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: MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_002 ==== 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 22:26:24 -220.541741 1.974090 BFGS: 1 22:26:24 -220.704837 1.962527 BFGS: 2 22:26:24 -220.986694 1.941714 BFGS: 3 22:26:24 -221.260396 1.920522 BFGS: 4 22:26:25 -221.526497 1.898972 BFGS: 5 22:26:25 -221.785467 1.877084 BFGS: 6 22:26:25 -222.037706 1.854868 BFGS: 7 22:26:25 -222.283561 1.832328 BFGS: 8 22:26:25 -222.523334 1.809472 BFGS: 9 22:26:26 -222.757288 1.786303 BFGS: 10 22:26:26 -222.985658 1.762826 BFGS: 11 22:26:26 -223.208652 1.739045 BFGS: 12 22:26:26 -223.426454 1.714961 BFGS: 13 22:26:27 -223.639231 1.690579 BFGS: 14 22:26:27 -223.847132 1.665899 BFGS: 15 22:26:27 -224.050290 1.640924 BFGS: 16 22:26:27 -224.248826 1.615656 BFGS: 17 22:26:27 -224.442847 1.590095 BFGS: 18 22:26:28 -224.632452 1.564243 BFGS: 19 22:26:28 -224.817728 1.538101 BFGS: 20 22:26:28 -224.998752 1.511669 BFGS: 21 22:26:28 -225.175594 1.484949 BFGS: 22 22:26:29 -225.348314 1.457939 BFGS: 23 22:26:29 -225.516967 1.430642 BFGS: 24 22:26:29 -225.681599 1.403055 BFGS: 25 22:26:29 -225.842251 1.375180 BFGS: 26 22:26:30 -225.998955 1.347016 BFGS: 27 22:26:30 -226.151740 1.318563 BFGS: 28 22:26:30 -226.300628 1.289820 BFGS: 29 22:26:30 -226.445637 1.260786 BFGS: 30 22:26:30 -226.586778 1.231462 BFGS: 31 22:26:31 -226.724059 1.201846 BFGS: 32 22:26:31 -226.857483 1.171937 BFGS: 33 22:26:31 -226.987050 1.141736 BFGS: 34 22:26:31 -227.112756 1.111240 BFGS: 35 22:26:32 -227.234591 1.080450 BFGS: 36 22:26:32 -227.352545 1.049365 BFGS: 37 22:26:32 -227.466605 1.017984 BFGS: 38 22:26:32 -227.576751 0.986306 BFGS: 39 22:26:32 -227.682966 0.954332 BFGS: 40 22:26:33 -227.785228 0.922060 BFGS: 41 22:26:33 -227.883512 0.889491 BFGS: 42 22:26:33 -227.977794 0.856624 BFGS: 43 22:26:33 -228.068046 0.823461 BFGS: 44 22:26:34 -228.154240 0.790001 BFGS: 45 22:26:34 -228.236347 0.756246 BFGS: 46 22:26:34 -228.314336 0.722197 BFGS: 47 22:26:34 -228.388177 0.687856 BFGS: 48 22:26:35 -228.457838 0.653226 BFGS: 49 22:26:35 -228.523290 0.618309 BFGS: 50 22:26:35 -228.584500 0.583110 BFGS: 51 22:26:35 -228.641440 0.547633 BFGS: 52 22:26:35 -228.694081 0.511886 BFGS: 53 22:26:36 -228.742394 0.475877 BFGS: 54 22:26:36 -228.786357 0.439616 BFGS: 55 22:26:36 -228.825948 0.403117 BFGS: 56 22:26:36 -228.861150 0.366396 BFGS: 57 22:26:37 -228.891954 0.329476 BFGS: 58 22:26:37 -228.918360 0.292389 BFGS: 59 22:26:37 -228.940384 0.255180 BFGS: 60 22:26:37 -228.958067 0.217913 BFGS: 61 22:26:37 -228.971498 0.180697 BFGS: 62 22:26:37 -228.980865 0.145367 BFGS: 63 22:26:38 -228.986646 0.175771 BFGS: 64 22:26:38 -228.989749 0.190649 BFGS: 65 22:26:38 -228.994296 0.196584 BFGS: 66 22:26:38 -229.001930 0.184296 BFGS: 67 22:26:38 -229.007894 