: 34 17:25:44 -8.099792 0.0159 BFGS: 35 17:25:44 -8.099896 0.0146 BFGS: 36 17:25:44 -8.100093 0.0174 BFGS: 37 17:25:44 -8.100385 0.0164 BFGS: 38 17:25:44 -8.100600 0.0090 BFGS: 39 17:25:44 -8.100664 0.0023 BFGS: 40 17:25:44 -8.100671 0.0003 BFGS: 41 17:25:44 -8.100671 0.0000 BFGS: 42 17:25:44 -8.100671 0.0000 BFGS: 43 17:25:44 -8.100671 0.0000 BFGS: 44 17:25:44 -8.100671 0.0000 Minimization converged after 44 steps. Maximum force component: 6.752277718487793e-09 eV/Angstrom Maximum stress component: 9.063968155044041e-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 2.34802536e-62] [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([[8.349185966903736, 1.21703337637879e-17, -1.3201285766156907e-37], [-4.174592983451868, 7.230607148259184, 5.385853726203573e-37], [2.310271120590727e-36, 3.9481092281496775e-36, 13.251592979003425]]) forces = [[ 3.85918734e-32 -2.22810285e-32 1.14991616e-09] [-1.28639578e-32 7.42700951e-33 1.14991616e-09] [-1.28639578e-32 2.22810285e-32 -1.14991616e-09] [ 1.71519437e-32 -1.48540190e-32 -1.14991616e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.37565541e-25 -6.75227772e-09 2.72230824e-32] [ 5.84764404e-09 3.37613886e-09 1.36115412e-32] [-5.84764404e-09 3.37613886e-09 -2.72230824e-32] [-1.00085114e-24 6.75227772e-09 4.41316228e-46] [-5.84764404e-09 -3.37613886e-09 -1.28198298e-46] [ 5.84764404e-09 -3.37613886e-09 -3.13117930e-46]] stress = [3.34183826e-11 3.34183826e-11 9.06396816e-11 5.36001942e-36 9.28382597e-36 1.18958283e-26] 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