element(s): ['Co', 'Ti'] AFLOW prototype label: A2B_oC48_63_acdfg_2f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8175', '1.8741048', '3.3527556', '0.30366194', '0.13991699', '0.12622229', '0.47746864', '0.095231286', '0.20013361', '0.84390773', '0.24716962', '0.55032374'] model name: MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0.30366194 0.25 ] [0.25 0.25 0. ] [0. 0.13991699 0.12622229] [0.74716962 0.05032374 0.25 ] [0. 0.47746864 0.09523129] [0. 0.20013361 0.84390773]] spacegroup = 63 cell = [[4.8175, 0, 0], [0, 9.0285, 0], [0, 0, 16.1519]] ========================================= Step Time Energy fmax BFGS: 0 15:06:18 -226.820070 2.434030 BFGS: 1 15:06:18 -227.053499 2.421059 BFGS: 2 15:06:18 -227.374067 2.401539 BFGS: 3 15:06:18 -227.682333 2.381250 BFGS: 4 15:06:18 -227.981085 2.360353 BFGS: 5 15:06:18 -228.272051 2.338956 BFGS: 6 15:06:18 -228.556355 2.317130 BFGS: 7 15:06:18 -228.834761 2.294927 BFGS: 8 15:06:19 -229.107800 2.272386 BFGS: 9 15:06:19 -229.375851 2.249535 BFGS: 10 15:06:19 -229.639195 2.226397 BFGS: 11 15:06:19 -229.898038 2.202986 BFGS: 12 15:06:19 -230.152537 2.179315 BFGS: 13 15:06:19 -230.402811 2.155392 BFGS: 14 15:06:19 -230.648955 2.131224 BFGS: 15 15:06:19 -230.891042 2.106816 BFGS: 16 15:06:19 -231.129130 2.082172 BFGS: 17 15:06:19 -231.363265 2.057293 BFGS: 18 15:06:19 -231.593485 2.032183 BFGS: 19 15:06:19 -231.819821 2.006842 BFGS: 20 15:06:19 -232.042297 1.981271 BFGS: 21 15:06:19 -232.260934 1.955471 BFGS: 22 15:06:19 -232.475747 1.929443 BFGS: 23 15:06:19 -232.686749 1.903185 BFGS: 24 15:06:19 -232.893949 1.876699 BFGS: 25 15:06:19 -233.097355 1.849985 BFGS: 26 15:06:19 -233.296970 1.823041 BFGS: 27 15:06:19 -233.492798 1.795868 BFGS: 28 15:06:19 -233.684837 1.768465 BFGS: 29 15:06:19 -233.873085 1.740833 BFGS: 30 15:06:19 -234.057540 1.712969 BFGS: 31 15:06:19 -234.238194 1.684873 BFGS: 32 15:06:19 -234.415041 1.656546 BFGS: 33 15:06:19 -234.588072 1.627985 BFGS: 34 15:06:19 -234.757276 1.599191 BFGS: 35 15:06:19 -234.922641 1.570162 BFGS: 36 15:06:19 -235.084156 1.540898 BFGS: 37 15:06:19 -235.241804 1.511398 BFGS: 38 15:06:19 -235.395573 1.481662 BFGS: 39 15:06:19 -235.545446 1.451688 BFGS: 40 15:06:19 -235.691407 1.421476 BFGS: 41 15:06:19 -235.833439 1.391027 BFGS: 42 15:06:19 -235.971525 1.360340 BFGS: 43 15:06:19 -236.105647 1.329414 BFGS: 44 15:06:19 -236.235788 1.298250 BFGS: 45 15:06:19 -236.361932 1.266848 BFGS: 46 15:06:19 -236.484060 1.235210 BFGS: 47 15:06:20 -236.602157 1.203335 BFGS: 48 15:06:20 -236.716206 1.171224 BFGS: 49 15:06:20 -236.826193 1.138880 BFGS: 50 15:06:20 -236.932103 1.106304 BFGS: 51 15:06:20 -237.033923 1.073498 BFGS: 52 15:06:20 -237.131643 1.040465 BFGS: 53 15:06:20 -237.225251 1.007207 BFGS: 54 15:06:20 -237.314739 0.973729 BFGS: 55 15:06:20 -237.400102 0.940034 BFGS: 56 15:06:20 -237.481336 