element(s): ['Co', 'V'] AFLOW prototype label: A3B_oC48_63_cfgh_cf Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4481', '1.6596428', '2.380518', '0.49608462', '0.99974498', '0.83096162', '0.57960341', '0.67032845', '0.088305972', '0.75172623', '0.24631591', '0.2533401', '0.080662169', '0.58066373'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co', 'V', 'V'] representative atom coordinates = [[0. 0.49608462 0.25 ] [0. 0.83096162 0.57960341] [0.75172623 0.24631591 0.25 ] [0.2533401 0.08066217 0.58066373] [0. 0.99974498 0.25 ] [0. 0.67032845 0.08830597]] spacegroup = 63 cell = [[5.4481, 0, 0], [0, 9.0419, 0], [0, 0, 12.9693]] ========================================= Step Time Energy fmax BFGS: 0 15:18:19 -603.872200 10.341063 BFGS: 1 15:18:20 -609.398855 6.017162 BFGS: 2 15:18:20 -612.569956 3.450133 BFGS: 3 15:18:20 -614.174692 3.439547 BFGS: 4 15:18:20 -614.635850 3.653716 BFGS: 5 15:18:20 -615.225169 3.510372 BFGS: 6 15:18:20 -615.652996 3.277551 BFGS: 7 15:18:20 -615.980421 3.078030 BFGS: 8 15:18:20 -616.239600 2.877909 BFGS: 9 15:18:20 -616.468134 2.667962 BFGS: 10 15:18:20 -616.667651 2.462627 BFGS: 11 15:18:20 -616.846111 2.254389 BFGS: 12 15:18:20 -617.004044 2.050969 BFGS: 13 15:18:20 -617.143425 1.844765 BFGS: 14 15:18:20 -617.265377 1.640248 BFGS: 15 15:18:20 -617.370793 1.437172 BFGS: 16 15:18:20 -617.460976 1.233763 BFGS: 17 15:18:20 -617.537082 1.032427 BFGS: 18 15:18:21 -617.600538 0.833425 BFGS: 19 15:18:21 -617.652860 0.638362 BFGS: 20 15:18:21 -617.695632 0.547178 BFGS: 21 15:18:21 -617.730725 0.547941 BFGS: 22 15:18:21 -617.760183 0.543291 BFGS: 23 15:18:21 -617.786400 0.527138 BFGS: 24 15:18:21 -617.811728 0.494295 BFGS: 25 15:18:21 -617.837413 0.433735 BFGS: 26 15:18:21 -617.860784 0.338842 BFGS: 27 15:18:21 -617.876719 0.233870 BFGS: 28 15:18:21 -617.883495 0.257034 BFGS: 29 15:18:21 -617.886860 0.263296 BFGS: 30 15:18:21 -617.890945 0.241305 BFGS: 31 15:18:21 -617.896735 0.213051 BFGS: 32 15:18:21 -617.904015 0.173289 BFGS: 33 15:18:21 -617.911705 0.162642 BFGS: 34 15:18:21 -617.920221 0.180192 BFGS: 35 15:18:21 -617.929832 0.203674 BFGS: 36 15:18:21 -617.940150 0.214856 BFGS: 37 15:18:21 -617.949954 0.214430 BFGS: 38 15:18:22 -617.959133 0.203636 BFGS: 39 15:18:22 -617.967575 0.181612 BFGS: 40 15:18:22 -617.975100 0.145489 BFGS: 41 15:18:22 -617.981229 0.126559 BFGS: 42 15:18:22 -617.984119 0.128747 BFGS: 43 15:18:22 -617.986631 0.090592 BFGS: 44 15:18:22 -617.987578 0.050505 BFGS: 45 15:18:22 -617.988265 0.026204 BFGS: 46 15:18:22 -617.988694 0.026979 BFGS: 47 15:18:22 -617.989022 0.022359 BFGS: 48 15:18:22 -617.989238 0.012386 BFGS: 49 15:18:23 -617.989312 0.004121 BFGS: 50 15:18:23 -617.989326 0.003115 BFGS: 51 15:18:23 -617.989328 0.001657 BFGS: 52 15:18:23 -617.989328 0.000544 BFGS: 53 15:18:23 -617.989328 0.000096 BFGS: 54 15:18:24 -617.989328 0.000032 BFGS: 55 15:18:24 -617.989328 0.000009 BFGS: 56 15:18:24 -617.989328 0.000004 BFGS: 57 15:18:24 -617.989328 0.000001 BFGS: 58 15:18:24 -617.989328 0.000000 BFGS: 59 15:18:25 -617.989328 0.000000 BFGS: 60 15:18:25 -617.989328 0.000000 BFGS: 61 15:18:25 -617.989328 0.000000 BFGS: 62 15:18:25 -617.989328 0.000000 Minimization converged after 62 steps. Maximum force component: 8.472679864654304e-09 eV/Angstrom Maximum stress component: 1.4837242699802698e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[3.76113709e-37 4.82111067e-01 2.50000000e-01] [0.00000000e+00 5.17888933e-01 7.50000000e-01] [5.00000000e-01 9.82111067e-01 2.50000000e-01] [5.00000000e-01 1.78889327e-02 7.50000000e-01] [9.74193849e-36 8.31127734e-01 5.80238176e-01] [7.40095150e-35 1.68872266e-01 8.02381760e-02] [0.00000000e+00 8.31127734e-01 9.19761824e-01] [0.00000000e+00 1.68872266e-01 4.19761824e-01] [5.00000000e-01 3.31127734e-01 5.80238176e-01] [5.00000000e-01 6.68872266e-01 8.02381760e-02] [5.00000000e-01 3.31127734e-01 9.19761824e-01] [5.00000000e-01 6.68872266e-01 4.19761824e-01] [7.76833399e-01 2.58944466e-01 2.50000000e-01] [2.23166601e-01 7.41055534e-01 7.50000000e-01] [2.23166601e-01 2.58944466e-01 2.50000000e-01] [7.76833399e-01 7.41055534e-01 7.50000000e-01] [2.76833399e-01 7.58944466e-01 2.50000000e-01] [7.23166601e-01 2.41055534e-01 7.50000000e-01] [7.23166601e-01 7.58944466e-01 2.50000000e-01] [2.76833399e-01 2.41055534e-01 7.50000000e-01] [2.53308399e-01 8.44361332e-02 5.80238176e-01] [7.46691601e-01 9.15563867e-01 8.02381760e-02] [7.46691601e-01 8.44361332e-02 9.19761824e-01] [2.53308399e-01 9.15563867e-01 4.19761824e-01] [7.53308399e-01 5.84436133e-01 5.80238176e-01] [2.46691601e-01 4.15563867e-01 8.02381760e-02] [2.46691601e-01 5.84436133e-01 9.19761824e-01] [7.53308399e-01 4.15563867e-01 4.19761824e-01] [7.46691601e-01 9.15563867e-01 4.19761824e-01] [2.53308399e-01 8.44361332e-02 9.19761824e-01] [2.53308399e-01 9.15563867e-01 8.02381760e-02] [7.46691601e-01 8.44361332e-02 5.80238176e-01] [2.46691601e-01 4.15563867e-01 4.19761824e-01] [7.53308399e-01 5.84436133e-01 9.19761824e-01] [7.53308399e-01 4.15563867e-01 8.02381760e-02] [2.46691601e-01 5.84436133e-01 5.80238176e-01] [6.09353897e-36 1.00000000e+00 2.50000000e-01] [0.00000000e+00 2.17363043e-12 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 6.66666667e-01 9.19342660e-02] [0.00000000e+00 3.33333333e-01 5.91934266e-01] [6.95936896e-36 6.66666667e-01 4.08065734e-01] [0.00000000e+00 3.33333333e-01 9.08065734e-01] [5.00000000e-01 1.66666667e-01 9.19342660e-02] [5.00000000e-01 8.33333333e-01 5.91934266e-01] [5.00000000e-01 1.66666667e-01 4.08065734e-01] [5.00000000e-01 8.33333333e-01 9.08065734e-01]] cellpar = Cell([[5.327254748314297, 