0.151542 BFGS: 68 22:26:38 -229.010840 0.124336 BFGS: 69 22:26:39 -229.012518 0.139489 BFGS: 70 22:26:39 -229.015457 0.154169 BFGS: 71 22:26:39 -229.021523 0.165990 BFGS: 72 22:26:39 -229.028924 0.165200 BFGS: 73 22:26:39 -229.037178 0.154777 BFGS: 74 22:26:39 -229.044235 0.140355 BFGS: 75 22:26:39 -229.050453 0.123715 BFGS: 76 22:26:40 -229.055891 0.105720 BFGS: 77 22:26:40 -229.060555 0.086880 BFGS: 78 22:26:40 -229.064454 0.067533 BFGS: 79 22:26:40 -229.067626 0.054074 BFGS: 80 22:26:40 -229.070147 0.054312 BFGS: 81 22:26:40 -229.072155 0.052744 BFGS: 82 22:26:41 -229.073908 0.048343 BFGS: 83 22:26:41 -229.075868 0.038759 BFGS: 84 22:26:41 -229.078208 0.032538 BFGS: 85 22:26:41 -229.080762 0.034644 BFGS: 86 22:26:41 -229.081848 0.030073 BFGS: 87 22:26:41 -229.082193 0.024110 BFGS: 88 22:26:42 -229.082416 0.018121 BFGS: 89 22:26:42 -229.082710 0.010375 BFGS: 90 22:26:42 -229.082949 0.013694 BFGS: 91 22:26:42 -229.083102 0.015143 BFGS: 92 22:26:42 -229.083222 0.013778 BFGS: 93 22:26:42 -229.083381 0.010387 BFGS: 94 22:26:42 -229.083566 0.008188 BFGS: 95 22:26:43 -229.083704 0.010576 BFGS: 96 22:26:43 -229.083776 0.011680 BFGS: 97 22:26:43 -229.083829 0.011439 BFGS: 98 22:26:43 -229.083893 0.009793 BFGS: 99 22:26:43 -229.083953 0.006788 BFGS: 100 22:26:43 -229.083984 0.004101 BFGS: 101 22:26:44 -229.083995 0.002927 BFGS: 102 22:26:44 -229.084002 0.002722 BFGS: 103 22:26:44 -229.084010 0.001994 BFGS: 104 22:26:44 -229.084017 0.001442 BFGS: 105 22:26:44 -229.084019 0.001092 BFGS: 106 22:26:44 -229.084020 0.001115 BFGS: 107 22:26:45 -229.084020 0.001221 BFGS: 108 22:26:45 -229.084020 0.001282 BFGS: 109 22:26:45 -229.084021 0.001261 BFGS: 110 22:26:45 -229.084021 0.001159 BFGS: 111 22:26:45 -229.084021 0.001056 BFGS: 112 22:26:45 -229.084021 0.000993 BFGS: 113 22:26:45 -229.084021 0.000931 BFGS: 114 22:26:46 -229.084022 0.000835 BFGS: 115 22:26:46 -229.084022 0.000821 BFGS: 116 22:26:46 -229.084023 0.000677 BFGS: 117 22:26:46 -229.084024 0.000433 BFGS: 118 22:26:46 -229.084024 0.000429 BFGS: 119 22:26:46 -229.084024 0.000394 BFGS: 120 22:26:47 -229.084024 0.000323 BFGS: 121 22:26:47 -229.084024 0.000217 BFGS: 122 22:26:47 -229.084025 0.000230 BFGS: 123 22:26:47 -229.084025 0.000205 BFGS: 124 22:26:47 -229.084025 0.000163 BFGS: 125 22:26:48 -229.084025 0.000093 BFGS: 126 22:26:48 -229.084025 0.000045 BFGS: 127 22:26:48 -229.084025 0.000037 BFGS: 128 22:26:48 -229.084025 0.000024 BFGS: 129 22:26:48 -229.084025 0.000016 BFGS: 130 22:26:49 -229.084025 0.000007 BFGS: 131 22:26:49 -229.084025 0.000003 BFGS: 132 22:26:49 -229.084025 0.000002 BFGS: 133 22:26:49 -229.084025 0.000001 BFGS: 134 22:26:49 -229.084025 0.000001 BFGS: 135 22:26:49 -229.084025 0.000000 BFGS: 136 22:26:50 -229.084025 0.000000 BFGS: 137 22:26:50 -229.084025 0.000000 BFGS: 138 