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 09:46:20 -36.676713 5.686193 BFGS: 1 09:46:20 -37.266112 5.656818 BFGS: 2 09:46:20 -37.835963 5.620496 BFGS: 3 09:46:20 -38.387805 5.568434 BFGS: 4 09:46:20 -38.922502 5.506453 BFGS: 5 09:46:20 -39.441509 5.431439 BFGS: 6 09:46:20 -39.946859 5.340119 BFGS: 7 09:46:20 -40.439769 5.242526 BFGS: 8 09:46:20 -40.921423 5.122558 BFGS: 9 09:46:20 -41.393970 4.993415 BFGS: 10 09:46:20 -41.858118 4.838472 BFGS: 11 09:46:20 -42.315237 4.663018 BFGS: 12 09:46:20 -42.766831 4.493471 BFGS: 13 09:46:20 -43.214012 4.437830 BFGS: 14 09:46:20 -43.644560 4.362376 BFGS: 15 09:46:20 -44.058408 4.279306 BFGS: 16 09:46:20 -44.455226 4.187244 BFGS: 17 09:46:20 -44.835061 4.097131 BFGS: 18 09:46:20 -45.197401 3.990853 BFGS: 19 09:46:20 -45.542307 3.863850 BFGS: 20 09:46:20 -45.869312 3.719370 BFGS: 21 09:46:20 -46.178622 3.962429 BFGS: 22 09:46:20 -46.470563 4.176947 BFGS: 23 09:46:20 -46.745148 4.360085 BFGS: 24 09:46:20 -47.002467 4.509370 BFGS: 25 09:46:20 -47.242605 4.621559 BFGS: 26 09:46:20 -47.465892 4.692844 BFGS: 27 09:46:20 -47.672858 4.718361 BFGS: 28 09:46:20 -47.863643 4.692443 BFGS: 29 09:46:20 -48.039129 4.605789 BFGS: 30 09:46:21 -48.200175 4.446604 BFGS: 31 09:46:21 -48.348256 4.201208 BFGS: 32 09:46:21 -48.487038 3.837938 BFGS: 33 09:46:21 -48.621337 3.311917 BFGS: 34 09:46:21 -48.737780 2.694013 BFGS: 35 09:46:21 -48.847590 2.183669 BFGS: 36 09:46:21 -48.952165 1.656531 BFGS: 37 09:46:21 -49.037999 0.906783 BFGS: 38 09:46:21 -49.071556 0.245427 BFGS: 39 09:46:21 -49.075078 0.086785 BFGS: 40 09:46:21 -49.076819 0.069733 BFGS: 41 09:46:21 -49.077637 0.081085 BFGS: 42 09:46:21 -49.078380 0.083664 BFGS: 43 09:46:21 -49.078846 0.075773 BFGS: 44 09:46:21 -49.079085 0.053130 BFGS: 45 09:46:21 -49.079226 0.051174 BFGS: 46 09:46:21 -49.079359 0.036002 BFGS: 47 09:46:21 -49.079429 0.012289 BFGS: 48 09:46:21 -49.079444 0.004399 BFGS: 49 09:46:21 -49.079445 0.000504 BFGS: 50 09:46:21 -49.079445 0.000329 BFGS: 51 09:46:21 -49.079445 0.000205 BFGS: 52 09:46:21 -49.079445 0.000134 BFGS: 53 09:46:21 -49.079445 0.000034 BFGS: 54 09:46:21 -49.079445 0.000006 BFGS: 55 09:46:21 -49.079445 0.000003 BFGS: 56 09:46:21 -49.079445 0.000001 BFGS: 57 09:46:21 -49.079445 0.000001 BFGS: 58 09:46:21 -49.079445 0.000000 BFGS: 59 09:46:21 -49.079445 0.000000 BFGS: 60 09:46:21 -49.079445 0.000000 BFGS: 61 09:46:21 -49.079445 0.000000 BFGS: 62 09:46:21 -49.079445 0.000000 BFGS: 63 09:46:21 -49.079445 0.000000 BFGS: 64 09:46:21 -49.079445 0.000000 BFGS: 65 09:46:21 -49.079445 0.000000 BFGS: 66 09:46:21 -49.079445 0.000000 BFGS: 67 09:46:21 -49.079445 0.000000 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.