element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A4B3C_oC16_38_abc_ac_b Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1731', '0.42691018', '1.287061', '0.82905646', '0.091980221', '0.93111533', '0.54005215', '0.71964527', '0.60580147', '0.26992351', '0.32155645'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Li'] representative atom coordinates = [[0. 0. 0.82905646] [0.5 0. 0.93111533] [0.71964527 0. 0.60580147] [0. 0. 0.09198022] [0.26992351 0. 0.32155645] [0.5 0. 0.54005215]] spacegroup = 38 cell = [[10.1731, 0, 0], [0, 4.343, 0], [0, 0, 13.0934]] ========================================= Step Time Energy fmax BFGS: 0 13:06:11 -44.804792 1.770908 BFGS: 1 13:06:11 -45.079376 1.591164 BFGS: 2 13:06:11 -45.455052 1.531465 BFGS: 3 13:06:11 -45.685787 1.444842 BFGS: 4 13:06:12 -45.836519 1.348888 BFGS: 5 13:06:12 -45.944427 1.246087 BFGS: 6 13:06:12 -46.032966 1.138068 BFGS: 7 13:06:12 -46.114231 1.024415 BFGS: 8 13:06:13 -46.193026 0.905487 BFGS: 9 13:06:13 -46.269541 0.838566 BFGS: 10 13:06:13 -46.341430 0.735471 BFGS: 11 13:06:13 -46.404390 0.572640 BFGS: 12 13:06:13 -46.454470 0.542008 BFGS: 13 13:06:14 -46.488569 0.633530 BFGS: 14 13:06:14 -46.507943 0.652492 BFGS: 15 13:06:14 -46.527159 0.592527 BFGS: 16 13:06:15 -46.557592 0.430836 BFGS: 17 13:06:15 -46.580789 0.343873 BFGS: 18 13:06:15 -46.598454 0.223636 BFGS: 19 13:06:16 -46.608103 0.183336 BFGS: 20 13:06:16 -46.616923 0.149939 BFGS: 21 13:06:16 -46.621346 0.122473 BFGS: 22 13:06:16 -46.625340 0.097012 BFGS: 23 13:06:16 -46.627343 0.084705 BFGS: 24 13:06:17 -46.628921 0.088182 BFGS: 25 13:06:17 -46.630242 0.096379 BFGS: 26 13:06:17 -46.631660 0.092450 BFGS: 27 13:06:18 -46.632956 0.087367 BFGS: 28 13:06:18 -46.634017 0.076347 BFGS: 29 13:06:18 -46.634947 0.080015 BFGS: 30 13:06:19 -46.635898 0.071808 BFGS: 31 13:06:19 -46.636662 0.041708 BFGS: 32 13:06:19 -46.637006 0.023364 BFGS: 33 13:06:20 -46.637089 0.015507 BFGS: 34 13:06:20 -46.637113 0.016127 BFGS: 35 13:06:20 -46.637137 0.014687 BFGS: 36 13:06:21 -46.637170 0.012158 BFGS: 37 13:06:21 -46.637208 0.015876 BFGS: 38 13:06:21 -46.637239 0.012692 BFGS: 39 13:06:22 -46.637253 0.005490 BFGS: 40 13:06:22 -46.637256 0.001633 BFGS: 41 13:06:22 -46.637256 0.000771 BFGS: 42 13:06:22 -46.637256 0.000639 BFGS: 43 13:06:23 -46.637256 0.000756 BFGS: 44 13:06:23 -46.637257 0.000683 BFGS: 45 13:06:23 -46.637257 0.000699 BFGS: 46 13:06:24 -46.637257 0.000495 BFGS: 47 13:06:24 -46.637257 0.000216 BFGS: 48 13:06:24 -46.637257 0.000069 BFGS: 49 13:06:24 -46.637257 0.000023 BFGS: 50 13:06:24 -46.637257 0.000007 BFGS: 51 13:06:24 -46.637257 0.000001 BFGS: 52 13:06:25 -46.637257 0.000000 BFGS: 53 13:06:25 -46.637257 0.000000 BFGS: 54 13:06:25 -46.637257 0.000000 Minimization converged after 54 steps. Maximum force component: 8.230738812731177e-09 eV/Angstrom Maximum stress component: 3.092700305687933e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li'] basis = [[0. 0. 0.82140413] [0. 0.5 0.32140413] [0.5 0. 0.92681487] [0.5 0.5 0.42681487] [0.73101264 0. 0.60474596] [0.26898736 0. 0.60474596] [0.73101264 0.5 0.10474596] [0.26898736 0.5 0.10474596] [0. 0. 0.09114804] [0. 0.5 0.59114804] [0.2676603 0. 0.32512387] [0.7323397 0. 0.32512387] [0.2676603 0.5 0.82512387] [0.7323397 0.5 0.82512387] [0.5 0. 0.5478133 ] [0.5 0.5 0.0478133 ]] cellpar = Cell([10.187980731464208, 4.151446056880297, 12.44291363201419]) forces = [[ 0.00000000e+00 0.00000000e+00 4.47645221e-09] [ 0.00000000e+00 0.00000000e+00 4.47645221e-09] [ 0.00000000e+00 0.00000000e+00 -1.55179712e-09] [ 0.00000000e+00 0.00000000e+00 -1.55179712e-09] [ 5.67274414e-09 0.00000000e+00 -6.78339926e-09] [-5.67274414e-09 0.00000000e+00 -6.78339926e-09] [ 5.67274414e-09 0.00000000e+00 -6.78339926e-09] [-5.67274414e-09 0.00000000e+00 -6.78339926e-09] [ 0.00000000e+00 0.00000000e+00 -1.48827375e-09] [ 0.00000000e+00 0.00000000e+00 -1.48827375e-09] [ 2.69263587e-09 0.00000000e+00 8.23073881e-09] [-2.69263587e-09 0.00000000e+00 8.23073881e-09] [ 2.69263587e-09 0.00000000e+00 8.23073881e-09] [-2.69263587e-09 0.00000000e+00 8.23073881e-09] [ 0.00000000e+00 0.00000000e+00 -4.33106009e-09] [ 0.00000000e+00 0.00000000e+00 -4.33106009e-09]] stress = [ 3.09270031e-11 -1.32859719e-11 -1.99325457e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.9148285533080065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0