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 16:20:40 -66.147691 0.1390 BFGS: 1 16:20:40 -66.153272 0.1217 BFGS: 2 16:20:40 -66.171758 0.0955 BFGS: 3 16:20:40 -66.172635 0.0944 BFGS: 4 16:20:40 -66.187766 0.0771 BFGS: 5 16:20:40 -66.193249 0.0733 BFGS: 6 16:20:40 -66.195515 0.0762 BFGS: 7 16:20:40 -66.196271 0.0788 BFGS: 8 16:20:41 -66.197574 0.0819 BFGS: 9 16:20:41 -66.200293 0.0854 BFGS: 10 16:20:41 -66.204703 0.0872 BFGS: 11 16:20:41 -66.209317 0.0950 BFGS: 12 16:20:41 -66.213255 0.1060 BFGS: 13 16:20:41 -66.215903 0.0991 BFGS: 14 16:20:41 -66.219205 0.0940 BFGS: 15 16:20:41 -66.223106 0.0738 BFGS: 16 16:20:41 -66.226835 0.0671 BFGS: 17 16:20:41 -66.229347 0.0707 BFGS: 18 16:20:41 -66.231271 0.0737 BFGS: 19 16:20:41 -66.234100 0.0757 BFGS: 20 16:20:41 -66.237533 0.0842 BFGS: 21 16:20:41 -66.241056 0.0968 BFGS: 22 16:20:41 -66.244472 0.1030 BFGS: 23 16:20:41 -66.247559 0.1043 BFGS: 24 16:20:41 -66.250217 0.1009 BFGS: 25 16:20:41 -66.252518 0.0931 BFGS: 26 16:20:41 -66.254745 0.0896 BFGS: 27 16:20:42 -66.257288 0.0889 BFGS: 28 16:20:42 -66.260321 0.0814 BFGS: 29 16:20:42 -66.263846 0.0670 BFGS: 30 16:20:42 -66.267488 0.0643 BFGS: 31 16:20:42 -66.269871 0.0619 BFGS: 32 16:20:42 -66.271071 0.0506 BFGS: 33 16:20:42 -66.272541 0.0480 BFGS: 34 16:20:42 -66.273914 0.0339 BFGS: 35 16:20:42 -66.275300 0.0331 BFGS: 36 16:20:42 -66.276045 0.0323 BFGS: 37 16:20:42 -66.276380 0.0294 BFGS: 38 16:20:42 -66.276651 0.0274 BFGS: 39 16:20:42 -66.277055 0.0192 BFGS: 40 16:20:42 -66.277488 0.0166 BFGS: 41 16:20:42 -66.277742 0.0151 BFGS: 42 16:20:42 -66.277832 0.0141 BFGS: 43 16:20:42 -66.277890 0.0135 BFGS: 44 16:20:42 -66.277993 0.0131 BFGS: 45 16:20:42 -66.278151 0.0152 BFGS: 46 16:20:42 -66.278307 0.0161 BFGS: 47 16:20:42 -66.278387 0.0109 BFGS: 48 16:20:42 -66.278420 0.0109 BFGS: 49 16:20:42 -66.278453 0.0109 BFGS: 50 16:20:42 -66.278510 0.0104 BFGS: 51 16:20:43 -66.278574 0.0094 BFGS: 52 16:20:43 -66.278615 0.0083 BFGS: 53 16:20:43 -66.278631 0.0078 BFGS: 54 16:20:43 -66.278642 0.0075 BFGS: 55 16:20:43 -66.278660 0.0071 BFGS: 56 16:20:43 -66.278691 0.0066 BFGS: 57 16:20:43 -66.278729 0.0074 BFGS: 58 16:20:43 -66.278757 0.0075 BFGS: 59 16:20:43 -66.278776 0.0069 BFGS: 60 16:20:43 -66.278794 0.0061 BFGS: 61 16:20:43 -66.278814 0.0061 BFGS: 62 16:20:43 -66.278831 0.0060 BFGS: 63 16:20:43 -66.278841 0.0053 BFGS: 64 16:20:43 -66.278847 0.0040 BFGS: 65 16:20:43 -66.278853 0.0028 BFGS: 66 16:20:43 -66.278860 0.0021 BFGS: 67 16:20:43 -66.278863 0.0020 BFGS: 68 16:20:43 -66.278864 0.0020 BFGS: 69 16:20:43 -66.278864 0.0020 BFGS: 70 16:20:43 -66.278865 0.0020 BFGS: 71 16:20:43 -66.278865 0.0019 BFGS: 72 16:20:43 -66.278867 0.0018 BFGS: 73 16:20:43 -66.278869 0.0017 BFGS: 74 16:20:43 -66.278870 0.0017 BFGS: 75 16:20:43 -66.278871 0.0017 BFGS: 76 16:20:43 -66.278871 0.0017 BFGS: 77 16:20:43 -66.278872 0.0017 BFGS: 78 16:20:43 -66.278874 0.0018 BFGS: 79 16:20:43 -66.278877 0.0018 BFGS: 80 16:20:43 -66.278879 0.0013 BFGS: 81 16:20:43 -66.278881 0.0012 BFGS: 82 16:20:43 -66.278881 0.0011 BFGS: 83 16:20:43 -66.278882 0.0014 BFGS: 84 16:20:43 -66.278884 0.0014 BFGS: 85 16:20:43 -66.278886 0.0016 BFGS: 86 16:20:44 -66.278887 0.0012 BFGS: 87 16:20:44 -66.278887 0.0008 BFGS: 88 16:20:44 -66.278888 0.0007 BFGS: 89 