element(s): ['Cd', 'Se'] AFLOW prototype label: AB2_cP12_205_a_c Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7272', '0.39716909'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Se'] representative atom coordinates = [[0. 0. 0. ] [0.39716909 0.39716909 0.39716909]] spacegroup = 205 cell = [[6.7272, 0, 0], [0, 6.7272, 0], [0, 0, 6.7272]] ========================================= Step Time Energy fmax BFGS: 0 11:56:40 -39.766476 3.839642 BFGS: 1 11:56:40 -40.488047 4.201149 BFGS: 2 11:56:40 -41.150756 4.400187 BFGS: 3 11:56:40 -41.813793 4.578781 BFGS: 4 11:56:40 -42.483950 4.737697 BFGS: 5 11:56:40 -43.165943 4.881033 BFGS: 6 11:56:40 -43.862349 5.012360 BFGS: 7 11:56:40 -44.574404 5.134302 BFGS: 8 11:56:40 -45.302579 5.248686 BFGS: 9 11:56:40 -46.046934 5.357066 BFGS: 10 11:56:40 -46.807251 5.459639 BFGS: 11 11:56:40 -47.583824 5.585055 BFGS: 12 11:56:40 -48.379099 5.677958 BFGS: 13 11:56:40 -49.189375 5.771696 BFGS: 14 11:56:40 -50.014223 5.855679 BFGS: 15 11:56:40 -50.853600 5.950689 BFGS: 16 11:56:40 -51.706882 6.024895 BFGS: 17 11:56:40 -52.572975 6.108088 BFGS: 18 11:56:40 -53.451600 6.171514 BFGS: 19 11:56:40 -54.340301 6.228463 BFGS: 20 11:56:40 -55.239554 6.292963 BFGS: 21 11:56:40 -56.147549 6.335338 BFGS: 22 11:56:40 -57.062075 6.368936 BFGS: 23 11:56:40 -57.981646 6.392782 BFGS: 24 11:56:40 -58.904700 6.408909 BFGS: 25 11:56:40 -59.833074 6.443189 BFGS: 26 11:56:40 -60.762876 6.431546 BFGS: 27 11:56:40 -61.690114 6.405010 BFGS: 28 11:56:40 -62.612387 6.361718 BFGS: 29 11:56:40 -63.527021 6.299766 BFGS: 30 11:56:40 -64.431032 6.216743 BFGS: 31 11:56:40 -65.321092 6.110378 BFGS: 32 11:56:41 -66.193527 5.978082 BFGS: 33 11:56:41 -67.044276 5.817036 BFGS: 34 11:56:41 -67.870186 5.639826 BFGS: 35 11:56:41 -68.666331 5.420480 BFGS: 36 11:56:41 -69.426881 5.154389 BFGS: 37 11:56:41 -70.145095 4.845464 BFGS: 38 11:56:41 -70.814457 4.489300 BFGS: 39 11:56:41 -71.427837 4.081053 BFGS: 40 11:56:41 -71.979069 3.631566 BFGS: 41 11:56:41 -72.458773 3.103244 BFGS: 42 11:56:41 -72.858144 2.521097 BFGS: 43 11:56:41 -73.170532 1.878920 BFGS: 44 11:56:41 -73.381815 1.119429 BFGS: 45 11:56:41 -73.479596 0.475343 BFGS: 46 11:56:41 -73.488526 0.363396 BFGS: 47 11:56:41 -73.493781 0.231636 BFGS: 48 11:56:41 -73.498438 0.064764 BFGS: 49 11:56:41 -73.498825 0.017564 BFGS: 50 11:56:41 -73.498849 0.000493 BFGS: 51 11:56:41 -73.498849 0.000015 BFGS: 52 11:56:41 -73.498849 0.000000 BFGS: 53 11:56:41 -73.498849 0.000000 Minimization converged after 53 steps. Maximum force component: 1.8046667261531594e-10 eV/Angstrom Maximum stress component: 7.380492322801717e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 3.05879635e-53 5.00000000e-01] [4.89407416e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.73537989e-01 3.73537989e-01 3.73537989e-01] [1.26462011e-01 6.26462011e-01 8.73537989e-01] [6.26462011e-01 8.73537989e-01 1.26462011e-01] [8.73537989e-01 1.26462011e-01 6.26462011e-01] [6.26462011e-01 6.26462011e-01 6.26462011e-01] [8.73537989e-01 3.73537989e-01 1.26462011e-01] [3.73537989e-01 1.26462011e-01 8.73537989e-01] [1.26462011e-01 8.73537989e-01 3.73537989e-01]] cellpar = Cell([[5.461226421084607, -2.737467367946478e-36, 0.0], [-1.5218054367193413e-35, 5.461226421084607, 0.0], [0.0, 0.0, 5.461226421084607]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.80466673e-10 1.80466673e-10 1.80466673e-10] [-1.80466673e-10 -1.80466673e-10 1.80466673e-10] [-1.80466673e-10 1.80466673e-10 -1.80466673e-10] [ 1.80466673e-10 -1.80466673e-10 -1.80466673e-10] [-1.80466673e-10 -1.80466673e-10 -1.80466673e-10] [ 1.80466673e-10 1.80466673e-10 -1.80466673e-10] [ 1.80466673e-10 -1.80466673e-10 1.80466673e-10] [-1.80466673e-10 1.80466673e-10 1.80466673e-10]] stress = [ 7.38049232e-11 7.38049232e-11 7.38049232e-11 0.00000000e+00 0.00000000e+00 -8.81655282e-33] energy per atom = -6.124904067376483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0