22:26:50 -229.084025 0.000000 BFGS: 139 22:26:50 -229.084025 0.000000 BFGS: 140 22:26:51 -229.084025 0.000000 BFGS: 141 22:26:51 -229.084025 0.000000 BFGS: 142 22:26:51 -229.084025 0.000000 BFGS: 143 22:26:51 -229.084025 0.000000 BFGS: 144 22:26:51 -229.084025 0.000000 BFGS: 145 22:26:52 -229.084025 0.000000 BFGS: 146 22:26:52 -229.084025 0.000000 BFGS: 147 22:26:52 -229.084025 0.000000 BFGS: 148 22:26:52 -229.084025 0.000000 BFGS: 149 22:26:52 -229.084025 0.000000 Minimization converged after 149 steps. Maximum force component: 9.198449849299225e-09 eV/Angstrom Maximum stress component: 9.998680039397277e-11 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 = [[1.29774576e-35 4.99964067e-01 2.50000000e-01] [8.76448768e-36 5.00035933e-01 7.50000000e-01] [5.00000000e-01 9.99964067e-01 2.50000000e-01] [5.00000000e-01 3.59329907e-05 7.50000000e-01] [4.47091965e-36 8.33425164e-01 5.83433777e-01] [0.00000000e+00 1.66574836e-01 8.34337769e-02] [5.92910384e-36 8.33425164e-01 9.16566223e-01] [0.00000000e+00 1.66574836e-01 4.16566223e-01] [5.00000000e-01 3.33425164e-01 5.83433777e-01] [5.00000000e-01 6.66574836e-01 8.34337769e-02] [5.00000000e-01 3.33425164e-01 9.16566223e-01] [5.00000000e-01 6.66574836e-01 4.16566223e-01] [7.50053899e-01 2.50017967e-01 2.50000000e-01] [2.49946101e-01 7.49982033e-01 7.50000000e-01] [2.49946101e-01 2.50017967e-01 2.50000000e-01] [7.50053899e-01 7.49982033e-01 7.50000000e-01] [2.50053899e-01 7.50017967e-01 2.50000000e-01] [7.49946101e-01 2.49982033e-01 7.50000000e-01] [7.49946101e-01 7.50017967e-01 2.50000000e-01] [2.50053899e-01 2.49982033e-01 7.50000000e-01] [2.49862253e-01 8.32874178e-02 5.83433777e-01] [7.50137747e-01 9.16712582e-01 8.34337770e-02] [7.50137747e-01 8.32874178e-02 9.16566223e-01] [2.49862253e-01 9.16712582e-01 4.16566223e-01] [7.49862253e-01 5.83287418e-01 5.83433777e-01] [2.50137747e-01 4.16712582e-01 8.34337770e-02] [2.50137747e-01 5.83287418e-01 9.16566223e-01] [7.49862253e-01 4.16712582e-01 4.16566223e-01] [7.50137747e-01 9.16712582e-01 4.16566223e-01] [2.49862253e-01 8.32874178e-02 9.16566223e-01] [2.49862253e-01 9.16712582e-01 8.34337770e-02] [7.50137747e-01 8.32874178e-02 5.83433777e-01] [2.50137747e-01 4.16712582e-01 4.16566223e-01] [7.49862253e-01 5.83287418e-01 9.16566223e-01] [7.49862253e-01 4.16712582e-01 8.34337770e-02] [2.50137747e-01 5.83287418e-01 5.83433777e-01] [0.00000000e+00 1.00000000e+00 2.50000000e-01] [4.85259524e-37 7.82526338e-11 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 8.38402908e-02] [1.47750945e-37 3.33333333e-01 5.83840291e-01] [0.00000000e+00 6.66666667e-01 4.16159709e-01] [3.56093033e-37 3.33333333e-01 9.16159709e-01] [5.00000000e-01 1.66666667e-01 8.38402908e-02] [5.00000000e-01 8.33333333e-01 5.83840291e-01] [5.00000000e-01 1.66666667e-01 