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 17:02:34 -81.309609 0.475370 BFGS: 1 17:02:34 -81.331866 0.471952 BFGS: 2 17:02:35 -81.446486 0.410801 BFGS: 3 17:02:35 -81.500486 0.357016 BFGS: 4 17:02:35 -81.524178 0.322853 BFGS: 5 17:02:35 -81.553841 0.314364 BFGS: 6 17:02:35 -81.587633 0.239506 BFGS: 7 17:02:35 -81.620204 0.185089 BFGS: 8 17:02:35 -81.636670 0.182133 BFGS: 9 17:02:35 -81.643991 0.170728 BFGS: 10 17:02:35 -81.654979 0.156346 BFGS: 11 17:02:35 -81.663617 0.127601 BFGS: 12 17:02:35 -81.674577 0.174883 BFGS: 13 17:02:36 -81.680137 0.166515 BFGS: 14 17:02:36 -81.685397 0.140022 BFGS: 15 17:02:36 -81.691494 0.186895 BFGS: 16 17:02:36 -81.700326 0.189140 BFGS: 17 17:02:36 -81.710967 0.187639 BFGS: 18 17:02:36 -81.715018 0.181683 BFGS: 19 17:02:36 -81.725145 0.160796 BFGS: 20 17:02:36 -81.730997 0.140282 BFGS: 21 17:02:36 -81.736359 0.129569 BFGS: 22 17:02:36 -81.741447 0.127245 BFGS: 23 17:02:36 -81.746456 0.127186 BFGS: 24 17:02:37 -81.755361 0.143360 BFGS: 25 17:02:37 -81.762514 0.155628 BFGS: 26 17:02:37 -81.766770 0.165948 BFGS: 27 17:02:37 -81.774116 0.137131 BFGS: 28 17:02:37 -81.782654 0.118394 BFGS: 29 17:02:37 -81.787895 0.100136 BFGS: 30 17:02:37 -81.790999 0.074602 BFGS: 31 17:02:37 -81.792264 0.062701 BFGS: 32 17:02:37 -81.793165 0.060427 BFGS: 33 17:02:37 -81.795109 0.050615 BFGS: 34 17:02:37 -81.795294 0.122631 BFGS: 35 17:02:38 -81.795981 0.052828 BFGS: 36 17:02:38 -81.796470 0.046012 BFGS: 37 17:02:38 -81.796898 0.048247 BFGS: 38 17:02:38 -81.797007 0.113463 BFGS: 39 17:02:38 -81.797785 0.042407 BFGS: 40 17:02:38 -81.798309 0.038880 BFGS: 41 17:02:38 -81.798911 0.035923 BFGS: 42 17:02:38 -81.799315 0.034004 BFGS: 43 17:02:39 -81.799938 0.036105 BFGS: 44 17:02:39 -81.800876 0.051742 BFGS: 45 17:02:39 -81.801613 0.050548 BFGS: 46 17:02:39 -81.802094 0.037905 BFGS: 47 17:02:40 -81.802634 0.024681 BFGS: 48 17:02:40 -81.802813 0.029086 BFGS: 49 17:02:40 -81.802635 0.103909 BFGS: 50 17:02:40 -81.803128 0.024281 BFGS: 51 17:02:41 -81.803266 0.024348 BFGS: 52 17:02:41 -81.802322 0.089387 BFGS: 53 17:02:41 -81.803196 0.066517 BFGS: 54 17:02:41 -81.803714 0.052062 BFGS: 55 17:02:42 -81.803963 0.053058 BFGS: 56 17:02:42 -81.799115 0.148867 BFGS: 57 17:02:42 -81.803508 0.022253 BFGS: 58 17:02:42 -81.804105 0.115319 BFGS: 59 17:02:42 -81.804176 0.047878 BFGS: 60 17:02:42 -81.804471 0.048828 BFGS: 61 17:02:42 -81.803231 0.041528 BFGS: 62 17:02:43 -81.804295 0.119652 BFGS: 63 17:02:43 -81.801092 0.105050 BFGS: 64 17:02:43 -81.804639 0.038436 BFGS: 65 17:02:43 -81.804438 0.120449 BFGS: 66 17:02:43 -81.804810 0.039708 BFGS: 67 17:02:43 -81.804839 0.022631 BFGS: 68 17:02:43 -81.804922 0.013154 BFGS: 69 17:02:44 -81.805005 0.022445 BFGS: 70 17:02:44 -81.805047 0.022681 BFGS: 71 17:02:44 -81.805100 0.018459 BFGS: 72 17:02:44 -81.805137 0.014235 BFGS: 73 17:02:45 -81.805205 0.010896 BFGS: 74 17:02:45 -81.805234 0.013220 BFGS: 75 17:02:45 -81.805265 0.022043 BFGS: 76 17:02:45 -81.805301 0.028512 BFGS: 77 17:02:46 -81.805336 0.027688 BFGS: 78 17:02:46 -81.805370 0.016495 BFGS: 79 17:02:47 -81.805391 0.005885 BFGS: 80 17:02:47 -81.805399 0.013479 BFGS: 81 17:02:47 -81.805406 0.010960 BFGS: 82 17:02:47 -81.805416 0.005490 BFGS: 83 17:02:48 -81.805432 0.012238 BFGS: 84 17:02:48 -81.805542 0.053189 BFGS: 85 17:02:48 -81.806010 0.086316 BFGS: 86 17:02:48 -81.787806 0.171606 BFGS: 87 17:02:49 -81.804232 0.061396 BFGS: 88 17:02:49 -81.805391 0.048754 BFGS: 89 17:02:49 -81.805580 0.137699 BFGS: 90 17:02:49 -81.805827 0.101029 BFGS: 91 17:02:50 -81.806087 0.089620 BFGS: 92 17:02:50 -81.806138 0.064649 BFGS: 93 17:02:50 -81.806153 0.057030 BFGS: 94 17:02:50 -81.806169 0.049305 BFGS: 95 17:02:50 -81.806178 0.048525 BFGS: 96 17:02:50 -81.806195 0.049247 BFGS: 97 17:02:51 -81.806208 0.049209 BFGS: 98 17:02:52 -81.806218 0.047875 BFGS: 99 17:02:52 -81.806224 0.046351 BFGS: 100 17:02:52 -81.806228 0.045523 BFGS: 101 17:02:53 -81.806234 0.044678 BFGS: 102 17:02:53 -81.806238 0.044982 BFGS: 103 17:02:54 -81.806241 0.046010 BFGS: 104 17:02:54 -81.806243 0.046677 BFGS: 105 17:02:55 -81.806247 0.046656 BFGS: 106 17:02:55 -81.806249 0.045408 BFGS: 107 17:02:55 -81.806251 0.043861 BFGS: 108 17:02:55 -81.806252 0.042585 BFGS: 109 17:02:56 -81.806253 0.041371 BFGS: 110 17:02:56 -81.806254 0.040615 BFGS: 111 17:02:56 -81.806255 0.040637 BFGS: 112 17:02:56 -81.806256 0.041259 BFGS: 113 17:02:57 -81.806256 0.041811 BFGS: 114 17:02:57 -81.806257 0.042247 BFGS: 115 17:02:57 -81.806258 0.042408 BFGS: 116 17:02:57 -81.806258 0.042079 BFGS: 117 17:02:57 -81.806258 0.041505 BFGS: 118 17:02:58 -81.806259 0.040997 BFGS: 119 17:02:58 -81.806259 0.040394 BFGS: 120 17:02:58 -81.806260 0.039579 BFGS: 121 17:02:59 -81.806261 0.038333 BFGS: 122 17:02:59 -81.806264 0.036825 BFGS: 123 17:02:59 -81.806266 0.035868 BFGS: 124 17:02:59 -81.806268 0.036084 BFGS: 125 17:02:59 -81.806268 0.036530 BFGS: 126 17:02:59 -81.806268 0.036737 BFGS: 127 17:03:00 -81.806268 0.036731 BFGS: 128 17:03:00 -81.806268 0.036406 BFGS: 129 17:03:00 -81.806268 0.036020 BFGS: 130 17:03:00 -81.806268 0.035796 BFGS: 131 17:03:00 -81.806268 0.035632 BFGS: 132 17:03:00 -81.806268 0.035539 BFGS: 133 17:03:00 -81.806268 0.035412 BFGS: 134 17:03:00 -81.806268 0.035308 BFGS: 135 17:03:00 -81.806269 0.035298 BFGS: 136 17:03:00 -81.806269 0.035457 BFGS: 137 17:03:00 -81.806269 0.035646 BFGS: 138 17:03:00 -81.806269 0.035721 BFGS: 139 17:03:01 -81.806269 0.035747 BFGS: 140 17:03:01 -81.806269 0.035768 BFGS: 141 17:03:01 -81.806269 0.035783 BFGS: 142 17:03:01 -81.806269 0.035801 BFGS: 143 17:03:01 -81.806269 0.035814 BFGS: 144 17:03:01 -81.806269 0.035808 BFGS: 145 17:03:01 -81.806269 0.035740 BFGS: 146 17:03:01 -81.806270 0.035489 BFGS: 147 17:03:01 -81.806272 0.034736 BFGS: 148 17:03:01 -81.806277 0.032695 BFGS: 149 17:03:01 -81.806289 0.026971 BFGS: 150 