element(s): ['Br'] AFLOW prototype label: A_oI2_71_a Parameter names: ['a', 'b/a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1935', '0.49988184', '0.35811496'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br'] representative atom coordinates = [[0 0 0]] spacegroup = 71 cell = [[7.1935, 0, 0], [0, 2.5761, 0], [0, 0, 3.5959]] ========================================= Step Time Energy fmax BFGS: 0 14:05:58 16.352907 48.323070 BFGS: 1 14:05:58 13.989936 42.265737 BFGS: 2 14:05:58 11.820203 36.921208 BFGS: 3 14:05:58 9.891230 32.249219 BFGS: 4 14:05:58 8.197759 28.191316 BFGS: 5 14:05:58 6.716523 24.693381 BFGS: 6 14:05:58 5.420153 21.635891 BFGS: 7 14:05:59 4.291954 18.974344 BFGS: 8 14:05:59 3.309234 16.634262 BFGS: 9 14:05:59 2.454003 14.556376 BFGS: 10 14:05:59 1.711559 12.697814 BFGS: 11 14:05:59 1.069430 11.029898 BFGS: 12 14:05:59 0.516618 9.533964 BFGS: 13 14:05:59 0.043114 8.196994 BFGS: 14 14:05:59 -0.360650 7.014571 BFGS: 15 14:05:59 -0.702806 5.959388 BFGS: 16 14:05:59 -0.992223 5.052830 BFGS: 17 14:05:59 -1.235033 4.236755 BFGS: 18 14:05:59 -1.437607 3.531138 BFGS: 19 14:06:00 -1.605976 2.923715 BFGS: 20 14:06:00 -1.745408 2.403298 BFGS: 21 14:06:00 -1.860481 1.959622 BFGS: 22 14:06:00 -1.955152 1.583241 BFGS: 23 14:06:00 -2.032810 1.265443 BFGS: 24 14:06:00 -2.096324 0.998210 BFGS: 25 14:06:00 -2.148092 0.774204 BFGS: 26 14:06:00 -2.190085 0.586784 BFGS: 27 14:06:00 -2.223899 0.430035 BFGS: 28 14:06:00 -2.250801 0.398169 BFGS: 29 14:06:00 -2.271788 0.379526 BFGS: 30 14:06:00 -2.287635 0.353451 BFGS: 31 14:06:00 -2.298952 0.318772 BFGS: 32 14:06:01 -2.306233 0.272516 BFGS: 33 14:06:01 -2.310173 0.228116 BFGS: 34 14:06:01 -2.311690 0.182972 BFGS: 35 14:06:01 -2.313424 0.117145 BFGS: 36 14:06:01 -2.315162 0.065236 BFGS: 37 14:06:01 -2.315792 0.073073 BFGS: 38 14:06:01 -2.316047 0.076735 BFGS: 39 14:06:01 -2.316214 0.070654 BFGS: 40 14:06:01 -2.316423 0.056181 BFGS: 41 14:06:01 -2.316739 0.027577 BFGS: 42 14:06:01 -2.316943 0.009699 BFGS: 43 14:06:01 -2.316992 0.003994 BFGS: 44 14:06:01 -2.316996 0.000727 BFGS: 45 14:06:01 -2.316996 0.000077 BFGS: 46 14:06:01 -2.316996 0.000003 BFGS: 47 14:06:01 -2.316996 0.000000 BFGS: 48 14:06:02 -2.316996 0.000000 BFGS: 49 14:06:02 -2.316996 0.000000 Minimization converged after 49 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.540917226963772e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[6.625621975838723, 0.0, 0.0], [0.0, 4.685022227991355, 1.797226783778424e-32], [0.0, -9.223844538495762e-32, 4.6850222293825885]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.39771519e-11 -5.54091723e-11 -1.26643985e-11 7.01951580e-35 0.00000000e+00 0.00000000e+00] energy per atom = -1.1584979756231402 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oI2_71_a, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.