0.906128 BFGS: 57 15:06:20 -237.558439 0.872017 BFGS: 58 15:06:20 -237.631414 0.837705 BFGS: 59 15:06:20 -237.700265 0.803202 BFGS: 60 15:06:20 -237.765001 0.768516 BFGS: 61 15:06:20 -237.825636 0.733657 BFGS: 62 15:06:20 -237.882189 0.698636 BFGS: 63 15:06:20 -237.934682 0.663466 BFGS: 64 15:06:20 -237.983146 0.628164 BFGS: 65 15:06:20 -238.027620 0.592746 BFGS: 66 15:06:20 -238.068152 0.557236 BFGS: 67 15:06:20 -238.104798 0.521658 BFGS: 68 15:06:21 -238.137632 0.486044 BFGS: 69 15:06:21 -238.166742 0.450430 BFGS: 70 15:06:21 -238.192237 0.414863 BFGS: 71 15:06:21 -238.214255 0.379404 BFGS: 72 15:06:21 -238.232970 0.344127 BFGS: 73 15:06:21 -238.248610 0.318619 BFGS: 74 15:06:21 -238.261478 0.346266 BFGS: 75 15:06:21 -238.271989 0.372403 BFGS: 76 15:06:21 -238.280726 0.396517 BFGS: 77 15:06:21 -238.288503 0.417886 BFGS: 78 15:06:21 -238.296347 0.435613 BFGS: 79 15:06:21 -238.305307 0.448858 BFGS: 80 15:06:21 -238.316173 0.457089 BFGS: 81 15:06:21 -238.329396 0.460091 BFGS: 82 15:06:21 -238.345168 0.457819 BFGS: 83 15:06:21 -238.363507 0.450278 BFGS: 84 15:06:21 -238.384318 0.437451 BFGS: 85 15:06:21 -238.406020 0.420423 BFGS: 86 15:06:22 -238.426762 0.401175 BFGS: 87 15:06:22 -238.446642 0.380226 BFGS: 88 15:06:22 -238.465675 0.357959 BFGS: 89 15:06:22 -238.483831 0.334670 BFGS: 90 15:06:22 -238.501064 0.310592 BFGS: 91 15:06:22 -238.517317 0.285917 BFGS: 92 15:06:23 -238.532539 0.260802 BFGS: 93 15:06:23 -238.546681 0.235376 BFGS: 94 15:06:23 -238.559701 0.209747 BFGS: 95 15:06:23 -238.571567 0.184007 BFGS: 96 15:06:23 -238.582251 0.158232 BFGS: 97 15:06:23 -238.591736 0.132491 BFGS: 98 15:06:23 -238.600008 0.114033 BFGS: 99 15:06:23 -238.607063 0.106836 BFGS: 100 15:06:23 -238.612906 0.098167 BFGS: 101 15:06:24 -238.617553 0.087667 BFGS: 102 15:06:24 -238.621054 0.074598 BFGS: 103 15:06:24 -238.623554 0.059047 BFGS: 104 15:06:24 -238.625048 0.056061 BFGS: 105 15:06:24 -238.627265 0.045886 BFGS: 106 15:06:24 -238.628988 0.031526 BFGS: 107 15:06:24 -238.629651 0.022267 BFGS: 108 15:06:24 -238.629857 0.019041 BFGS: 109 15:06:24 -238.630083 0.019716 BFGS: 110 15:06:24 -238.630573 0.024729 BFGS: 111 15:06:24 -238.631370 0.026123 BFGS: 112 15:06:24 -238.632293 0.019755 BFGS: 113 15:06:24 -238.632906 0.014019 BFGS: 114 15:06:24 -238.633162 0.008496 BFGS: 115 15:06:24 -238.633263 0.005236 BFGS: 116 15:06:24 -238.633308 0.004043 BFGS: 117 15:06:24 -238.633321 0.002996 BFGS: 118 15:06:24 -238.633325 0.002379 BFGS: 119 15:06:24 -238.633327 0.001919 BFGS: 120 15:06:24 -238.633329 0.001648 BFGS: 121 15:06:24 -238.633330 0.001700 BFGS: 122 15:06:24 -238.633331 0.001818 BFGS: 123 15:06:24 -238.633331 0.001896 BFGS: 124 15:06:24 -238.633331 0.001954 BFGS: 125 15:06:24 -238.633332 0.001909 BFGS: 126 15:06:24 -238.633332 0.001712 BFGS: 127 15:06:24 -238.633333 0.001397 BFGS: 128 15:06:24 -238.633334 