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 15:25:36 -220.541741 1.974090 BFGS: 1 15:25:36 -220.704837 1.962527 BFGS: 2 15:25:36 -220.986694 1.941714 BFGS: 3 15:25:36 -221.260396 1.920522 BFGS: 4 15:25:36 -221.526497 1.898972 BFGS: 5 15:25:36 -221.785467 1.877084 BFGS: 6 15:25:36 -222.037706 1.854868 BFGS: 7 15:25:36 -222.283561 1.832328 BFGS: 8 15:25:36 -222.523334 1.809472 BFGS: 9 15:25:36 -222.757288 1.786303 BFGS: 10 15:25:36 -222.985658 1.762826 BFGS: 11 15:25:36 -223.208652 1.739045 BFGS: 12 15:25:37 -223.426454 1.714961 BFGS: 13 15:25:37 -223.639231 1.690579 BFGS: 14 15:25:37 -223.847132 1.665899 BFGS: 15 15:25:37 -224.050290 1.640924 BFGS: 16 15:25:37 -224.248826 1.615656 BFGS: 17 15:25:37 -224.442847 1.590095 BFGS: 18 15:25:37 -224.632452 1.564243 BFGS: 19 15:25:37 -224.817728 1.538101 BFGS: 20 15:25:37 -224.998752 1.511669 BFGS: 21 15:25:37 -225.175594 1.484949 BFGS: 22 15:25:37 -225.348314 1.457939 BFGS: 23 15:25:37 -225.516967 1.430642 BFGS: 24 15:25:37 -225.681599 1.403055 BFGS: 25 15:25:37 -225.842251 1.375180 BFGS: 26 15:25:37 -225.998955 1.347016 BFGS: 27 15:25:37 -226.151740 1.318563 BFGS: 28 15:25:37 -226.300628 1.289820 BFGS: 29 15:25:37 -226.445637 1.260786 BFGS: 30 15:25:37 -226.586778 1.231462 BFGS: 31 15:25:37 -226.724059 1.201846 BFGS: 32 15:25:37 -226.857483 1.171937 BFGS: 33 15:25:37 -226.987050 1.141736 BFGS: 34 15:25:37 -227.112756 1.111240 BFGS: 35 15:25:37 -227.234591 1.080450 BFGS: 36 15:25:37 -227.352545 1.049365 BFGS: 37 15:25:37 -227.466605 1.017984 BFGS: 38 15:25:37 -227.576751 0.986306 BFGS: 39 15:25:37 -227.682966 0.954332 BFGS: 40 15:25:37 -227.785228 0.922060 BFGS: 41 15:25:37 -227.883512 0.889491 BFGS: 42 15:25:37 -227.977794 0.856624 BFGS: 43 15:25:37 -228.068046 0.823461 BFGS: 44 15:25:37 -228.154240 0.790001 BFGS: 45 15:25:37 -228.236347 0.756246 BFGS: 46 15:25:37 -228.314336 0.722197 BFGS: 47 15:25:37 -228.388177 0.687856 BFGS: 48 15:25:37 -228.457838 0.653226 BFGS: 49 15:25:37 -228.523290 0.618309 BFGS: 50 15:25:37 -228.584500 0.583110 BFGS: 51 15:25:37 -228.641440 0.547633 BFGS: 52 15:25:37 -228.694081 0.511886 BFGS: 53 15:25:37 -228.742394 0.475877 BFGS: 54 15:25:38 -228.786357 0.439616 BFGS: 55 15:25:38 -228.825948 0.403117 BFGS: 56 15:25:38 -228.861150 0.366396 BFGS: 57 15:25:38 -228.891954 0.329476 BFGS: 58 15:25:38 -228.918360 0.292389 BFGS: 59 15:25:38 -228.940384 0.255180 BFGS: 60 15:25:38 -228.958067 0.217913 BFGS: 61 15:25:38 -228.971498 0.180697 BFGS: 62 15:25:38 -228.980865 0.145367 BFGS: 63 15:25:38 -228.986646 0.175771 BFGS: 64 15:25:38 -228.989749 0.190649 BFGS: 65 15:25:38 -228.994296 0.196584 BFGS: 66 15:25:38 -229.001930 0.184296 BFGS: 67 15:25:38 -229.007894 0.151542 BFGS: 68 15:25:38 -229.010840 0.124336 BFGS: 69 15:25:38 -229.012518 0.139489 BFGS: 70 15:25:38 -229.015457 0.154169 BFGS: 71 15:25:38 -229.021523 0.165990 BFGS: 72 15:25:38 -229.028924 0.165200 BFGS: 73 15:25:38 -229.037178 0.154777 BFGS: 74 15:25:38 -229.044235 0.140355 BFGS: 75 15:25:38 -229.050453 0.123715 BFGS: 76 15:25:38 -229.055891 0.105720 BFGS: 77 15:25:38 -229.060555 0.086880 BFGS: 78 15:25:38 -229.064454 0.067533 BFGS: 79 15:25:38 -229.067626 0.054074 BFGS: 80 