element(s): ['H', 'V'] AFLOW prototype label: AB2_mC6_12_a_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4855', '0.6551555', '1.5098428', '138.2364', '0.99357027', '0.26479143'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.99357027 0. 0.26479143]] spacegroup = 12 cell = [[4.4855, 0, 0], [0, 2.9387, 0], [-5.051528400303, 0, 4.5108161768057]] ========================================= Step Time Energy fmax BFGS: 0 16:24:20 -79.678474 89.506003 BFGS: 1 16:24:20 -97.185195 61.111304 BFGS: 2 16:24:21 -102.309686 50.287838 BFGS: 3 16:24:21 -106.627007 42.247180 BFGS: 4 16:24:22 -110.881357 34.945570 BFGS: 5 16:24:22 -113.861351 28.991893 BFGS: 6 16:24:23 -116.438875 23.791204 BFGS: 7 16:24:23 -118.399956 19.437814 BFGS: 8 16:24:24 -119.949138 15.814768 BFGS: 9 16:24:24 -121.147506 12.904874 BFGS: 10 16:24:25 -122.085757 10.585068 BFGS: 11 16:24:25 -122.840894 8.736143 BFGS: 12 16:24:26 -123.465348 7.210585 BFGS: 13 16:24:26 -123.989100 5.874365 BFGS: 14 16:24:27 -124.427881 4.692875 BFGS: 15 16:24:27 -124.789426 3.600610 BFGS: 16 16:24:28 -125.076020 2.605979 BFGS: 17 16:24:28 -125.288102 2.086892 BFGS: 18 16:24:29 -125.425652 2.006040 BFGS: 19 16:24:29 -125.489859 1.662772 BFGS: 20 16:24:30 -125.502399 1.368104 BFGS: 21 16:24:30 -125.521848 1.141897 BFGS: 22 16:24:31 -125.540521 0.806805 BFGS: 23 16:24:31 -125.547197 0.356802 BFGS: 24 16:24:32 -125.548570 0.217781 BFGS: 25 16:24:32 -125.549129 0.119755 BFGS: 26 16:24:33 -125.549561 0.052602 BFGS: 27 16:24:33 -125.549679 0.011258 BFGS: 28 16:24:33 -125.549684 0.001593 BFGS: 29 16:24:34 -125.549684 0.000360 BFGS: 30 16:24:34 -125.549684 0.000125 BFGS: 31 16:24:35 -125.549684 0.000018 BFGS: 32 16:24:35 -125.549684 0.000002 BFGS: 33 16:24:36 -125.549684 0.000000 BFGS: 34 16:24:36 -125.549684 0.000000 BFGS: 35 16:24:37 -125.549684 0.000000 Minimization converged after 35 steps. Maximum force component: 6.847449687152245e-09 eV/Angstrom Maximum stress component: 3.554288608416937e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'V', 'V', 'V', 'V'] basis = [[0. 0. 0. ] [0.5 0.5 1. ] [0.91207369 0. 0.24540702] [0.08792631 0. 0.75459298] [0.41207369 0.5 0.24540702] [0.58792631 0.5 0.75459298]] cellpar = Cell([[5.047630690882329, -1.043697726003234e-18, 0.32821884159022996], [-1.0257654369630748e-18, 2.9204054055991207, -3.749143436774392e-18], [-5.357896347584192, -4.5069003214378875e-18, 4.4433123819570275]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.22038960e-09 -7.86424496e-27 6.84744969e-09] [ 1.22038960e-09 7.86438895e-27 -6.84744969e-09] [-1.22038960e-09 -7.86424496e-27 6.84744969e-09] [ 1.22038960e-09 7.86453294e-27 -6.84744969e-09]] stress = [-4.92066039e-11 -2.12382194e-10 -3.55428861e-10 2.31791154e-29 -4.31335573e-11 2.37424432e-30] energy per atom = -20.924947378038194 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_mC6_12_a_i, while relaxed is AB2_hP3_164_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.