0.001475 BFGS: 129 15:06:24 -238.633336 0.001311 BFGS: 130 15:06:24 -238.633338 0.000916 BFGS: 131 15:06:24 -238.633338 0.000528 BFGS: 132 15:06:24 -238.633339 0.000305 BFGS: 133 15:06:24 -238.633339 0.000228 BFGS: 134 15:06:24 -238.633339 0.000134 BFGS: 135 15:06:24 -238.633339 0.000053 BFGS: 136 15:06:24 -238.633339 0.000022 BFGS: 137 15:06:24 -238.633339 0.000013 BFGS: 138 15:06:24 -238.633339 0.000010 BFGS: 139 15:06:25 -238.633339 0.000005 BFGS: 140 15:06:25 -238.633339 0.000002 BFGS: 141 15:06:25 -238.633339 0.000002 BFGS: 142 15:06:25 -238.633339 0.000001 BFGS: 143 15:06:25 -238.633339 0.000001 BFGS: 144 15:06:25 -238.633339 0.000000 BFGS: 145 15:06:25 -238.633339 0.000000 BFGS: 146 15:06:25 -238.633339 0.000000 BFGS: 147 15:06:25 -238.633339 0.000000 BFGS: 148 15:06:25 -238.633339 0.000000 BFGS: 149 15:06:25 -238.633339 0.000000 BFGS: 150 15:06:25 -238.633339 0.000000 BFGS: 151 15:06:25 -238.633339 0.000000 BFGS: 152 15:06:25 -238.633339 0.000000 BFGS: 153 15:06:25 -238.633339 0.000000 Minimization converged after 153 steps. Maximum force component: 8.290207284914079e-09 eV/Angstrom Maximum stress component: 6.892586347743372e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.02121000e-36 3.38095236e-01 2.50000000e-01] [1.25579592e-35 6.61904764e-01 7.50000000e-01] [5.00000000e-01 8.38095236e-01 2.50000000e-01] [5.00000000e-01 1.61904764e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 3.33374196e-37] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 6.58173656e-37] [3.81771816e-37 1.66666667e-01 1.25834817e-01] [0.00000000e+00 8.33333333e-01 6.25834817e-01] [4.88919424e-37 1.66666667e-01 3.74165183e-01] [0.00000000e+00 8.33333333e-01 8.74165183e-01] [5.00000000e-01 6.66666667e-01 1.25834817e-01] [5.00000000e-01 3.33333333e-01 6.25834817e-01] [5.00000000e-01 6.66666667e-01 3.74165183e-01] [5.00000000e-01 3.33333333e-01 8.74165183e-01] [7.42857147e-01 8.09523822e-02 2.50000000e-01] [2.57142853e-01 9.19047618e-01 7.50000000e-01] [2.57142853e-01 8.09523822e-02 2.50000000e-01] [7.42857147e-01 9.19047618e-01 7.50000000e-01] [2.42857147e-01 5.80952382e-01 2.50000000e-01] [7.57142853e-01 4.19047618e-01 7.50000000e-01] [7.57142853e-01 5.80952382e-01 2.50000000e-01] [2.42857147e-01 4.19047618e-01 7.50000000e-01] [0.00000000e+00 5.00000000e-01 9.39559500e-02] [8.92273770e-37 5.00000000e-01 5.93955950e-01] [4.59177257e-38 5.00000000e-01 4.06044050e-01] [0.00000000e+00 5.00000000e-01 9.06044050e-01] [5.00000000e-01 7.90285615e-11 9.39559500e-02] [5.00000000e-01 1.00000000e+00 5.93955950e-01] [5.00000000e-01 7.90285615e-11 4.06044050e-01] [5.00000000e-01 1.00000000e+00 9.06044050e-01] [3.38878990e-37 1.66666667e-01 8.43683644e-01] [0.00000000e+00 8.33333333e-01 3.43683644e-01] [0.00000000e+00 1.66666667e-01 6.56316356e-01] [8.08009053e-37 8.33333333e-01 1.56316356e-01] [5.00000000e-01 