element(s): ['Al', 'Co'] AFLOW prototype label: A9B2_mP22_14_a4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4146', '0.82412423', '0.91583286', '148.617', '0.35885633', '0.019535541', '0.71865394', '0.16230259', '0.30015505', '0.30322891', '0.1340445', '0.65929562', '0.24118451', '0.46586215', '0.12841632', '0.36267522', '0.34486289', '0.69610656', '0.69561547'] model name: EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.64114367 0.01953554 0.64020239] [0.83769741 0.30015505 0.85907368] [0.8659555 0.65929562 0.89285999] [0.53413785 0.12841632 0.10318693] [0.65513711 0.69610656 0.64924742]] spacegroup = 14 cell = [[4.9375, 0, 0], [0, 7.7588, 0], [1.021410746173, 0, 8.5614866073365]] ========================================= Step Time Energy fmax BFGS: 0 12:42:43 -81.309609 0.475370 BFGS: 1 12:42:43 -81.331866 0.471952 BFGS: 2 12:42:43 -81.446486 0.410801 BFGS: 3 12:42:44 -81.500486 0.357016 BFGS: 4 12:42:44 -81.524178 0.322853 BFGS: 5 12:42:44 -81.553841 0.314364 BFGS: 6 12:42:44 -81.587633 0.239506 BFGS: 7 12:42:45 -81.620204 0.185089 BFGS: 8 12:42:45 -81.636670 0.182133 BFGS: 9 12:42:45 -81.643991 0.170728 BFGS: 10 12:42:45 -81.654979 0.156346 BFGS: 11 12:42:46 -81.663617 0.127601 BFGS: 12 12:42:46 -81.674577 0.174883 BFGS: 13 12:42:46 -81.680137 0.166515 BFGS: 14 12:42:46 -81.685397 0.140022 BFGS: 15 12:42:46 -81.691494 0.186895 BFGS: 16 12:42:47 -81.700326 0.189140 BFGS: 17 12:42:47 -81.710967 0.187639 BFGS: 18 12:42:47 -81.715018 0.181683 BFGS: 19 12:42:48 -81.725145 0.160796 BFGS: 20 12:42:48 -81.730997 0.140282 BFGS: 21 12:42:48 -81.736359 0.129569 BFGS: 22 12:42:48 -81.741447 0.127245 BFGS: 23 12:42:49 -81.746456 0.127186 BFGS: 24 12:42:49 -81.755361 0.143360 BFGS: 25 12:42:49 -81.762514 0.155628 BFGS: 26 12:42:50 -81.766770 0.165948 BFGS: 27 12:42:50 -81.774116 0.137131 BFGS: 28 12:42:50 -81.782654 0.118394 BFGS: 29 12:42:50 -81.787895 0.100136 BFGS: 30 12:42:51 -81.790999 0.074602 BFGS: 31 12:42:51 -81.792264 0.062701 BFGS: 32 12:42:51 -81.793165 0.060427 BFGS: 33 12:42:51 -81.795109 0.050615 BFGS: 34 12:42:52 -81.795294 0.122631 BFGS: 35 12:42:52 -81.795981 0.052828 BFGS: 36 12:42:52 -81.796470 0.046012 BFGS: 37 12:42:52 -81.796898 0.048247 BFGS: 38 12:42:53 -81.797007 0.113463 BFGS: 39 12:42:53 -81.797785 0.042407 BFGS: 40 12:42:53 -81.798309 0.038880 BFGS: 41 12:42:53 -81.798911 0.035923 BFGS: 42 12:42:54 -81.799315 0.034004 BFGS: 43 12:42:54 -81.799938 0.036105 BFGS: 44 12:42:54 -81.800876 0.051742 BFGS: 45 12:42:55 -81.801613 0.050548 BFGS: 46 12:42:55 -81.802094 0.037905 BFGS: 47 12:42:55 -81.802634 0.024681 BFGS: 48 12:42:55 -81.802813 0.029086 BFGS: 49 12:42:56 -81.802635 0.103909 BFGS: 50 12:42:56 -81.803128 0.024281 BFGS: 51 12:42:56 -81.803266 0.024348 BFGS: 52 12:42:56 -81.802322 0.089387 BFGS: 53 12:42:57 -81.803196 0.066517 BFGS: 54 12:42:57 -81.803714 0.052062 BFGS: 55 12:42:57 -81.803963 0.053058 BFGS: 56 12:42:57 -81.799115 0.148867 BFGS: 57 12:42:57 -81.803508 0.022253 BFGS: 58 12:42:58 -81.804105 0.115319 BFGS: 59 12:42:58 -81.804176 0.047877 BFGS: 60 12:42:58 -81.804471 0.048826 BFGS: 61 12:42:58 -81.803232 0.041525 BFGS: 62 12:42:59 -81.804295 0.119656 BFGS: 63 12:42:59 -81.801092 0.105029 BFGS: 64 12:42:59 -81.804639 0.038426 BFGS: 65 12:43:00 -81.804438 0.120441 BFGS: 66 12:43:00 -81.804810 0.039729 BFGS: 67 12:43:00 -81.804839 0.022638 BFGS: 68 12:43:00 -81.804922 0.013147 BFGS: 69 12:43:00 -81.805005 0.022453 BFGS: 70 12:43:01 -81.805047 0.022681 BFGS: 71 12:43:01 -81.805100 0.018452 BFGS: 72 12:43:01 -81.805137 0.014226 BFGS: 73 12:43:01 -81.805205 0.010894 BFGS: 74 12:43:02 -81.805234 0.013241 BFGS: 75 12:43:02 -81.805265 0.022042 BFGS: 76 12:43:02 -81.805301 0.028485 BFGS: 77 12:43:02 -81.805336 0.027679 BFGS: 78 12:43:02 -81.805370 0.016553 BFGS: 79 12:43:03 -81.805391 0.005913 BFGS: 80 12:43:03 -81.805399 0.013636 BFGS: 81 12:43:03 -81.805406 0.010849 BFGS: 82 12:43:03 -81.805416 0.005397 BFGS: 83 12:43:04 -81.805431 0.011244 BFGS: 84 12:43:04 -81.805527 0.049654 BFGS: 85 12:43:04 -81.805963 0.095078 BFGS: 86 12:43:04 -81.790127 0.174740 BFGS: 87 12:43:04 -81.804411 0.061061 BFGS: 88 12:43:05 -81.805155 0.085059 BFGS: 89 12:43:05 -81.805929 0.121249 BFGS: 90 12:43:05 -81.805512 0.051786 BFGS: 91 12:43:05 -81.805938 0.098688 BFGS: 92 12:43:05 -81.805505 0.130981 BFGS: 93 12:43:06 -81.806006 0.123930 BFGS: 94 12:43:06 -81.794611 0.185765 BFGS: 95 12:43:06 -81.803802 0.124632 BFGS: 96 12:43:06 -81.803939 0.110335 BFGS: 97 12:43:07 -81.804866 0.099613 BFGS: 98 12:43:07 -81.806236 0.157084 BFGS: 99 12:43:07 -81.805907 0.114328 BFGS: 100 12:43:07 -81.806075 0.082359 BFGS: 101 12:43:07 -81.806232 0.038463 BFGS: 102 12:43:07 -81.806264 0.032479 BFGS: 103 12:43:08 -81.806312 0.025236 BFGS: 104 12:43:08 -81.806332 0.019881 BFGS: 105 12:43:08 -81.806344 0.010403 BFGS: 106 12:43:09 -81.806348 0.007831 BFGS: 107 12:43:09 -81.806353 0.005587 BFGS: 108 12:43:09 -81.806356 0.004233 BFGS: 109 12:43:09 -81.806357 0.003628 BFGS: 110 12:43:09 -81.806357 0.003731 BFGS: 111 12:43:09 -81.806358 0.004047 BFGS: 112 12:43:10 -81.806359 0.003752 BFGS: 113 12:43:10 -81.806359 0.002457 BFGS: 114 12:43:10 -81.806360 0.001847 BFGS: 115 12:43:10 -81.806360 0.002194 BFGS: 116 12:43:10 -81.806361 0.002066 BFGS: 117 12:43:10 -81.806361 0.001646 BFGS: 118 12:43:11 -81.806361 0.001630 BFGS: 119 12:43:11 -81.806361 0.001334 BFGS: 120 12:43:11 -81.806362 0.001158 BFGS: 121 12:43:11 -81.806362 0.001127 BFGS: 122 12:43:12 -81.806362 0.001070 BFGS: 123 12:43:12 -81.806362 0.001035 BFGS: 124 12:43:12 -81.806362 0.000991 BFGS: 125 12:43:12 -81.806362 0.000933 BFGS: 126 12:43:12 -81.806362 0.000845 BFGS: 127 12:43:13 -81.806362 0.000765 BFGS: 128 12:43:13 -81.806363 0.000768 BFGS: 129 12:43:13 -81.806363 0.000738 BFGS: 130 12:43:13 -81.806363 0.000770 BFGS: 131 12:43:13 -81.806363 0.000784 BFGS: 132 12:43:14 -81.806363 0.000478 BFGS: 133 12:43:14 -81.806363 0.000428 BFGS: 134 12:43:14 -81.806363 0.000418 BFGS: 135 12:43:14 -81.806363 0.000452 BFGS: 136 12:43:14 -81.806363 0.000478 BFGS: 137 12:43:15 -81.806363 0.000480 BFGS: 138 12:43:15 -81.806363 0.000468 BFGS: 139 12:43:15 -81.806363 0.000459 BFGS: 140 12:43:15 -81.806363 0.000449 BFGS: 141 12:43:15 -81.806363 0.000444 BFGS: 142 12:43:15 -81.806363 0.000443 BFGS: 143 12:43:16 -81.806363 0.000447 BFGS: 144 12:43:16 -81.806363 0.000452 BFGS: 145 12:43:16 -81.806363 0.000456 BFGS: 146 12:43:16 -81.806363 0.000458 BFGS: 147 12:43:17 -81.806363 0.000459 BFGS: 148 12:43:17 -81.806363 0.000460 BFGS: 149 12:43:17 -81.806363 0.000461 BFGS: 150 12:43:17 -81.806363 0.000463 BFGS: 151 12:43:17 -81.806363 