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 16:26:37 -603.872200 10.341063 BFGS: 1 16:26:37 -609.398855 6.017162 BFGS: 2 16:26:38 -612.569956 3.450133 BFGS: 3 16:26:38 -614.174692 3.439547 BFGS: 4 16:26:38 -614.635850 3.653716 BFGS: 5 16:26:39 -615.225169 3.510372 BFGS: 6 16:26:39 -615.652996 3.277551 BFGS: 7 16:26:40 -615.980421 3.078030 BFGS: 8 16:26:41 -616.239600 2.877909 BFGS: 9 16:26:41 -616.468134 2.667962 BFGS: 10 16:26:42 -616.667651 2.462627 BFGS: 11 16:26:43 -616.846111 2.254389 BFGS: 12 16:26:43 -617.004044 2.050969 BFGS: 13 16:26:44 -617.143425 1.844765 BFGS: 14 16:26:44 -617.265377 1.640248 BFGS: 15 16:26:45 -617.370793 1.437172 BFGS: 16 16:26:45 -617.460976 1.233763 BFGS: 17 16:26:46 -617.537082 1.032427 BFGS: 18 16:26:47 -617.600538 0.833425 BFGS: 19 16:26:48 -617.652860 0.638362 BFGS: 20 16:26:48 -617.695632 0.547178 BFGS: 21 16:26:49 -617.730725 0.547941 BFGS: 22 16:26:50 -617.760183 0.543291 BFGS: 23 16:26:50 -617.786400 0.527138 BFGS: 24 16:26:50 -617.811728 0.494295 BFGS: 25 16:26:50 -617.837413 0.433735 BFGS: 26 16:26:51 -617.860784 0.338842 BFGS: 27 16:26:51 -617.876719 0.233870 BFGS: 28 16:26:51 -617.883495 0.257034 BFGS: 29 16:26:51 -617.886860 0.263296 BFGS: 30 16:26:51 -617.890945 0.241305 BFGS: 31 16:26:51 -617.896735 0.213051 BFGS: 32 16:26:51 -617.904015 0.173289 BFGS: 33 16:26:51 -617.911705 0.162642 BFGS: 34 16:26:52 -617.920221 0.180192 BFGS: 35 16:26:52 -617.929832 0.203674 BFGS: 36 16:26:52 -617.940150 0.214856 BFGS: 37 16:26:52 -617.949954 0.214430 BFGS: 38 16:26:52 -617.959133 0.203636 BFGS: 39 16:26:53 -617.967575 0.181612 BFGS: 40 16:26:53 -617.975100 0.145489 BFGS: 41 16:26:54 -617.981229 0.126559 BFGS: 42 16:26:54 -617.984119 0.128747 BFGS: 43 16:26:55 -617.986631 0.090592 BFGS: 44 16:26:55 -617.987578 0.050505 BFGS: 45 16:26:56 -617.988265 0.026204 BFGS: 46 16:26:57 -617.988694 0.026979 BFGS: 47 16:26:58 -617.989022 0.022359 BFGS: 48 16:26:59 -617.989238 0.012386 BFGS: 49 16:27:00 -617.989312 0.004121 BFGS: 50 16:27:00 -617.989326 0.003115 BFGS: 51 16:27:01 -617.989328 0.001657 BFGS: 52 16:27:01 -617.989328 0.000544 BFGS: 53 16:27:02 -617.989328 0.000096 BFGS: 54 16:27:03 -617.989328 0.000032 BFGS: 55 16:27:04 -617.989328 0.000009 BFGS: 56 16:27:05 -617.989328 0.000004 BFGS: 57 16:27:06 -617.989328 0.000001 BFGS: 58 16:27:06 -617.989328 0.000000 BFGS: 59 16:27:06 -617.989328 0.000000 BFGS: 60 16:27:07 -617.989328 0.000000 BFGS: 61 16:27:07 -617.989328 0.000000 BFGS: 62 16:27:07 -617.989328 0.000000 Minimization converged after 62 steps. Maximum force component: 8.472735251174416e-09 eV/Angstrom Maximum stress component: 1.4836881375369128e-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 = [[3.76099418e-35 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] [0.00000000e+00 8.31127734e-01 5.80238176e-01] [0.00000000e+00 1.68872266e-01 8.02381760e-02] [4.23064094e-35 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] [3.36935297e-36 1.00000000e+00 2.50000000e-01] [0.00000000e+00 2.17356593e-12 