1.9826120242976494e-37, 0.0], [3.655669885592243e-36, 9.227075888928294, 0.0], [0.0, 0.0, 12.684407777029337]]) forces = [[-1.17604042e-45 -2.96837914e-09 0.00000000e+00] [ 1.17604042e-45 2.96837914e-09 4.69042191e-31] [-1.17604042e-45 -2.96837914e-09 0.00000000e+00] [ 1.17604042e-45 2.96837914e-09 5.47215889e-31] [-7.51129702e-46 -1.89588529e-09 5.44662969e-09] [ 7.51129702e-46 1.89588529e-09 5.44662969e-09] [-7.51129702e-46 -1.89588529e-09 -5.44662969e-09] [ 7.51129702e-46 1.89588529e-09 -5.44662969e-09] [ 2.62653938e-31 -1.89588529e-09 5.44662969e-09] [-2.62653938e-31 1.89588529e-09 5.44662969e-09] [-7.51129702e-46 -1.89588529e-09 -5.44662969e-09] [ 7.51129702e-46 1.89588529e-09 -5.44662969e-09] [ 5.06339071e-09 1.03267121e-09 0.00000000e+00] [-5.06339071e-09 -1.03267121e-09 2.50155835e-30] [-5.06339071e-09 1.03267121e-09 -2.50155835e-30] [ 5.06339071e-09 -1.03267121e-09 -6.25389588e-31] [ 5.06339071e-09 1.03267121e-09 0.00000000e+00] [-5.06339071e-09 -1.03267121e-09 1.87616876e-30] [-5.06339071e-09 1.03267121e-09 -2.50155835e-30] [ 5.06339071e-09 -1.03267121e-09 1.25077918e-30] [ 3.85449059e-09 6.27599108e-10 4.59417721e-09] [-3.85449059e-09 -6.27599108e-10 4.59417721e-09] [-3.85449059e-09 6.27599108e-10 -4.59417721e-09] [ 3.85449059e-09 -6.27599108e-10 -4.59417721e-09] [ 3.85449059e-09 6.27599108e-10 4.59417721e-09] [-3.85449059e-09 -6.27599108e-10 4.59417721e-09] [-3.85449059e-09 6.27599108e-10 -4.59417721e-09] [ 3.85449059e-09 -6.27599108e-10 -4.59417721e-09] [-3.85449059e-09 -6.27599108e-10 -4.59417721e-09] [ 3.85449059e-09 6.27599108e-10 -4.59417721e-09] [ 3.85449059e-09 -6.27599108e-10 4.59417721e-09] [-3.85449059e-09 6.27599108e-10 4.59417721e-09] [-3.85449059e-09 -6.27599108e-10 -4.59417721e-09] [ 3.85449059e-09 6.27599108e-10 -4.59417721e-09] [ 3.85449059e-09 -6.27599108e-10 4.59417721e-09] [-3.85449059e-09 6.27599108e-10 4.59417721e-09] [ 6.56634844e-32 3.59010983e-09 2.50155835e-30] [-1.42236355e-45 -3.59010983e-09 -2.50155835e-30] [ 6.15595166e-32 3.59010983e-09 0.00000000e+00] [-1.31326969e-31 -3.59010983e-09 0.00000000e+00] [-2.62653938e-31 -3.83248982e-09 -8.47267986e-09] [ 1.31326969e-31 3.83248982e-09 -8.47267986e-09] [ 1.31326969e-31 -3.83248982e-09 8.47267986e-09] [ 1.51839194e-45 3.83248982e-09 8.47267986e-09] [-2.62653938e-31 -3.83248982e-09 -8.47267986e-09] [ 1.51839194e-45 3.83248982e-09 -8.47267986e-09] [ 2.62653938e-31 -3.83248982e-09 8.47267986e-09] [ 1.51839194e-45 3.83248982e-09 8.47267986e-09]] stress = [1.39481587e-10 1.48372427e-10 9.66985080e-11 0.00000000e+00 0.00000000e+00 1.25378453e-34] energy per atom = -12.874777664137774 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_oC48_63_cfgh_cf, while relaxed is A3B_hP24_194_hk_bf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.