element(s): ['Mg', 'Zn'] AFLOW prototype label: AB_oI48_44_6c_abc2de Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'y10', 'z10', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.8808', '0.29504832', '0.512986', '0.82579707', '0.33061191', '0.40893489', '0.33261187', '0.90747434', '0.33403107', '0.65742445', '0.66652847', '0.15862064', '0.66657367', '0.87636701', '0.99926313', '0.37362123', '0.00059122686', '0.75205878', '0.17185332', '0.25831799', '0.089108151', '0.7578478', '0.58437782', '0.74847228', '0.2417874', '0.41342839'] model name: EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[4.0893489e-01 0.0000000e+00 3.3261187e-01] [9.0747434e-01 0.0000000e+00 3.3403107e-01] [6.5742445e-01 0.0000000e+00 6.6652847e-01] [1.5862064e-01 0.0000000e+00 6.6657367e-01] [8.7636701e-01 0.0000000e+00 9.9926313e-01] [3.7362123e-01 0.0000000e+00 5.9122686e-04] [0.0000000e+00 0.0000000e+00 8.2579707e-01] [0.0000000e+00 5.0000000e-01 3.3061191e-01] [7.5205878e-01 0.0000000e+00 1.7185332e-01] [0.0000000e+00 2.5831799e-01 8.9108151e-02] [0.0000000e+00 7.5784780e-01 5.8437782e-01] [2.4847228e-01 7.4178740e-01 9.1342839e-01]] spacegroup = 44 cell = [[17.8808, 0, 0], [0, 5.2757, 0], [0, 0, 9.1726]] ========================================= Step Time Energy fmax BFGS: 0 12:01:20 -66.147691 0.138958 BFGS: 1 12:01:20 -66.153272 0.121705 BFGS: 2 12:01:20 -66.171758 0.095485 BFGS: 3 12:01:20 -66.172635 0.094391 BFGS: 4 12:01:20 -66.187766 0.077123 BFGS: 5 12:01:20 -66.193249 0.073289 BFGS: 6 12:01:20 -66.195515 0.076188 BFGS: 7 12:01:20 -66.196271 0.078780 BFGS: 8 12:01:20 -66.197574 0.081895 BFGS: 9 12:01:20 -66.200293 0.085442 BFGS: 10 12:01:20 -66.204703 0.087189 BFGS: 11 12:01:20 -66.209317 0.095012 BFGS: 12 12:01:20 -66.213255 0.105981 BFGS: 13 12:01:20 -66.215903 0.099130 BFGS: 14 12:01:20 -66.219205 0.093958 BFGS: 15 12:01:20 -66.223106 0.073776 BFGS: 16 12:01:20 -66.226835 0.067139 BFGS: 17 12:01:20 -66.229347 0.070707 BFGS: 18 12:01:20 -66.231271 0.073692 BFGS: 19 12:01:20 -66.234100 0.075739 BFGS: 20 12:01:20 -66.237533 0.084153 BFGS: 21 12:01:20 -66.241056 0.096770 BFGS: 22 12:01:20 -66.244472 0.103033 BFGS: 23 12:01:20 -66.247559 0.104264 BFGS: 24 12:01:21 -66.250217 0.100918 BFGS: 25 12:01:21 -66.252518 0.093140 BFGS: 26 12:01:21 -66.254745 0.089613 BFGS: 27 12:01:21 -66.257288 0.088887 BFGS: 28 12:01:21 -66.260321 0.081407 BFGS: 29 12:01:21 -66.263846 0.066991 BFGS: 30 12:01:21 -66.267488 0.064282 BFGS: 31 12:01:21 -66.269871 0.061923 BFGS: 32 12:01:21 -66.271071 0.050613 BFGS: 33 12:01:21 -66.272541 0.047993 BFGS: 34 12:01:21 -66.273914 0.033939 BFGS: 35 12:01:21 -66.275300 0.033134 BFGS: 36 12:01:21 -66.276045 0.032343 BFGS: 37 12:01:21 -66.276380 0.029395 BFGS: 38 12:01:22 -66.276651 0.027439 BFGS: 39 12:01:22 -66.277055 0.019179 BFGS: 40 12:01:22 -66.277488 0.016589 BFGS: 41 12:01:22 -66.277742 0.015075 BFGS: 42 12:01:22 -66.277832 0.014056 BFGS: 43 12:01:22 -66.277890 0.013464 BFGS: 44 12:01:22 -66.277993 0.013091 BFGS: 45 12:01:22 -66.278151 0.015193 BFGS: 46 12:01:22 -66.278307 0.016101 BFGS: 47 12:01:22 -66.278387 0.010882 BFGS: 48 12:01:22 -66.278420 0.010942 BFGS: 49 12:01:22 -66.278453 0.010868 BFGS: 50 12:01:23 -66.278510 0.010393 BFGS: 51 12:01:23 -66.278574 0.009369 BFGS: 52 12:01:23 -66.278615 0.008297 BFGS: 53 12:01:23 -66.278631 0.007770 BFGS: 54 12:01:23 -66.278642 0.007495 BFGS: 55 12:01:23 -66.278660 0.007052 BFGS: 56 12:01:23 -66.278691 0.006639 BFGS: 57 12:01:24 -66.278729 0.007359 BFGS: 58 12:01:24 -66.278757 0.007494 BFGS: 59 12:01:24 -66.278776 0.006885 BFGS: 60 12:01:24 -66.278794 0.006057 BFGS: 61 12:01:24 -66.278814 0.006133 BFGS: 62 12:01:24 -66.278831 0.006027 BFGS: 63 12:01:24 -66.278841 0.005294 BFGS: 64 12:01:24 -66.278847 0.004008 BFGS: 65 12:01:24 -66.278853 0.002750 BFGS: 66 12:01:24 -66.278860 0.002116 BFGS: 67 12:01:25 -66.278863 0.002050 BFGS: 68 12:01:25 -66.278864 0.002031 BFGS: 69 12:01:25 -66.278864 0.002010 BFGS: 70 12:01:25 -66.278865 0.001977 BFGS: 71 12:01:25 -66.278865 0.001919 BFGS: 72 12:01:25 -66.278867 0.001833 BFGS: 73 12:01:25 -66.278869 0.001750 BFGS: 74 12:01:25 -66.278870 0.001719 BFGS: 75 12:01:26 -66.278871 0.001726 BFGS: 76 12:01:26 -66.278871 0.001734 BFGS: 77 12:01:26 -66.278872 0.001723 BFGS: 78 12:01:26 -66.278874 0.001834 BFGS: 79 12:01:27 -66.278877 0.001775 BFGS: 80 12:01:27 -66.278879 0.001256 BFGS: 81 12:01:28 -66.278881 0.001185 BFGS: 82 12:01:28 -66.278881 0.001096 BFGS: 83 12:01:28 -66.278882 0.001353 BFGS: 84 12:01:28 -66.278884 0.001441 BFGS: 85 12:01:28 -66.278886 0.001616 BFGS: 86 12:01:28 -66.278887 0.001244 BFGS: 87 12:01:29 -66.278887 0.000769 BFGS: 88 12:01:29 -66.278888 0.000667 BFGS: 89 12:01:29 -66.278888 0.000838 BFGS: 90 12:01:29 -66.278889 0.000842 BFGS: 91 12:01:29 -66.278889 0.000591 BFGS: 92 12:01:29 -66.278889 0.000380 BFGS: 93 12:01:29 -66.278889 0.000344 BFGS: 94 12:01:30 -66.278890 0.000320 BFGS: 95 12:01:30 -66.278890 0.000261 BFGS: 96 12:01:30 -66.278890 0.000329 BFGS: 97 12:01:30 -66.278890 0.000294 BFGS: 98 12:01:30 -66.278890 0.000175 BFGS: 99 12:01:30 -66.278890 0.000102 BFGS: 100 12:01:30 -66.278890 0.000097 BFGS: 101 12:01:31 -66.278890 0.000071 BFGS: 102 12:01:31 -66.278890 0.000073 BFGS: 103 12:01:31 -66.278890 0.000071 BFGS: 104 12:01:31 -66.278890 0.000062 BFGS: 105 12:01:31 -66.278890 0.000052 