17:03:01 -81.806304 0.020816 BFGS: 151 17:03:01 -81.806320 0.014855 BFGS: 152 17:03:01 -81.806337 0.009394 BFGS: 153 17:03:01 -81.806353 0.005516 BFGS: 154 17:03:01 -81.806363 0.002342 BFGS: 155 17:03:01 -81.806363 0.000528 BFGS: 156 17:03:01 -81.806363 0.000076 BFGS: 157 17:03:01 -81.806363 0.000017 BFGS: 158 17:03:01 -81.806363 0.000007 BFGS: 159 17:03:01 -81.806363 0.000001 BFGS: 160 17:03:01 -81.806363 0.000000 BFGS: 161 17:03:01 -81.806363 0.000000 BFGS: 162 17:03:01 -81.806363 0.000000 BFGS: 163 17:03:01 -81.806363 0.000000 Minimization converged after 163 steps. Maximum force component: 2.0069848935978106e-09 eV/Angstrom Maximum stress component: 5.5056293142500576e-11 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. 0. 0. ] [1. 0.5 0.5 ] [0.60605378 0.01831386 0.64293023] [0.39394622 0.51831386 0.85706977] [0.39394622 0.98168614 0.35706977] [0.60605378 0.48168614 0.14293023] [0.82633136 0.28145448 0.83436119] [0.17366864 0.78145448 0.66563881] [0.17366864 0.71854552 0.16563881] [0.82633136 0.21854552 0.33436119] [0.89188736 0.64852881 0.91295338] [0.10811264 0.14852881 0.58704662] [0.10811264 0.35147119 0.08704662] [0.89188736 0.85147119 0.41295338] [0.51665572 0.13206253 0.09582736] [0.48334428 0.63206253 0.40417264] [0.48334428 0.86793747 0.90417264] [0.51665572 0.36793747 0.59582736] [0.67667082 0.69182475 0.65980091] [0.32332918 0.19182475 0.84019909] [0.32332918 0.30817525 0.34019909] [0.67667082 0.80817525 0.15980091]] cellpar = Cell([[5.018508105980503, 8.9521202972135e-20, -0.05877977258301003], [2.627177174357807e-19, 7.6135671124413395, -4.887367140888118e-18], [0.6811597820748936, -5.3415657082853076e-18, 8.786131870683077]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.68162749e-10 -2.29482773e-10 -8.82325438e-10] [-6.68162749e-10 -2.29482773e-10 8.82325438e-10] [-6.68162749e-10 2.29482773e-10 8.82325438e-10] [ 6.68162749e-10 2.29482773e-10 -8.82325438e-10] [ 1.10209150e-10 2.00698489e-09 -1.03827562e-09] [-1.10209150e-10 2.00698489e-09 1.03827562e-09] [-1.10209150e-10 -2.00698489e-09 1.03827562e-09] [ 1.10209150e-10 -2.00698489e-09 -1.03827562e-09] [ 1.37189625e-09 -8.98133438e-10 -1.98616021e-09] [-1.37189625e-09 -8.98133438e-10 1.98616021e-09] [-1.37189625e-09 8.98133438e-10 1.98616021e-09] [ 1.37189625e-09 8.98133438e-10 -1.98616021e-09] [-1.26410433e-09 1.02136328e-09 -1.61118324e-09] [ 1.26410433e-09 1.02136328e-09 1.61118324e-09] [ 1.26410433e-09 -1.02136328e-09 1.61118324e-09] [-1.26410433e-09 -1.02136328e-09 -1.61118324e-09] [ 1.00116626e-09 -1.78136193e-10 1.21263500e-09] [-1.00116626e-09 -1.78136193e-10 -1.21263500e-09] [-1.00116626e-09 1.78136193e-10 -1.21263500e-09] [ 1.00116626e-09 1.78136193e-10 1.21263500e-09]] stress = [-4.09718742e-11 -5.50562931e-11 -3.29690347e-11 -9.74875808e-31 3.66182743e-11 -3.05047631e-30] energy per atom = -3.7184710661236426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0