16:20:44 -66.278888 0.0008 BFGS: 90 16:20:44 -66.278889 0.0008 BFGS: 91 16:20:44 -66.278889 0.0006 BFGS: 92 16:20:44 -66.278889 0.0004 BFGS: 93 16:20:44 -66.278889 0.0003 BFGS: 94 16:20:44 -66.278890 0.0003 BFGS: 95 16:20:44 -66.278890 0.0003 BFGS: 96 16:20:44 -66.278890 0.0003 BFGS: 97 16:20:44 -66.278890 0.0003 BFGS: 98 16:20:44 -66.278890 0.0002 BFGS: 99 16:20:44 -66.278890 0.0001 BFGS: 100 16:20:44 -66.278890 0.0001 BFGS: 101 16:20:44 -66.278890 0.0001 BFGS: 102 16:20:44 -66.278890 0.0001 BFGS: 103 16:20:44 -66.278890 0.0001 BFGS: 104 16:20:44 -66.278890 0.0001 BFGS: 105 16:20:44 -66.278890 0.0001 BFGS: 106 16:20:44 -66.278890 0.0000 BFGS: 107 16:20:44 -66.278890 0.0000 BFGS: 108 16:20:44 -66.278890 0.0000 BFGS: 109 16:20:44 -66.278890 0.0000 BFGS: 110 16:20:44 -66.278890 0.0000 BFGS: 111 16:20:44 -66.278890 0.0000 BFGS: 112 16:20:44 -66.278890 0.0000 BFGS: 113 16:20:44 -66.278890 0.0000 BFGS: 114 16:20:44 -66.278890 0.0000 BFGS: 115 16:20:44 -66.278890 0.0000 BFGS: 116 16:20:44 -66.278890 0.0000 BFGS: 117 16:20:45 -66.278890 0.0000 BFGS: 118 16:20:45 -66.278890 0.0000 BFGS: 119 16:20:45 -66.278890 0.0000 BFGS: 120 16:20:45 -66.278890 0.0000 BFGS: 121 16:20:45 -66.278890 0.0000 BFGS: 122 16:20:45 -66.278890 0.0000 BFGS: 123 16:20:45 -66.278890 0.0000 BFGS: 124 16:20:45 -66.278890 0.0000 BFGS: 125 16:20:45 -66.278890 0.0000 BFGS: 126 16:20:45 -66.278890 0.0000 BFGS: 127 16:20:45 -66.278890 0.0000 BFGS: 128 16:20:45 -66.278890 0.0000 BFGS: 129 16:20:45 -66.278890 0.0000 BFGS: 130 16:20:45 -66.278890 0.0000 BFGS: 131 16:20:45 -66.278890 0.0000 BFGS: 132 16:20:45 -66.278890 0.0000 BFGS: 133 16:20:45 -66.278890 0.0000 BFGS: 134 16:20:45 -66.278890 0.0000 BFGS: 135 16:20:45 -66.278890 0.0000 BFGS: 136 16:20:45 -66.278890 0.0000 BFGS: 137 16:20:46 -66.278890 0.0000 BFGS: 138 16:20:46 -66.278890 0.0000 BFGS: 139 16:20:46 -66.278890 0.0000 BFGS: 140 16:20:46 -66.278890 0.0000 BFGS: 141 16:20:46 -66.278890 0.0000 BFGS: 142 16:20:46 -66.278890 0.0000 BFGS: 143 16:20:46 -66.278890 0.0000 BFGS: 144 16:20:46 -66.278890 0.0000 BFGS: 145 16:20:46 -66.278890 0.0000 BFGS: 146 16:20:46 -66.278890 0.0000 BFGS: 147 16:20:46 -66.278890 0.0000 BFGS: 148 16:20:46 -66.278890 0.0000 BFGS: 149 16:20:46 -66.278890 0.0000 BFGS: 150 16:20:46 -66.278890 0.0000 BFGS: 151 16:20:46 -66.278890 0.0000 BFGS: 152 16:20:46 -66.278890 0.0000 BFGS: 153 16:20:46 -66.278890 0.0000 BFGS: 154 16:20:46 -66.278890 0.0000 BFGS: 155 16:20:46 -66.278890 0.0000 BFGS: 156 16:20:46 -66.278890 0.0000 BFGS: 157 16:20:46 -66.278890 0.0000 BFGS: 158 16:20:46 -66.278890 0.0000 BFGS: 159 16:20:46 -66.278890 0.0000 BFGS: 160 16:20:46 -66.278890 0.0000 BFGS: 161 16:20:46 -66.278890 0.0000 BFGS: 162 16:20:46 -66.278890 0.0000 BFGS: 163 16:20:46 -66.278890 0.0000 BFGS: 164 16:20:46 -66.278890 0.0000 BFGS: 165 16:20:46 -66.278890 0.0000 BFGS: 166 16:20:46 -66.278890 0.0000 BFGS: 167 16:20:46 -66.278890 0.0000 BFGS: 168 16:20:46 -66.278890 0.0000 BFGS: 169 16:20:46 -66.278890 0.0000 BFGS: 170 16:20:46 -66.278890 0.0000 BFGS: 171 16:20:46 -66.278890 0.0000 BFGS: 172 16:20:46 -66.278890 0.0000 BFGS: 173 16:20:46 -66.278890 0.0000 BFGS: 174 16:20:46 -66.278890 0.0000 BFGS: 175 16:20:46 -66.278890 0.0000 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.