BFGS: 106 12:01:31 -66.278890 0.000037 BFGS: 107 12:01:31 -66.278890 0.000033 BFGS: 108 12:01:31 -66.278890 0.000013 BFGS: 109 12:01:32 -66.278890 0.000009 BFGS: 110 12:01:32 -66.278890 0.000008 BFGS: 111 12:01:32 -66.278890 0.000008 BFGS: 112 12:01:32 -66.278890 0.000008 BFGS: 113 12:01:32 -66.278890 0.000006 BFGS: 114 12:01:32 -66.278890 0.000002 BFGS: 115 12:01:32 -66.278890 0.000002 BFGS: 116 12:01:32 -66.278890 0.000001 BFGS: 117 12:01:32 -66.278890 0.000001 BFGS: 118 12:01:32 -66.278890 0.000001 BFGS: 119 12:01:32 -66.278890 0.000001 BFGS: 120 12:01:32 -66.278890 0.000001 BFGS: 121 12:01:32 -66.278890 0.000000 BFGS: 122 12:01:33 -66.278890 0.000000 BFGS: 123 12:01:33 -66.278890 0.000000 BFGS: 124 12:01:33 -66.278890 0.000000 BFGS: 125 12:01:34 -66.278890 0.000000 BFGS: 126 12:01:35 -66.278890 0.000000 BFGS: 127 12:01:35 -66.278890 0.000000 BFGS: 128 12:01:35 -66.278890 0.000000 BFGS: 129 12:01:36 -66.278890 0.000000 BFGS: 130 12:01:37 -66.278890 0.000000 BFGS: 131 12:01:37 -66.278890 0.000000 BFGS: 132 12:01:38 -66.278890 0.000000 BFGS: 133 12:01:39 -66.278890 0.000000 BFGS: 134 12:01:39 -66.278890 0.000000 BFGS: 135 12:01:39 -66.278890 0.000000 BFGS: 136 12:01:40 -66.278890 0.000000 BFGS: 137 12:01:40 -66.278890 0.000000 BFGS: 138 12:01:40 -66.278890 0.000000 BFGS: 139 12:01:41 -66.278890 0.000000 BFGS: 140 12:01:41 -66.278890 0.000000 BFGS: 141 12:01:41 -66.278890 0.000000 BFGS: 142 12:01:41 -66.278890 0.000000 BFGS: 143 12:01:42 -66.278890 0.000000 BFGS: 144 12:01:42 -66.278890 0.000000 BFGS: 145 12:01:42 -66.278890 0.000000 BFGS: 146 12:01:42 -66.278890 0.000000 BFGS: 147 12:01:43 -66.278890 0.000000 BFGS: 148 12:01:43 -66.278890 0.000000 BFGS: 149 12:01:43 -66.278890 0.000000 BFGS: 150 12:01:43 -66.278890 0.000000 BFGS: 151 12:01:43 -66.278890 0.000000 BFGS: 152 12:01:43 -66.278890 0.000000 BFGS: 153 12:01:43 -66.278890 0.000000 BFGS: 154 12:01:43 -66.278890 0.000000 BFGS: 155 12:01:43 -66.278890 0.000000 BFGS: 156 12:01:43 -66.278890 0.000000 BFGS: 157 12:01:43 -66.278890 0.000000 BFGS: 158 12:01:44 -66.278890 0.000000 BFGS: 159 12:01:44 -66.278890 0.000000 BFGS: 160 12:01:44 -66.278890 0.000000 BFGS: 161 12:01:44 -66.278890 0.000000 BFGS: 162 12:01:44 -66.278890 0.000000 BFGS: 163 12:01:44 -66.278890 0.000000 BFGS: 164 12:01:44 -66.278890 0.000000 BFGS: 165 12:01:44 -66.278890 0.000000 BFGS: 166 12:01:45 -66.278890 0.000000 BFGS: 167 12:01:45 -66.278890 0.000000 BFGS: 168 12:01:45 -66.278890 0.000000 BFGS: 169 12:01:45 -66.278890 0.000000 BFGS: 170 12:01:45 -66.278890 0.000000 BFGS: 171 12:01:45 -66.278890 0.000000 BFGS: 172 12:01:46 -66.278890 0.000000 BFGS: 173 12:01:46 -66.278890 0.000000 