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [3.56193196e-36 6.66666667e-01 9.19342660e-02] [1.06499208e-35 3.33333333e-01 5.91934266e-01] [1.15371103e-35 6.66666667e-01 4.08065734e-01] [1.19891213e-36 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([[5.327254748314296, 2.236003234257606e-36, 0.0], [-8.070135889663898e-36, 9.227075888928292, 0.0], [0.0, 0.0, 12.684407777029335]]) forces = [[ 2.59619022e-45 -2.96838176e-09 0.00000000e+00] [-2.59619022e-45 2.96838176e-09 0.00000000e+00] [ 2.62653938e-31 -2.96838176e-09 0.00000000e+00] [-2.59619022e-45 2.96838176e-09 -2.50155835e-30] [ 1.65819030e-45 -1.89590955e-09 5.44660674e-09] [-1.65819030e-45 1.89590955e-09 5.44660674e-09] [ 5.25307875e-31 -1.89590955e-09 -5.44660674e-09] [-5.25307875e-31 1.89590955e-09 -5.44660674e-09] [ 1.65819030e-45 -1.89590955e-09 5.44660674e-09] [-1.65819030e-45 1.89590955e-09 5.44660674e-09] [ 5.25307875e-31 -1.89590955e-09 -5.44660674e-09] [-5.25307875e-31 1.89590955e-09 -5.44660674e-09] [ 5.06341193e-09 1.03263112e-09 -1.00062334e-29] [-5.06341193e-09 -1.03263112e-09 5.00311670e-30] [-5.06341193e-09 1.03263112e-09 0.00000000e+00] [ 5.06341193e-09 -1.03263112e-09 7.50467505e-30] [ 5.06341193e-09 1.03263112e-09 -1.00062334e-29] [-5.06341193e-09 -1.03263112e-09 5.00311670e-30] [-5.06341193e-09 1.03263112e-09 -1.00062334e-29] [ 5.06341193e-09 -1.03263112e-09 1.00062334e-29] [ 3.85449984e-09 6.27603389e-10 4.59415899e-09] [-3.85449984e-09 -6.27603389e-10 4.59415899e-09] [-3.85449984e-09 6.27603389e-10 -4.59415899e-09] [ 3.85449984e-09 -6.27603389e-10 -4.59415899e-09] [ 3.85449984e-09 6.27603389e-10 4.59415899e-09] [-3.85449984e-09 -6.27603389e-10 4.59415899e-09] [-3.85449984e-09 6.27603389e-10 -4.59415899e-09] [ 3.85449984e-09 -6.27603389e-10 -4.59415899e-09] [-3.85449984e-09 -6.27603389e-10 -4.59415899e-09] [ 3.85449984e-09 6.27603389e-10 -4.59415899e-09] [ 3.85449984e-09 -6.27603389e-10 4.59415899e-09] [-3.85449984e-09 6.27603389e-10 4.59415899e-09] [-3.85449984e-09 -6.27603389e-10 -4.59415899e-09] [ 3.85449984e-09 6.27603389e-10 -4.59415899e-09] [ 3.85449984e-09 -6.27603389e-10 4.59415899e-09] [-3.85449984e-09 6.27603389e-10 4.59415899e-09] [-3.14000361e-45 3.59015660e-09 1.00062334e-29] [ 3.14000361e-45 -3.59015660e-09 -5.00311670e-30] [-3.14000361e-45 3.59015660e-09 1.00062334e-29] [ 3.14000361e-45 -3.59015660e-09 -7.50467505e-30] [ 3.35194465e-45 -3.83248164e-09 -8.47273525e-09] [-3.35194465e-45 3.83248164e-09 -8.47273525e-09] [ 3.35194465e-45 -3.83248164e-09 8.47273525e-09] [-3.35194465e-45 3.83248164e-09 8.47273525e-09] [ 3.35194465e-45 -3.83248164e-09 -8.47273525e-09] [-3.35194465e-45 3.83248164e-09 -8.47273525e-09] [ 3.35194465e-45 -3.83248164e-09 8.47273525e-09] [-3.35194465e-45 3.83248164e-09 8.47273525e-09]] stress = [ 1.39478146e-10 1.48368814e-10 9.66955740e-11 0.00000000e+00 0.00000000e+00 -2.67306989e-46] energy per atom = -12.874777664137769 =============================================== 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.