element(s): ['Na'] AFLOW prototype label: A_oP8_62_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0209', '0.70389836', '1.0667293', '0.90164155', '0.37575238', '0.90703605', '0.87397309'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0.90164155 0.25 0.37575238] [0.90703605 0.25 0.87397309]] spacegroup = 62 cell = [[7.0209, 0, 0], [0, 4.942, 0], [0, 0, 7.4894]] ========================================= Step Time Energy fmax BFGS: 0 17:05:24 -36.676713 5.6862 BFGS: 1 17:05:24 -37.266112 5.6568 BFGS: 2 17:05:24 -37.835963 5.6205 BFGS: 3 17:05:24 -38.387805 5.5684 BFGS: 4 17:05:24 -38.922502 5.5065 BFGS: 5 17:05:24 -39.441509 5.4314 BFGS: 6 17:05:24 -39.946859 5.3401 BFGS: 7 17:05:24 -40.439769 5.2425 BFGS: 8 17:05:24 -40.921423 5.1226 BFGS: 9 17:05:24 -41.393970 4.9934 BFGS: 10 17:05:24 -41.858118 4.8385 BFGS: 11 17:05:24 -42.315237 4.6630 BFGS: 12 17:05:24 -42.766831 4.4935 BFGS: 13 17:05:24 -43.214012 4.4378 BFGS: 14 17:05:24 -43.644560 4.3624 BFGS: 15 17:05:24 -44.058408 4.2793 BFGS: 16 17:05:24 -44.455226 4.1872 BFGS: 17 17:05:24 -44.835061 4.0971 BFGS: 18 17:05:24 -45.197401 3.9909 BFGS: 19 17:05:24 -45.542307 3.8638 BFGS: 20 17:05:24 -45.869312 3.7194 BFGS: 21 17:05:24 -46.178622 3.9624 BFGS: 22 17:05:24 -46.470563 4.1769 BFGS: 23 17:05:24 -46.745148 4.3601 BFGS: 24 17:05:24 -47.002467 4.5094 BFGS: 25 17:05:24 -47.242605 4.6216 BFGS: 26 17:05:24 -47.465892 4.6928 BFGS: 27 17:05:24 -47.672858 4.7184 BFGS: 28 17:05:24 -47.863643 4.6924 BFGS: 29 17:05:24 -48.039129 4.6058 BFGS: 30 17:05:24 -48.200175 4.4466 BFGS: 31 17:05:24 -48.348256 4.2012 BFGS: 32 17:05:24 -48.487038 3.8379 BFGS: 33 17:05:24 -48.621337 3.3119 BFGS: 34 17:05:24 -48.737780 2.6940 BFGS: 35 17:05:24 -48.847590 2.1837 BFGS: 36 17:05:24 -48.952165 1.6565 BFGS: 37 17:05:24 -49.037999 0.9068 BFGS: 38 17:05:24 -49.071556 0.2454 BFGS: 39 17:05:24 -49.075078 0.0868 BFGS: 40 17:05:24 -49.076819 0.0697 BFGS: 41 17:05:24 -49.077637 0.0811 BFGS: 42 17:05:24 -49.078380 0.0837 BFGS: 43 17:05:24 -49.078846 0.0758 BFGS: 44 17:05:24 -49.079085 0.0531 BFGS: 45 17:05:24 -49.079226 0.0512 BFGS: 46 17:05:24 -49.079359 0.0360 BFGS: 47 17:05:24 -49.079429 0.0123 BFGS: 48 17:05:24 -49.079444 0.0044 BFGS: 49 17:05:24 -49.079445 0.0005 BFGS: 50 17:05:24 -49.079445 0.0003 BFGS: 51 17:05:24 -49.079445 0.0002 BFGS: 52 17:05:24 -49.079445 0.0001 BFGS: 53 17:05:24 -49.079445 0.0000 BFGS: 54 17:05:25 -49.079445 0.0000 BFGS: 55 17:05:25 -49.079445 0.0000 BFGS: 56 17:05:25 -49.079445 0.0000 BFGS: 57 17:05:25 -49.079445 0.0000 BFGS: 58 17:05:25 -49.079445 0.0000 BFGS: 59 17:05:25 -49.079445 0.0000 BFGS: 60 17:05:25 -49.079445 0.0000 BFGS: 61 17:05:25 -49.079445 0.0000 BFGS: 62 17:05:25 -49.079445 0.0000 BFGS: 63 17:05:25 -49.079445 0.0000 BFGS: 64 17:05:25 -49.079445 0.0000 BFGS: 65 17:05:25 -49.079445 0.0000 BFGS: 66 17:05:25 -49.079445 0.0000 BFGS: 67 17:05:25 -49.079445 0.0000 Minimization converged after 67 steps. Maximum force component: 9.253398327192519e-09 eV/Angstrom Maximum stress component: 6.469196094455302e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[0.91666667 0.25 0.375 ] [0.58333333 0.75 0.875 ] [0.08333333 0.75 0.625 ] [0.41666667 0.25 0.125 ] [0.91666667 0.25 0.875 ] [0.58333333 0.75 0.375 ] [0.08333333 0.75 0.125 ] [0.41666667 0.25 0.625 ]] cellpar = Cell([[5.592628584116914, 2.9171166453502964e-35, 0.0], [-6.089118551958142e-36, 5.272885977138909, 0.0], [0.0, 0.0, 6.457811236896477]]) forces = [[-1.70170067e-09 -5.19946701e-31 4.32737587e-09] [ 1.70170067e-09 5.19946701e-31 4.32737587e-09] [ 1.70170067e-09 5.19946701e-31 -4.32737587e-09] [-1.70170067e-09 -1.55984010e-30 -4.32737587e-09] [ 1.14315167e-09 5.19946701e-31 9.25339833e-09] [-1.14315167e-09 -5.19946701e-31 9.25339833e-09] [-1.14315167e-09 -5.19946701e-31 -9.25339833e-09] [ 1.14315167e-09 5.19946701e-31 -9.25339833e-09]] stress = [6.46919609e-11 5.36247466e-11 2.79136347e-12 0.00000000e+00 0.00000000e+00 1.67192231e-33] energy per atom = -6.134930613075415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP8_62_2c, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.