0.000465 BFGS: 152 12:43:17 -81.806363 0.000468 BFGS: 153 12:43:18 -81.806363 0.000473 BFGS: 154 12:43:18 -81.806363 0.000479 BFGS: 155 12:43:18 -81.806363 0.000487 BFGS: 156 12:43:19 -81.806363 0.000491 BFGS: 157 12:43:19 -81.806363 0.000477 BFGS: 158 12:43:19 -81.806363 0.000481 BFGS: 159 12:43:20 -81.806363 0.000470 BFGS: 160 12:43:20 -81.806363 0.000280 BFGS: 161 12:43:20 -81.806363 0.000084 BFGS: 162 12:43:21 -81.806363 0.000013 BFGS: 163 12:43:21 -81.806363 0.000003 BFGS: 164 12:43:21 -81.806363 0.000001 BFGS: 165 12:43:21 -81.806363 0.000000 BFGS: 166 12:43:22 -81.806363 0.000000 BFGS: 167 12:43:22 -81.806363 0.000000 BFGS: 168 12:43:22 -81.806363 0.000000 Minimization converged after 168 steps. Maximum force component: 4.645469740978923e-09 eV/Angstrom Maximum stress component: 1.3242710851611248e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.87734125e-16 5.00000000e-01 5.00000000e-01] [6.06053783e-01 1.83138591e-02 6.42930234e-01] [3.93946217e-01 5.18313859e-01 8.57069766e-01] [3.93946217e-01 9.81686141e-01 3.57069766e-01] [6.06053783e-01 4.81686141e-01 1.42930234e-01] [8.26331363e-01 2.81454485e-01 8.34361191e-01] [1.73668637e-01 7.81454485e-01 6.65638809e-01] [1.73668637e-01 7.18545515e-01 1.65638809e-01] [8.26331363e-01 2.18545515e-01 3.34361191e-01] [8.91887358e-01 6.48528811e-01 9.12953379e-01] [1.08112642e-01 1.48528811e-01 5.87046621e-01] [1.08112642e-01 3.51471189e-01 8.70466206e-02] [8.91887358e-01 8.51471189e-01 4.12953379e-01] [5.16655724e-01 1.32062527e-01 9.58273649e-02] [4.83344276e-01 6.32062527e-01 4.04172635e-01] [4.83344276e-01 8.67937473e-01 9.04172635e-01] [5.16655724e-01 3.67937473e-01 5.95827365e-01] [6.76670825e-01 6.91824747e-01 6.59800909e-01] [3.23329175e-01 1.91824747e-01 8.40199091e-01] [3.23329175e-01 3.08175253e-01 3.40199091e-01] [6.76670825e-01 8.08175253e-01 1.59800909e-01]] cellpar = Cell([[5.017278103184237, 2.3304863638743217e-18, -0.1256945053400347], [3.550517489894532e-18, 7.613567112557409, -5.406325973282403e-18], [0.798259055307523, -5.662420423069115e-18, 8.776267679230074]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.13925375e-10 -6.46649392e-10 5.38636221e-10] [ 6.13925375e-10 -6.46649392e-10 -5.38636221e-10] [ 6.13925375e-10 6.46649392e-10 -5.38636221e-10] [-6.13925375e-10 6.46649392e-10 5.38636221e-10] [-1.00940206e-09 1.50019128e-09 -3.91508989e-10] [ 1.00940206e-09 1.50019128e-09 3.91508989e-10] [ 1.00940206e-09 -1.50019128e-09 3.91508989e-10] [-1.00940206e-09 -1.50019128e-09 -3.91508989e-10] [-5.96896046e-10 -4.25817804e-10 -2.06430142e-13] [ 5.96896046e-10 -4.25817804e-10 2.06430142e-13] [ 5.96896046e-10 4.25817804e-10 2.06430142e-13] [-5.96896046e-10 4.25817804e-10 -2.06430142e-13] [ 5.75461577e-10 -3.26726282e-09 5.44754644e-10] [-5.75461577e-10 -3.26726282e-09 -5.44754644e-10] [-5.75461577e-10 3.26726282e-09 -5.44754644e-10] [ 5.75461577e-10 3.26726282e-09 5.44754644e-10] [-1.08048644e-09 -4.64546974e-09 -1.86091351e-10] [ 1.08048644e-09 -4.64546974e-09 1.86091351e-10] [ 1.08048644e-09 4.64546974e-09 1.86091351e-10] [-1.08048644e-09 4.64546974e-09 -1.86091351e-10]] stress = [ 2.31106430e-11 1.32427109e-10 3.47783564e-11 -1.94011324e-29 2.39636590e-11 1.28252673e-28] energy per atom = -3.718471066123621 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0