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 17:10:21 -81.309609 0.4754 BFGS: 1 17:10:21 -81.331866 0.4720 BFGS: 2 17:10:21 -81.446486 0.4108 BFGS: 3 17:10:21 -81.500486 0.3570 BFGS: 4 17:10:21 -81.524178 0.3229 BFGS: 5 17:10:21 -81.553841 0.3144 BFGS: 6 17:10:21 -81.587633 0.2395 BFGS: 7 17:10:21 -81.620204 0.1851 BFGS: 8 17:10:21 -81.636670 0.1821 BFGS: 9 17:10:21 -81.643991 0.1707 BFGS: 10 17:10:21 -81.654979 0.1563 BFGS: 11 17:10:21 -81.663617 0.1276 BFGS: 12 17:10:21 -81.674577 0.1749 BFGS: 13 17:10:21 -81.680137 0.1665 BFGS: 14 17:10:21 -81.685397 0.1400 BFGS: 15 17:10:21 -81.691494 0.1869 BFGS: 16 17:10:21 -81.700326 0.1891 BFGS: 17 17:10:21 -81.710967 0.1876 BFGS: 18 17:10:21 -81.715018 0.1817 BFGS: 19 17:10:21 -81.725145 0.1608 BFGS: 20 17:10:21 -81.730997 0.1403 BFGS: 21 17:10:21 -81.736359 0.1296 BFGS: 22 17:10:21 -81.741447 0.1272 BFGS: 23 17:10:21 -81.746456 0.1272 BFGS: 24 17:10:21 -81.755361 0.1434 BFGS: 25 17:10:21 -81.762514 0.1556 BFGS: 26 17:10:21 -81.766770 0.1659 BFGS: 27 17:10:21 -81.774116 0.1371 BFGS: 28 17:10:21 -81.782654 0.1184 BFGS: 29 17:10:21 -81.787895 0.1001 BFGS: 30 17:10:21 -81.790999 0.0746 BFGS: 31 17:10:21 -81.792264 0.0627 BFGS: 32 17:10:21 -81.793165 0.0604 BFGS: 33 17:10:21 -81.795109 0.0506 BFGS: 34 17:10:21 -81.795294 0.1226 BFGS: 35 17:10:21 -81.795981 0.0528 BFGS: 36 17:10:21 -81.796470 0.0460 BFGS: 37 17:10:21 -81.796898 0.0482 BFGS: 38 17:10:21 -81.797007 0.1135 BFGS: 39 17:10:21 -81.797785 0.0424 BFGS: 40 17:10:21 -81.798309 0.0389 BFGS: 41 17:10:22 -81.798911 0.0359 BFGS: 42 17:10:22 -81.799315 0.0340 BFGS: 43 17:10:22 -81.799938 0.0361 BFGS: 44 17:10:22 -81.800876 0.0517 BFGS: 45 17:10:22 -81.801613 0.0505 BFGS: 46 17:10:22 -81.802094 0.0379 BFGS: 47 17:10:22 -81.802634 0.0247 BFGS: 48 17:10:22 -81.802813 0.0291 BFGS: 49 17:10:22 -81.802635 0.1039 BFGS: 50 17:10:22 -81.803128 0.0243 BFGS: 51 17:10:22 -81.803266 0.0243 BFGS: 52 17:10:22 -81.802322 0.0894 BFGS: 53 17:10:22 -81.803196 0.0665 BFGS: 54 17:10:22 -81.803714 0.0521 BFGS: 55 17:10:22 -81.803963 0.0531 BFGS: 56 17:10:22 -81.799115 0.1489 BFGS: 57 17:10:22 -81.803508 0.0223 BFGS: 58 17:10:22 -81.804105 0.1153 BFGS: 59 17:10:22 -81.804176 0.0479 BFGS: 60 17:10:22 -81.804471 0.0488 BFGS: 61 17:10:22 -81.803232 0.0415 BFGS: 62 17:10:22 -81.804295 0.1197 BFGS: 63 17:10:22 -81.801092 0.1050 BFGS: 64 17:10:22 -81.804639 0.0384 BFGS: 65 17:10:22 -81.804438 0.1204 BFGS: 66 17:10:22 -81.804810 0.0397 BFGS: 67 17:10:22 -81.804839 0.0226 BFGS: 68 17:10:22 -81.804922 0.0131 BFGS: 69 17:10:22 -81.805005 0.0225 BFGS: 70 17:10:22 -81.805047 0.0227 BFGS: 71 17:10:22 -81.805100 0.0185 BFGS: 72 17:10:22 -81.805137 0.0142 BFGS: 73 17:10:22 -81.805205 0.0109 BFGS: 74 17:10:22 -81.805234 0.0132 BFGS: 75 17:10:22 -81.805265 0.0220 BFGS: 76 17:10:22 -81.805301 0.0285 BFGS: 77 17:10:22 -81.805336 0.0277 BFGS: 78 17:10:22 -81.805370 0.0166 BFGS: 79 17:10:22 -81.805391 0.0059 BFGS: 80 17:10:22 -81.805399 0.0136 BFGS: 81 17:10:22 -81.805406 0.0108 BFGS: 82 17:10:22 -81.805416 0.0054 BFGS: 83 17:10:22 -81.805431 0.0112 BFGS: 84 17:10:22 -81.805527 0.0497 BFGS: 85 17:10:22 -81.805963 