element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_oP56_57_ac4d_4d2e Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'x11', '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: ['6.113', '2.796761', '0.99839686', '0.49599275', '0.49886011', '0.062141966', '0.99712315', '0.18791364', '0.24131236', '0.37684601', '0.75239725', '0.37520515', '0.24269278', '0.99655591', '0.74866895', '0.99602118', '0.27572632', '0.25654359', '0.71882836', '0.2564833', '0.50082246', '0.87152146', '0.013988744', '0.0023126427', '0.87563415', '0.028153808'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.49599275 0.25 0. ] [0.49886011 0.06214197 0.25 ] [0.99712315 0.18791364 0.25 ] [0.24131236 0.37684601 0.25 ] [0.75239725 0.37520515 0.25 ] [0.24269278 0.99655591 0.25 ] [0.74866895 0.99602118 0.25 ] [0.27572632 0.25654359 0.25 ] [0.71882836 0.2564833 0.25 ] [0.50082246 0.87152146 0.01398874] [0.00231264 0.87563415 0.02815381]] spacegroup = 57 cell = [[6.113, 0, 0], [0, 17.0966, 0], [0, 0, 6.1032]] ========================================= Step Time Energy fmax BFGS: 0 01:45:22 -262.150248 1.3546 BFGS: 1 01:45:22 -262.435709 1.1534 BFGS: 2 01:45:22 -262.970777 0.6876 BFGS: 3 01:45:22 -263.225586 0.2886 BFGS: 4 01:45:22 -263.261265 0.1483 BFGS: 5 01:45:22 -263.270057 0.1368 BFGS: 6 01:45:22 -263.297838 0.0915 BFGS: 7 01:45:22 -263.305402 0.0761 BFGS: 8 01:45:22 -263.308122 0.0778 BFGS: 9 01:45:22 -263.309465 0.0788 BFGS: 10 01:45:22 -263.311948 0.0799 BFGS: 11 01:45:22 -263.313849 0.0795 BFGS: 12 01:45:22 -263.315058 0.0777 BFGS: 13 01:45:22 -263.315922 0.0753 BFGS: 14 01:45:22 -263.317342 0.0708 BFGS: 15 01:45:22 -263.319649 0.0630 BFGS: 16 01:45:22 -263.322388 0.0532 BFGS: 17 01:45:22 -263.324336 0.0463 BFGS: 18 01:45:22 -263.325463 0.0435 BFGS: 19 01:45:22 -263.326586 0.0415 BFGS: 20 01:45:22 -263.328277 0.0399 BFGS: 21 01:45:22 -263.330095 0.0343 BFGS: 22 01:45:22 -263.331185 0.0321 BFGS: 23 01:45:22 -263.331614 0.0306 BFGS: 24 01:45:22 -263.331932 0.0289 BFGS: 25 01:45:22 -263.332479 0.0262 BFGS: 26 01:45:22 -263.333215 0.0279 BFGS: 27 01:45:22 -263.333823 0.0207 BFGS: 28 01:45:22 -263.334098 0.0195 BFGS: 29 01:45:22 -263.334234 0.0193 BFGS: 30 01:45:22 -263.334391 0.0191 BFGS: 31 01:45:22 -263.334583 0.0195 BFGS: 32 01:45:22 -263.334729 0.0204 BFGS: 33 01:45:22 -263.334808 0.0212 BFGS: 34 01:45:22 -263.334868 0.0217 BFGS: 35 01:45:22 -263.334949 0.0219 BFGS: 36 01:45:22 -263.335038 0.0217 BFGS: 37 01:45:22 -263.335101 0.0210 BFGS: 38 01:45:22 -263.335138 0.0205 BFGS: 39 01:45:22 -263.335180 0.0200 BFGS: 40 01:45:22 -263.335260 0.0193 BFGS: 41 01:45:22 -263.335403 0.0186 BFGS: 42 01:45:22 -263.335594 0.0182 BFGS: 43 01:45:22 -263.335775 0.0183 BFGS: 44 01:45:22 -263.335938 0.0184 BFGS: 45 01:45:22 -263.336162 0.0183 BFGS: 46 01:45:22 -263.336586 0.0223 BFGS: 47 01:45:22 -263.337252 0.0231 BFGS: 48 01:45:22 -263.337893 0.0196 BFGS: 49 01:45:23 -263.338442 0.0164 BFGS: 50 01:45:23 -263.338657 0.0097 BFGS: 51 01:45:23 -263.338695 0.0073 BFGS: 52 01:45:23 -263.338727 0.0050 BFGS: 53 01:45:23 -263.338749 0.0038 BFGS: 54 01:45:23 -263.338766 0.0035 BFGS: 55 01:45:23 -263.338772 0.0036 BFGS: 56 01:45:23 -263.338776 0.0034 BFGS: 57 01:45:23 -263.338783 0.0032 BFGS: 58 01:45:23 -263.338791 0.0024 BFGS: 59 01:45:23 -263.338797 0.0016 BFGS: 60 01:45:23 -263.338799 0.0015 BFGS: 61 01:45:23 -263.338800 0.0015 BFGS: 62 01:45:23 -263.338801 0.0013 BFGS: 63 01:45:23 -263.338802 0.0013 BFGS: 64 01:45:23 -263.338805 0.0020 BFGS: 65 01:45:23 -263.338807 0.0021 BFGS: 66 01:45:23 -263.338809 0.0017 BFGS: 67 01:45:23 -263.338810 0.0014 BFGS: 68 01:45:23 -263.338811 0.0010 BFGS: 69 01:45:23 -263.338813 0.0009 BFGS: 70 01:45:23 -263.338814 0.0012 BFGS: 71 01:45:23 -263.338814 0.0011 BFGS: 72 01:45:23 -263.338815 0.0009 BFGS: 73 01:45:23 -263.338816 0.0008 BFGS: 74 01:45:23 -263.338817 0.0010 BFGS: 75 01:45:23 -263.338818 0.0012 BFGS: 76 01:45:23 -263.338819 0.0012 BFGS: 77 01:45:23 -263.338819 0.0010 BFGS: 78 01:45:23 -263.338820 0.0008 BFGS: 79 01:45:23 -263.338821 0.0005 BFGS: 80 01:45:23 -263.338821 0.0003 BFGS: 81 01:45:23 -263.338821 0.0003 BFGS: 82 01:45:23 -263.338821 0.0003 BFGS: 83 01:45:23 -263.338822 0.0003 BFGS: 84 01:45:23 -263.338822 0.0003 BFGS: 85 01:45:23 -263.338822 0.0003 BFGS: 86 01:45:23 -263.338822 0.0003 BFGS: 87 01:45:23 -263.338822 0.0003 BFGS: 88 01:45:23 -263.338822 0.0003 BFGS: 89 01:45:23 -263.338822 0.0003 BFGS: 90 01:45:23 -263.338822 0.0003 BFGS: 91 01:45:23 -263.338822 0.0006 BFGS: 92 01:45:23 -263.338822 0.0007 BFGS: 93 01:45:23 -263.338823 0.0008 BFGS: 94 01:45:23 -263.338823 0.0008 BFGS: 95 01:45:23 -263.338824 0.0008 BFGS: 96 01:45:23 -263.338824 0.0007 BFGS: 97 01:45:23 -263.338824 0.0006 BFGS: 98 01:45:23 -263.338825 0.0004 BFGS: 99 01:45:23 -263.338825 0.0002 BFGS: 100 01:45:23 -263.338825 0.0002 BFGS: 101 01:45:23 -263.338825 0.0001 BFGS: 102 01:45:23 -263.338825 0.0000 BFGS: 103 01:45:23 -263.338825 0.0000 BFGS: 104 01:45:23 -263.338825 0.0000 BFGS: 105 01:45:23 -263.338825 0.0000 BFGS: 106 01:45:23 -263.338825 0.0000 BFGS: 107 01:45:23 -263.338825 0.0000 BFGS: 108 01:45:23 -263.338825 0.0000 BFGS: 109 01:45:23 -263.338825 0.0000 BFGS: 110 01:45:23 -263.338825 0.0000 BFGS: 111 01:45:23 -263.338825 0.0000 BFGS: 112 01:45:23 -263.338825 0.0000 BFGS: 113 01:45:23 -263.338825 0.0000 BFGS: 114 01:45:23 -263.338825 0.0001 BFGS: 115 01:45:23 -263.338825 0.0001 BFGS: 116 01:45:23 -263.338825 0.0001 BFGS: 117 01:45:23 -263.338825 0.0001 BFGS: 118 01:45:23 -263.338825 0.0001 BFGS: 119 01:45:23 -263.338825 0.0000 BFGS: 120 01:45:23 -263.338825 0.0000 BFGS: 121 01:45:23 -263.338825 0.0000 BFGS: 122 01:45:23 -263.338825 0.0000 BFGS: 123 01:45:23 -263.338825 0.0000 BFGS: 124 01:45:23 -263.338825 0.0000 BFGS: 125 01:45:23 -263.338825 0.0000 BFGS: 126 01:45:23 -263.338825 0.0000 BFGS: 127 01:45:23 -263.338825 0.0000 BFGS: 128 01:45:23 -263.338825 0.0000 BFGS: 129 01:45:23 -263.338825 0.0000 BFGS: 130 01:45:23 -263.338825 0.0000 BFGS: 131 01:45:23 -263.338825 0.0000 BFGS: 132 01:45:23 -263.338825 0.0000 BFGS: 133 01:45:23 -263.338825 0.0000 BFGS: 134 01:45:23 -263.338825 0.0000 