6.66666667e-01 8.43683644e-01] [5.00000000e-01 3.33333333e-01 3.43683644e-01] [5.00000000e-01 6.66666667e-01 6.56316356e-01] [5.00000000e-01 3.33333333e-01 1.56316356e-01]] cellpar = Cell([[4.697418620143528, 2.6010638999949954e-38, 0.0], [4.2868178181288334e-37, 8.136167714512247, 0.0], [0.0, 0.0, 15.247969109189064]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.06357356e-46 -3.91656033e-09 0.00000000e+00] [ 2.06357356e-46 3.91656033e-09 9.39728650e-32] [-2.06357356e-46 -3.91656033e-09 0.00000000e+00] [ 2.06357356e-46 3.91656033e-09 -9.39728650e-32] [ 4.63201238e-31 1.47921864e-30 0.00000000e+00] [-6.94801857e-31 -3.84727054e-69 0.00000000e+00] [ 2.31600619e-30 1.05300310e-30 -7.51782920e-31] [ 9.26402476e-31 -1.00286010e-30 -1.64452514e-31] [-4.92151315e-31 2.40686424e-30 -4.69864325e-32] [ 2.11356437e-68 4.01144039e-31 0.00000000e+00] [-1.36789116e-30 8.02288079e-31 0.00000000e+00] [-1.85280495e-30 2.00572020e-31 1.87945730e-31] [ 8.09697477e-32 2.58267447e-09 -2.37273238e-09] [-5.79001548e-32 -2.58267447e-09 -2.37273238e-09] [ 1.44750387e-32 2.58267447e-09 2.37273238e-09] [-2.17125580e-32 -2.58267447e-09 2.37273238e-09] [ 5.79001548e-32 2.58267447e-09 -2.37273238e-09] [-5.79001548e-32 -2.58267447e-09 -2.37273238e-09] [ 1.36077025e-46 2.58267447e-09 2.37273238e-09] [-1.36077025e-46 -2.58267447e-09 2.37273238e-09] [-7.18898351e-09 1.39144846e-09 0.00000000e+00] [ 7.18898351e-09 -1.39144846e-09 9.39728650e-32] [ 7.18898351e-09 1.39144846e-09 0.00000000e+00] [-7.18898351e-09 -1.39144846e-09 1.40959297e-31] [-7.18898351e-09 1.39144846e-09 0.00000000e+00] [ 7.18898351e-09 -1.39144846e-09 9.39728650e-32] [ 7.18898351e-09 1.39144846e-09 0.00000000e+00] [-7.18898351e-09 -1.39144846e-09 4.69864325e-32] [-1.15800310e-31 -8.29020728e-09 -6.61303097e-09] [ 1.15800310e-31 8.29020728e-09 -6.61303097e-09] [-1.15800310e-31 -8.29020728e-09 6.61303097e-09] [ 4.36797883e-46 8.29020728e-09 6.61303097e-09] [-1.15800310e-31 -8.29020728e-09 -6.61303097e-09] [ 1.15800310e-31 8.29020728e-09 -6.61303097e-09] [-2.31600619e-31 -8.29020728e-09 6.61303097e-09] [ 4.36797883e-46 8.29020728e-09 6.61303097e-09] [-2.13501377e-46 -4.05215030e-09 -7.14491981e-09] [ 2.13501377e-46 4.05215030e-09 -7.14491981e-09] [ 5.79001548e-32 -4.05215030e-09 7.14491981e-09] [-5.79001548e-32 4.05215030e-09 7.14491981e-09] [-2.13501377e-46 -4.05215030e-09 -7.14491981e-09] [ 2.13501377e-46 4.05215030e-09 -7.14491981e-09] [-2.13501377e-46 -4.05215030e-09 7.14491981e-09] [-1.15800310e-31 4.05215030e-09 7.14491981e-09]] stress = [ 5.85655792e-11 -2.36889008e-11 6.89258635e-11 0.00000000e+00 0.00000000e+00 -6.83011946e-48] energy per atom = -4.971527889737334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC48_63_acdfg_2f, while relaxed is A2B_hP24_194_fgh_ef. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.