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 16:42:24 -44.804792 1.770908 BFGS: 1 16:42:25 -45.079376 1.591164 BFGS: 2 16:42:25 -45.455052 1.531465 BFGS: 3 16:42:26 -45.685787 1.444842 BFGS: 4 16:42:26 -45.836519 1.348888 BFGS: 5 16:42:27 -45.944427 1.246087 BFGS: 6 16:42:27 -46.032966 1.138068 BFGS: 7 16:42:28 -46.114231 1.024415 BFGS: 8 16:42:28 -46.193026 0.905487 BFGS: 9 16:42:29 -46.269541 0.838566 BFGS: 10 16:42:29 -46.341430 0.735471 BFGS: 11 16:42:30 -46.404390 0.572640 BFGS: 12 16:42:31 -46.454470 0.542008 BFGS: 13 16:42:31 -46.488569 0.633530 BFGS: 14 16:42:31 -46.507943 0.652492 BFGS: 15 16:42:32 -46.527159 0.592527 BFGS: 16 16:42:32 -46.557592 0.430836 BFGS: 17 16:42:33 -46.580789 0.343873 BFGS: 18 16:42:34 -46.598454 0.223636 BFGS: 19 16:42:34 -46.608103 0.183336 BFGS: 20 16:42:35 -46.616923 0.149939 BFGS: 21 16:42:36 -46.621346 0.122473 BFGS: 22 16:42:36 -46.625340 0.097012 BFGS: 23 16:42:37 -46.627343 0.084705 BFGS: 24 16:42:38 -46.628921 0.088182 BFGS: 25 16:42:38 -46.630242 0.096379 BFGS: 26 16:42:39 -46.631660 0.092450 BFGS: 27 16:42:40 -46.632956 0.087367 BFGS: 28 16:42:40 -46.634017 0.076347 BFGS: 29 16:42:41 -46.634947 0.080015 BFGS: 30 16:42:42 -46.635898 0.071808 BFGS: 31 16:42:42 -46.636662 0.041708 BFGS: 32 16:42:43 -46.637006 0.023364 BFGS: 33 16:42:44 -46.637089 0.015507 BFGS: 34 16:42:44 -46.637113 0.016127 BFGS: 35 16:42:45 -46.637137 0.014687 BFGS: 36 16:42:46 -46.637170 0.012158 BFGS: 37 16:42:47 -46.637208 0.015876 BFGS: 38 16:42:48 -46.637239 0.012692 BFGS: 39 16:42:49 -46.637253 0.005490 BFGS: 40 16:42:50 -46.637256 0.001633 BFGS: 41 16:42:51 -46.637256 0.000771 BFGS: 42 16:42:52 -46.637256 0.000639 BFGS: 43 16:42:52 -46.637256 0.000756 BFGS: 44 16:42:53 -46.637257 0.000683 BFGS: 45 16:42:54 -46.637257 0.000699 BFGS: 46 16:42:55 -46.637257 0.000495 BFGS: 47 16:42:55 -46.637257 0.000216 BFGS: 48 16:42:56 -46.637257 0.000069 BFGS: 49 16:42:56 -46.637257 0.000023 BFGS: 50 16:42:57 -46.637257 0.000007 BFGS: 51 16:42:58 -46.637257 0.000001 BFGS: 52 16:42:59 -46.637257 0.000000 BFGS: 53 16:43:00 -46.637257 0.000000 BFGS: 54 16:43:00 -46.637257 0.000000 Minimization converged after 54 steps. Maximum force component: 8.230740115508506e-09 eV/Angstrom Maximum stress component: 3.092703822502146e-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 = [[0.00000000e+00 0.00000000e+00 8.21404133e-01] [0.00000000e+00 5.00000000e-01 3.21404133e-01] [5.00000000e-01 0.00000000e+00 9.26814875e-01] [5.00000000e-01 5.00000000e-01 4.26814875e-01] [7.31012641e-01 5.25448271e-36 6.04745960e-01] [2.68987359e-01 0.00000000e+00 6.04745960e-01] [7.31012641e-01 5.00000000e-01 1.04745960e-01] [2.68987359e-01 5.00000000e-01 1.04745960e-01] [0.00000000e+00 0.00000000e+00 9.11480392e-02] [0.00000000e+00 5.00000000e-01 5.91148039e-01] [2.67660301e-01 0.00000000e+00 3.25123866e-01] [7.32339699e-01 1.31930946e-36 3.25123866e-01] [2.67660301e-01 5.00000000e-01 8.25123866e-01] [7.32339699e-01 5.00000000e-01 8.25123866e-01] [5.00000000e-01 0.00000000e+00 5.47813302e-01] [5.00000000e-01 5.00000000e-01 4.78133021e-02]] cellpar = Cell([10.187980731464208, 4.151446056880297, 12.44291363201419]) forces = [[ 0.00000000e+00 0.00000000e+00 4.47642939e-09] [ 0.00000000e+00 0.00000000e+00 4.47642939e-09] [ 0.00000000e+00 0.00000000e+00 -1.55180338e-09] [ 0.00000000e+00 0.00000000e+00 -1.55180338e-09] [ 5.67274670e-09 0.00000000e+00 -6.78339667e-09] [-5.67274670e-09 0.00000000e+00 -6.78339667e-09] [ 5.67274670e-09 0.00000000e+00 -6.78339667e-09] [-5.67274670e-09 0.00000000e+00 -6.78339667e-09] [ 0.00000000e+00 0.00000000e+00 -1.48825328e-09] [ 0.00000000e+00 0.00000000e+00 -1.48825328e-09] [ 2.69263893e-09 0.00000000e+00 8.23074012e-09] [-2.69263893e-09 0.00000000e+00 8.23074012e-09] [ 2.69263893e-09 0.00000000e+00 8.23074012e-09] [-2.69263893e-09 0.00000000e+00 8.23074012e-09] [ 0.00000000e+00 0.00000000e+00 -4.33105948e-09] [ 0.00000000e+00 0.00000000e+00 -4.33105948e-09]] stress = [ 3.09270382e-11 -1.32859622e-11 -1.99327670e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.9148285533080074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0