0.0951 BFGS: 86 17:10:22 -81.790127 0.1747 BFGS: 87 17:10:22 -81.804411 0.0611 BFGS: 88 17:10:22 -81.805155 0.0851 BFGS: 89 17:10:22 -81.805929 0.1212 BFGS: 90 17:10:22 -81.805512 0.0518 BFGS: 91 17:10:22 -81.805938 0.0987 BFGS: 92 17:10:23 -81.805505 0.1310 BFGS: 93 17:10:23 -81.806006 0.1239 BFGS: 94 17:10:23 -81.794611 0.1858 BFGS: 95 17:10:23 -81.803802 0.1246 BFGS: 96 17:10:23 -81.803939 0.1103 BFGS: 97 17:10:23 -81.804866 0.0996 BFGS: 98 17:10:23 -81.806236 0.1571 BFGS: 99 17:10:23 -81.805907 0.1143 BFGS: 100 17:10:23 -81.806075 0.0824 BFGS: 101 17:10:23 -81.806232 0.0385 BFGS: 102 17:10:23 -81.806264 0.0325 BFGS: 103 17:10:23 -81.806312 0.0252 BFGS: 104 17:10:23 -81.806332 0.0199 BFGS: 105 17:10:23 -81.806344 0.0104 BFGS: 106 17:10:23 -81.806348 0.0078 BFGS: 107 17:10:23 -81.806353 0.0056 BFGS: 108 17:10:23 -81.806356 0.0042 BFGS: 109 17:10:23 -81.806357 0.0036 BFGS: 110 17:10:23 -81.806357 0.0037 BFGS: 111 17:10:23 -81.806358 0.0040 BFGS: 112 17:10:23 -81.806359 0.0038 BFGS: 113 17:10:23 -81.806359 0.0025 BFGS: 114 17:10:23 -81.806360 0.0018 BFGS: 115 17:10:23 -81.806360 0.0022 BFGS: 116 17:10:23 -81.806361 0.0021 BFGS: 117 17:10:23 -81.806361 0.0016 BFGS: 118 17:10:23 -81.806361 0.0016 BFGS: 119 17:10:23 -81.806361 0.0013 BFGS: 120 17:10:23 -81.806362 0.0012 BFGS: 121 17:10:23 -81.806362 0.0011 BFGS: 122 17:10:23 -81.806362 0.0011 BFGS: 123 17:10:23 -81.806362 0.0010 BFGS: 124 17:10:23 -81.806362 0.0010 BFGS: 125 17:10:23 -81.806362 0.0009 BFGS: 126 17:10:23 -81.806362 0.0008 BFGS: 127 17:10:23 -81.806362 0.0008 BFGS: 128 17:10:23 -81.806363 0.0008 BFGS: 129 17:10:24 -81.806363 0.0007 BFGS: 130 17:10:24 -81.806363 0.0008 BFGS: 131 17:10:24 -81.806363 0.0008 BFGS: 132 17:10:24 -81.806363 0.0005 BFGS: 133 17:10:24 -81.806363 0.0004 BFGS: 134 17:10:24 -81.806363 0.0004 BFGS: 135 17:10:24 -81.806363 0.0005 BFGS: 136 17:10:24 -81.806363 0.0005 BFGS: 137 17:10:24 -81.806363 0.0005 BFGS: 138 17:10:24 -81.806363 0.0005 BFGS: 139 17:10:24 -81.806363 0.0005 BFGS: 140 17:10:24 -81.806363 0.0004 BFGS: 141 17:10:24 -81.806363 0.0004 BFGS: 142 17:10:24 -81.806363 0.0004 BFGS: 143 17:10:24 -81.806363 0.0004 BFGS: 144 17:10:24 -81.806363 0.0005 BFGS: 145 17:10:24 -81.806363 0.0005 BFGS: 146 17:10:24 -81.806363 0.0005 BFGS: 147 17:10:24 -81.806363 0.0005 BFGS: 148 17:10:24 -81.806363 0.0005 BFGS: 149 17:10:24 -81.806363 0.0005 BFGS: 150 17:10:24 -81.806363 0.0005 BFGS: 151 17:10:24 -81.806363 0.0005 BFGS: 152 17:10:24 -81.806363 0.0005 BFGS: 153 17:10:24 -81.806363 0.0005 BFGS: 154 17:10:24 -81.806363 0.0005 BFGS: 155 17:10:24 -81.806363 0.0005 BFGS: 156 17:10:24 -81.806363 0.0005 BFGS: 157 17:10:24 -81.806363 0.0005 BFGS: 158 17:10:24 -81.806363 0.0005 BFGS: 159 17:10:24 -81.806363 0.0005 BFGS: 160 17:10:24 -81.806363 0.0003 BFGS: 161 17:10:25 -81.806363 0.0001 BFGS: 162 17:10:25 -81.806363 0.0000 BFGS: 163 17:10:25 -81.806363 0.0000 BFGS: 164 17:10:25 -81.806363 0.0000 BFGS: 165 17:10:25 -81.806363 0.0000 BFGS: 166 17:10:25 -81.806363 0.0000 BFGS: 167 17:10:25 -81.806363 0.0000 BFGS: 168 17:10:25 -81.806363 0.0000 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