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 16:17:07 -36.676713 5.686193 BFGS: 1 16:17:07 -37.266112 5.656818 BFGS: 2 16:17:07 -37.835963 5.620496 BFGS: 3 16:17:07 -38.387805 5.568434 BFGS: 4 16:17:07 -38.922502 5.506453 BFGS: 5 16:17:07 -39.441509 5.431439 BFGS: 6 16:17:07 -39.946859 5.340119 BFGS: 7 16:17:07 -40.439769 5.242526 BFGS: 8 16:17:07 -40.921423 5.122558 BFGS: 9 16:17:07 -41.393970 4.993415 BFGS: 10 16:17:07 -41.858118 4.838472 BFGS: 11 16:17:07 -42.315237 4.663018 BFGS: 12 16:17:07 -42.766831 4.493471 BFGS: 13 16:17:07 -43.214012 4.437830 BFGS: 14 16:17:07 -43.644560 4.362376 BFGS: 15 16:17:07 -44.058408 4.279306 BFGS: 16 16:17:07 -44.455226 4.187244 BFGS: 17 16:17:07 -44.835061 4.097131 BFGS: 18 16:17:07 -45.197401 3.990853 BFGS: 19 16:17:07 -45.542307 3.863850 BFGS: 20 16:17:07 -45.869312 3.719370 BFGS: 21 16:17:07 -46.178622 3.962429 BFGS: 22 16:17:07 -46.470563 4.176947 BFGS: 23 16:17:07 -46.745148 4.360085 BFGS: 24 16:17:08 -47.002467 4.509370 BFGS: 25 16:17:08 -47.242605 4.621559 BFGS: 26 16:17:08 -47.465892 4.692844 BFGS: 27 16:17:08 -47.672858 4.718361 BFGS: 28 16:17:08 -47.863643 4.692443 BFGS: 29 16:17:08 -48.039129 4.605789 BFGS: 30 16:17:08 -48.200175 4.446604 BFGS: 31 16:17:08 -48.348256 4.201208 BFGS: 32 16:17:08 -48.487038 3.837938 BFGS: 33 16:17:08 -48.621337 3.311917 BFGS: 34 16:17:08 -48.737780 2.694013 BFGS: 35 16:17:08 -48.847590 2.183669 BFGS: 36 16:17:08 -48.952165 1.656531 BFGS: 37 16:17:08 -49.037999 0.906783 BFGS: 38 16:17:08 -49.071556 0.245427 BFGS: 39 16:17:08 -49.075078 0.086785 BFGS: 40 16:17:08 -49.076819 0.069733 BFGS: 41 16:17:08 -49.077637 0.081085 BFGS: 42 16:17:08 -49.078380 0.083664 BFGS: 43 16:17:08 -49.078846 0.075773 BFGS: 44 16:17:08 -49.079085 0.053130 BFGS: 45 16:17:08 -49.079226 0.051174 BFGS: 46 16:17:08 -49.079359 0.036002 BFGS: 47 16:17:08 -49.079429 0.012289 BFGS: 48 16:17:08 -49.079444 0.004399 BFGS: 49 16:17:08 -49.079445 0.000504 BFGS: 50 16:17:08 -49.079445 0.000329 BFGS: 51 16:17:08 -49.079445 0.000205 BFGS: 52 16:17:08 -49.079445 0.000134 BFGS: 53 16:17:08 -49.079445 0.000034 BFGS: 54 16:17:08 -49.079445 0.000006 BFGS: 55 16:17:08 -49.079445 0.000003 BFGS: 56 16:17:08 -49.079445 0.000001 BFGS: 57 16:17:08 -49.079445 0.000001 BFGS: 58 16:17:08 -49.079445 0.000000 BFGS: 59 16:17:08 -49.079445 0.000000 BFGS: 60 16:17:08 -49.079445 0.000000 BFGS: 61 16:17:08 -49.079445 0.000000 BFGS: 62 16:17:08 -49.079445 0.000000 BFGS: 63 16:17:08 -49.079445 0.000000 BFGS: 64 16:17:08 -49.079445 0.000000 BFGS: 65 16:17:09 -49.079445 0.000000 BFGS: 66 16:17:09 -49.079445 0.000000 BFGS: 67 16:17:09 -49.079445 0.000000 Minimization converged after 67 steps. Maximum force component: 9.25338316338847e-09 eV/Angstrom Maximum stress component: 6.469190730954465e-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, -2.1631960846959379e-35, 0.0], [2.1511304404387702e-35, 5.272885977138909, 0.0], [0.0, 0.0, 6.457811236896477]]) forces = [[-1.70170490e-09 5.19946701e-31 4.32736763e-09] [ 1.70170490e-09 -5.19946701e-31 4.32736763e-09] [ 1.70170490e-09 -5.19946701e-31 -4.32736763e-09] [-1.70170490e-09 5.19946701e-31 -4.32736763e-09] [ 1.14314716e-09 -4.42162647e-45 9.25338316e-09] [-1.14314716e-09 -5.19946701e-31 9.25338316e-09] [-1.14314716e-09 4.42162647e-45 -9.25338316e-09] [ 1.14314716e-09 5.19946701e-31 -9.25338316e-09]] stress = [ 6.46919073e-11 5.36246568e-11 2.79134773e-12 0.00000000e+00 0.00000000e+00 -1.67192231e-33] energy per atom = -6.134930613075416 =============================================== 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.