15:25:38 -229.070147 0.054312 BFGS: 81 15:25:38 -229.072155 0.052744 BFGS: 82 15:25:38 -229.073908 0.048343 BFGS: 83 15:25:38 -229.075868 0.038759 BFGS: 84 15:25:38 -229.078208 0.032538 BFGS: 85 15:25:38 -229.080762 0.034644 BFGS: 86 15:25:38 -229.081848 0.030073 BFGS: 87 15:25:38 -229.082193 0.024110 BFGS: 88 15:25:38 -229.082416 0.018121 BFGS: 89 15:25:38 -229.082710 0.010375 BFGS: 90 15:25:38 -229.082949 0.013694 BFGS: 91 15:25:38 -229.083102 0.015143 BFGS: 92 15:25:38 -229.083222 0.013778 BFGS: 93 15:25:38 -229.083381 0.010387 BFGS: 94 15:25:38 -229.083566 0.008188 BFGS: 95 15:25:38 -229.083704 0.010576 BFGS: 96 15:25:39 -229.083776 0.011680 BFGS: 97 15:25:39 -229.083829 0.011439 BFGS: 98 15:25:39 -229.083893 0.009793 BFGS: 99 15:25:39 -229.083953 0.006788 BFGS: 100 15:25:39 -229.083984 0.004101 BFGS: 101 15:25:39 -229.083995 0.002927 BFGS: 102 15:25:39 -229.084002 0.002722 BFGS: 103 15:25:39 -229.084010 0.001994 BFGS: 104 15:25:39 -229.084017 0.001442 BFGS: 105 15:25:39 -229.084019 0.001092 BFGS: 106 15:25:39 -229.084020 0.001115 BFGS: 107 15:25:39 -229.084020 0.001221 BFGS: 108 15:25:39 -229.084020 0.001282 BFGS: 109 15:25:39 -229.084021 0.001261 BFGS: 110 15:25:39 -229.084021 0.001159 BFGS: 111 15:25:39 -229.084021 0.001056 BFGS: 112 15:25:39 -229.084021 0.000993 BFGS: 113 15:25:39 -229.084021 0.000931 BFGS: 114 15:25:39 -229.084022 0.000835 BFGS: 115 15:25:39 -229.084022 0.000821 BFGS: 116 15:25:39 -229.084023 0.000677 BFGS: 117 15:25:39 -229.084024 0.000433 BFGS: 118 15:25:39 -229.084024 0.000429 BFGS: 119 15:25:39 -229.084024 0.000394 BFGS: 120 15:25:39 -229.084024 0.000323 BFGS: 121 15:25:39 -229.084024 0.000217 BFGS: 122 15:25:39 -229.084025 0.000230 BFGS: 123 15:25:39 -229.084025 0.000205 BFGS: 124 15:25:39 -229.084025 0.000163 BFGS: 125 15:25:39 -229.084025 0.000093 BFGS: 126 15:25:39 -229.084025 0.000045 BFGS: 127 15:25:39 -229.084025 0.000037 BFGS: 128 15:25:39 -229.084025 0.000024 BFGS: 129 15:25:39 -229.084025 0.000016 BFGS: 130 15:25:39 -229.084025 0.000007 BFGS: 131 15:25:39 -229.084025 0.000003 BFGS: 132 15:25:39 -229.084025 0.000002 BFGS: 133 15:25:39 -229.084025 0.000001 BFGS: 134 15:25:39 -229.084025 0.000001 BFGS: 135 15:25:39 -229.084025 0.000000 BFGS: 136 15:25:39 -229.084025 0.000000 BFGS: 137 15:25:40 -229.084025 0.000000 BFGS: 138 15:25:40 -229.084025 0.000000 BFGS: 139 15:25:40 -229.084025 0.000000 BFGS: 140 15:25:40 -229.084025 0.000000 BFGS: 141 15:25:40 -229.084025 0.000000 BFGS: 142 15:25:40 -229.084025 0.000000 BFGS: 143 15:25:40 -229.084025 0.000000 BFGS: 144 15:25:40 -229.084025 0.000000 BFGS: 145 15:25:40 -229.084025 0.000000 BFGS: 146 15:25:40 -229.084025 0.000000 BFGS: 147 15:25:40 -229.084025 0.000000 BFGS: 148 15:25:40 -229.084025 0.000000 BFGS: 149 15:25:40 -229.084025 0.000000 Minimization converged after 149 steps. Maximum force component: 9.198448875113082e-09 eV/Angstrom Maximum stress component: 9.998681217969009e-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 = [[3.73234150e-35 4.99964067e-01 2.50000000e-01] [0.00000000e+00 5.00035933e-01 7.50000000e-01] [5.00000000e-01 9.99964067e-01 2.50000000e-01] [5.00000000e-01 3.59329907e-05 7.50000000e-01] [1.00921349e-36 