BFGS: 174 12:01:46 -66.278890 0.000000 BFGS: 175 12:01:46 -66.278890 0.000000 Minimization converged after 175 steps. Maximum force component: 9.552526213617298e-09 eV/Angstrom Maximum stress component: 2.234229735617372e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[4.07862294e-01 0.00000000e+00 3.33333333e-01] [5.92137706e-01 0.00000000e+00 3.33333333e-01] [9.07862294e-01 5.00000000e-01 8.33333333e-01] [9.21377062e-02 5.00000000e-01 8.33333333e-01] [9.07862294e-01 0.00000000e+00 3.33333333e-01] [9.21377061e-02 0.00000000e+00 3.33333333e-01] [4.07862294e-01 5.00000000e-01 8.33333333e-01] [5.92137706e-01 5.00000000e-01 8.33333333e-01] [6.57862294e-01 0.00000000e+00 6.66666666e-01] [3.42137706e-01 0.00000000e+00 6.66666666e-01] [1.57862294e-01 5.00000000e-01 1.66666666e-01] [8.42137706e-01 5.00000000e-01 1.66666666e-01] [1.57862294e-01 0.00000000e+00 6.66666666e-01] [8.42137706e-01 0.00000000e+00 6.66666666e-01] [6.57862294e-01 5.00000000e-01 1.66666666e-01] [3.42137706e-01 5.00000000e-01 1.66666666e-01] [8.75000000e-01 0.00000000e+00 1.00000000e+00] [1.25000000e-01 0.00000000e+00 1.00000000e+00] [3.75000000e-01 5.00000000e-01 5.00000000e-01] [6.25000000e-01 5.00000000e-01 5.00000000e-01] [3.75000000e-01 6.20539475e-33 1.00000000e+00] [6.25000000e-01 0.00000000e+00 1.00000000e+00] [8.75000000e-01 5.00000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 0.00000000e+00 8.27425770e-01] [5.00000000e-01 5.00000000e-01 3.27425770e-01] [1.00000000e+00 5.00000000e-01 3.27425770e-01] [5.00000000e-01 0.00000000e+00 8.27425770e-01] [7.50000000e-01 0.00000000e+00 1.72574230e-01] [2.50000000e-01 3.00402658e-33 1.72574230e-01] [2.50000000e-01 5.00000000e-01 6.72574230e-01] [7.50000000e-01 5.00000000e-01 6.72574230e-01] [1.00000000e+00 2.58861345e-01 8.62871151e-02] [1.00000000e+00 7.41138655e-01 8.62871151e-02] [5.00000000e-01 7.58861345e-01 5.86287115e-01] [5.00000000e-01 2.41138655e-01 5.86287115e-01] [1.00000000e+00 7.58861345e-01 5.86287115e-01] [1.00000000e+00 2.41138655e-01 5.86287115e-01] [5.00000000e-01 2.58861345e-01 8.62871152e-02] [5.00000000e-01 7.41138655e-01 8.62871152e-02] [2.50000000e-01 7.41138655e-01 9.13712885e-01] [7.50000000e-01 2.58861345e-01 9.13712885e-01] [2.50000000e-01 2.58861345e-01 9.13712885e-01] [7.50000000e-01 7.41138655e-01 9.13712885e-01] [7.50000000e-01 2.41138655e-01 4.13712885e-01] [2.50000000e-01 7.58861345e-01 4.13712885e-01] [7.50000000e-01 7.58861345e-01 4.13712885e-01] [2.50000000e-01 2.41138655e-01 4.13712885e-01]] cellpar = Cell([[17.393200487684947, 0.0, 0.0], [0.0, 5.355106636550459, 1.079596858751472e-33], [0.0, 1.0196699889379646e-31, 9.275316774475632]]) forces = [[-1.09145827e-09 4.68522405e-41 4.26186293e-09] [ 1.09145827e-09 4.68522405e-41 4.26186293e-09] [-1.09145827e-09 4.68522405e-41 4.26186293e-09] [ 1.09145827e-09 4.68522405e-41 4.26186293e-09] [-3.09701643e-09 -1.39137025e-41 -1.26564476e-09] [ 3.09701643e-09 -1.39137025e-41 -1.26564476e-09] [-3.09701643e-09 -1.39137025e-41 -1.26564476e-09] [ 3.09701643e-09 -1.39137025e-41 -1.26564476e-09] [-5.14667318e-10 1.05014465e-40 9.55252621e-09] [ 5.14667318e-10 1.05014465e-40 9.55252621e-09] [-5.14667318e-10 1.05014465e-40 9.55252621e-09] [ 5.14667318e-10 1.05014465e-40 9.55252621e-09] [ 1.87291976e-09 6.10977420e-41 5.55768942e-09] [-1.87291976e-09 6.10977420e-41 5.55768942e-09] [ 1.87291976e-09 6.10977420e-41 5.55768942e-09] [-1.87291976e-09 6.10977420e-41 5.55768942e-09] [-2.09069519e-10 3.10173533e-41 2.82145970e-09] [ 2.09069519e-10 3.10173533e-41 2.82145970e-09] [-2.09069519e-10 3.10173533e-41 2.82145970e-09] [ 2.09069519e-10 3.10173533e-41 2.82145970e-09] [ 8.18962595e-11 2.73752236e-41 2.49015734e-09] [-8.18962595e-11 2.73752236e-41 2.49015734e-09] [ 8.18962595e-11 2.73752236e-41 2.49015734e-09] [-8.18962595e-11 2.73752236e-41 2.49015734e-09] [ 0.00000000e+00 -2.03169025e-41 -1.84810487e-09] [ 0.00000000e+00 -2.03169025e-41 -1.84810487e-09] [ 0.00000000e+00 -3.78745073e-42 -3.44521322e-10] [ 0.00000000e+00 -3.78745073e-42 -3.44521322e-10] [-2.77480955e-09 -4.70115107e-41 -4.27635076e-09] [ 2.77480955e-09 -4.70115107e-41 -4.27635076e-09] [-2.77480955e-09 -4.70115107e-41 -4.27635076e-09] [ 2.77480955e-09 -4.70115107e-41 -4.27635076e-09] [ 0.00000000e+00 1.37963162e-09 -3.42719871e-09] [ 0.00000000e+00 -1.37963162e-09 -3.42719871e-09] [ 0.00000000e+00 1.37963162e-09 -3.42719871e-09] [ 0.00000000e+00 -1.37963162e-09 -3.42719871e-09] [ 0.00000000e+00 1.78647882e-09 -4.74808543e-09] [ 0.00000000e+00 -1.78647882e-09 -4.74808543e-09] [ 0.00000000e+00 1.78647882e-09 -4.74808543e-09] [ 0.00000000e+00 -1.78647882e-09 -4.74808543e-09] [-7.61373993e-10 4.14148408e-10 -4.93505148e-09] [ 7.61373993e-10 -4.14148408e-10 -4.93505148e-09] [-7.61373993e-10 -4.14148408e-10 -4.93505148e-09] [ 7.61373993e-10 4.14148408e-10 -4.93505148e-09] [-7.61373993e-10 4.14148408e-10 -4.93505148e-09] [ 7.61373993e-10 -4.14148408e-10 -4.93505148e-09] [-7.61373993e-10 -4.14148408e-10 -4.93505148e-09] [ 7.61373993e-10 4.14148408e-10 -4.93505148e-09]] stress = [-1.03035978e-11 -1.48440691e-11 2.23422974e-11 9.00037854e-43 0.00000000e+00 0.00000000e+00] energy per atom = -1.176681786257267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oI48_44_6c_abc2de, while relaxed is AB_hP12_194_af_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.