4.16159709e-01] [5.00000000e-01 8.33333333e-01 9.16159709e-01]] cellpar = Cell([[5.02506750497764, -4.6926275752851e-37, 0.0], [-7.82621782180172e-37, 8.70367222924967, 0.0], [0.0, 0.0, 12.276784644332368]]) forces = [[-9.61786141e-47 1.06961901e-09 -6.05292215e-31] [ 9.61786141e-47 -1.06961901e-09 1.51323054e-31] [-9.61786141e-47 1.06961901e-09 -6.05292215e-31] [ 9.61786141e-47 -1.06961901e-09 3.02646108e-31] [ 3.09693695e-32 1.81147548e-10 4.64131768e-09] [ 1.62885289e-47 -1.81147548e-10 4.64131768e-09] [-1.62885289e-47 1.81147548e-10 -4.64131768e-09] [ 3.09693695e-32 -1.81147548e-10 -4.64131768e-09] [-1.62885289e-47 1.81147548e-10 4.64131768e-09] [ 1.62885289e-47 -1.81147548e-10 4.64131768e-09] [-1.62885289e-47 1.81147548e-10 -4.64131768e-09] [ 1.62885289e-47 -1.81147548e-10 -4.64131768e-09] [ 9.19844985e-09 -4.23115397e-09 6.05292215e-31] [-9.19844985e-09 4.23115397e-09 6.05292215e-31] [-9.19844985e-09 -4.23115397e-09 6.05292215e-31] [ 9.19844985e-09 4.23115397e-09 -9.07938323e-31] [ 9.19844985e-09 -4.23115397e-09 1.21058443e-30] [-9.19844985e-09 4.23115397e-09 1.21058443e-30] [-9.19844985e-09 -4.23115397e-09 1.21058443e-30] [ 9.19844985e-09 4.23115397e-09 -1.21058443e-30] [ 1.07001749e-10 -1.48301337e-09 -9.89557986e-10] [-1.07001749e-10 1.48301337e-09 -9.89557986e-10] [-1.07001749e-10 -1.48301337e-09 9.89557986e-10] [ 1.07001749e-10 1.48301337e-09 9.89557986e-10] [ 1.07001749e-10 -1.48301337e-09 -9.89557986e-10] [-1.07001749e-10 1.48301337e-09 -9.89557986e-10] [-1.07001749e-10 -1.48301337e-09 9.89557986e-10] [ 1.07001749e-10 1.48301337e-09 9.89557986e-10] [-1.07001749e-10 1.48301337e-09 9.89557986e-10] [ 1.07001749e-10 -1.48301337e-09 9.89557986e-10] [ 1.07001749e-10 1.48301337e-09 -9.89557986e-10] [-1.07001749e-10 -1.48301337e-09 -9.89557986e-10] [-1.07001749e-10 1.48301337e-09 9.89557986e-10] [ 1.07001749e-10 -1.48301337e-09 9.89557986e-10] [ 1.07001749e-10 1.48301337e-09 -9.89557986e-10] [-1.07001749e-10 -1.48301337e-09 -9.89557986e-10] [-3.09693695e-32 5.87818145e-09 0.00000000e+00] [ 5.28557685e-46 -5.87818145e-09 0.00000000e+00] [-5.28557685e-46 5.87818145e-09 0.00000000e+00] [ 5.28557685e-46 -5.87818145e-09 0.00000000e+00] [ 7.74234238e-33 -1.19060324e-09 3.99793036e-11] [-1.54846848e-32 1.19060324e-09 3.99793036e-11] [ 1.07057343e-46 -1.19060324e-09 -3.99793036e-11] [-1.54846848e-32 1.19060324e-09 -3.99793036e-11] [ 1.07057343e-46 -1.19060324e-09 3.99793036e-11] [-1.07057343e-46 1.19060324e-09 3.99793036e-11] [ 1.07057343e-46 -1.19060324e-09 -3.99793036e-11] [-1.07057343e-46 1.19060324e-09 -3.99793036e-11]] stress = [ 9.99868004e-11 1.02607249e-11 5.46108621e-12 0.00000000e+00 0.00000000e+00 -1.76139212e-35] energy per atom = -4.772583845134897 =============================================== 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.