8.33425164e-01 5.83433777e-01] [4.74284420e-37 1.66574836e-01 8.34337769e-02] [1.62950203e-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] [0.00000000e+00 7.82529147e-11 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [2.21257055e-37 6.66666667e-01 8.38402908e-02] [4.93833825e-37 3.33333333e-01 5.83840291e-01] [0.00000000e+00 6.66666667e-01 4.16159709e-01] [0.00000000e+00 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, 3.5710206264887404e-37, 0.0], [1.3993052863614618e-36, 8.70367222924967, 0.0], [0.0, 0.0, 12.276784644332368]]) forces = [[ 6.19387391e-32 1.06961998e-09 0.00000000e+00] [-6.19387391e-32 -1.06961998e-09 3.78307635e-32] [ 7.74234238e-32 1.06961998e-09 0.00000000e+00] [-6.96810815e-32 -1.06961998e-09 -7.56615269e-32] [ 2.91229913e-47 1.81144867e-10 4.64132164e-09] [-2.91229913e-47 -1.81144867e-10 4.64132164e-09] [ 2.91229913e-47 1.81144867e-10 -4.64132164e-09] [-2.91229913e-47 -1.81144867e-10 -4.64132164e-09] [ 2.91229913e-47 1.81144867e-10 4.64132164e-09] [-2.91229913e-47 -1.81144867e-10 4.64132164e-09] [ 7.74234238e-33 1.81144867e-10 -4.64132164e-09] [-1.54846848e-32 -1.81144867e-10 -4.64132164e-09] [ 9.19844888e-09 -4.23115616e-09 0.00000000e+00] [-9.19844888e-09 4.23115616e-09 -7.56615269e-32] [-9.19844888e-09 -4.23115616e-09 0.00000000e+00] [ 9.19844888e-09 4.23115616e-09 0.00000000e+00] [ 9.19844888e-09 -4.23115616e-09 0.00000000e+00] [-9.19844888e-09 4.23115616e-09 6.14749906e-32] [-9.19844888e-09 -4.23115616e-09 0.00000000e+00] [ 9.19844888e-09 4.23115616e-09 8.51192178e-32] [ 1.07003978e-10 -1.48301367e-09 -9.89554900e-10] [-1.07003978e-10 1.48301367e-09 -9.89554900e-10] [-1.07003978e-10 -1.48301367e-09 9.89554900e-10] [ 1.07003978e-10 1.48301367e-09 9.89554900e-10] [ 1.07003978e-10 -1.48301367e-09 -9.89554900e-10] [-1.07003978e-10 1.48301367e-09 -9.89554900e-10] [-1.07003978e-10 -1.48301367e-09 9.89554900e-10] [ 1.07003978e-10 1.48301367e-09 9.89554900e-10] [-1.07003978e-10 1.48301367e-09 9.89554900e-10] [ 1.07003978e-10 -1.48301367e-09 9.89554900e-10] [ 1.07003978e-10 1.48301367e-09 -9.89554900e-10] [-1.07003978e-10 -1.48301367e-09 -9.89554900e-10] [-1.07003978e-10 1.48301367e-09 9.89554900e-10] [ 1.07003978e-10 -1.48301367e-09 9.89554900e-10] [ 1.07003978e-10 1.48301367e-09 -9.89554900e-10] [-1.07003978e-10 -1.48301367e-09 -9.89554900e-10] [ 9.45046159e-46 5.87818262e-09 3.02646108e-31] [-9.45046159e-46 -5.87818262e-09 -1.51323054e-31] [ 9.45046159e-46 5.87818262e-09 6.05292215e-31] [-9.45046159e-46 -5.87818262e-09 -6.05292215e-31] [-1.91415330e-46 -1.19060244e-09 3.99805204e-11] [ 1.91415330e-46 1.19060244e-09 3.99805204e-11] [-1.91415330e-46 -1.19060244e-09 -3.99805204e-11] [ 1.91415330e-46 1.19060244e-09 -3.99805204e-11] [-7.74234238e-33 -1.19060244e-09 3.99805204e-11] [ 7.74234238e-33 1.19060244e-09 3.99805204e-11] [-3.87117119e-33 -1.19060244e-09 -3.99805204e-11] [ 7.74234238e-33 1.19060244e-09 -3.99805204e-11]] stress = [9.99868122e-11 1.02606802e-11 5.46105148e-12 0.00000000e+00 0.00000000e+00 1.40911370e-34] energy per atom = -4.772583845134903 =============================================== 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.