BFGS: 135 01:45:23 -263.338825 0.0000 BFGS: 136 01:45:24 -263.338825 0.0000 BFGS: 137 01:45:24 -263.338825 0.0000 BFGS: 138 01:45:24 -263.338825 0.0000 BFGS: 139 01:45:24 -263.338825 0.0000 BFGS: 140 01:45:24 -263.338825 0.0000 BFGS: 141 01:45:24 -263.338825 0.0000 BFGS: 142 01:45:24 -263.338825 0.0000 BFGS: 143 01:45:24 -263.338825 0.0000 BFGS: 144 01:45:24 -263.338825 0.0000 BFGS: 145 01:45:24 -263.338825 0.0000 BFGS: 146 01:45:24 -263.338825 0.0000 BFGS: 147 01:45:24 -263.338825 0.0000 Minimization converged after 147 steps. Maximum force component: 9.268396297091411e-09 eV/Angstrom Maximum stress component: 4.353711622546389e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.50999736e-53 5.00000000e-01 5.00000000e-01] [5.50999736e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.50000000e-01 1.14665944e-36] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 9.26069143e-37] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 6.25000000e-02 2.50000000e-01] [5.00000000e-01 9.37500000e-01 7.50000000e-01] [5.00000000e-01 5.62500000e-01 2.50000000e-01] [5.00000000e-01 4.37500000e-01 7.50000000e-01] [1.29838140e-10 1.87500000e-01 2.50000000e-01] [1.00000000e+00 8.12500000e-01 7.50000000e-01] [1.00000000e+00 6.87500000e-01 2.50000000e-01] [1.29838140e-10 3.12500000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 2.50000000e-01] [7.50000000e-01 6.25000000e-01 7.50000000e-01] [7.50000000e-01 8.75000000e-01 2.50000000e-01] [2.50000000e-01 1.25000000e-01 7.50000000e-01] [7.50000000e-01 3.75000000e-01 2.50000000e-01] [2.50000000e-01 6.25000000e-01 7.50000000e-01] [2.50000000e-01 8.75000000e-01 2.50000000e-01] [7.50000000e-01 1.25000000e-01 7.50000000e-01] [2.26317541e-01 9.94079385e-01 2.50000000e-01] [7.73682459e-01 5.92061477e-03 7.50000000e-01] [7.73682459e-01 4.94079385e-01 2.50000000e-01] [2.26317541e-01 5.05920615e-01 7.50000000e-01] [7.73682459e-01 9.94079385e-01 2.50000000e-01] [2.26317541e-01 5.92061473e-03 7.50000000e-01] [2.26317541e-01 4.94079385e-01 2.50000000e-01] [7.73682459e-01 5.05920615e-01 7.50000000e-01] [2.73682459e-01 2.55920615e-01 2.50000000e-01] [7.26317541e-01 7.44079385e-01 7.50000000e-01] [7.26317541e-01 7.55920615e-01 2.50000000e-01] [2.73682459e-01 2.44079385e-01 7.50000000e-01] [7.26317541e-01 2.55920615e-01 2.50000000e-01] [2.73682459e-01 7.44079385e-01 7.50000000e-01] [2.73682459e-01 7.55920615e-01 2.50000000e-01] [7.26317541e-01 2.44079385e-01 7.50000000e-01] [5.00000000e-01 8.69079385e-01 2.36824590e-02] [5.00000000e-01 1.30920615e-01 5.23682459e-01] [5.00000000e-01 3.69079385e-01 4.76317541e-01] [5.00000000e-01 6.30920615e-01 9.76317541e-01] [5.00000000e-01 1.30920615e-01 9.76317541e-01] [5.00000000e-01 8.69079385e-01 4.76317541e-01] [5.00000000e-01 6.30920615e-01 5.23682459e-01] [5.00000000e-01 3.69079385e-01 2.36824590e-02] [3.37764884e-12 8.80920615e-01 2.36824590e-02] [1.00000000e+00 1.19079385e-01 5.23682459e-01] [1.00000000e+00 3.80920615e-01 4.76317541e-01] [3.37764886e-12 6.19079385e-01 9.76317541e-01] [1.00000000e+00 1.19079385e-01 9.76317541e-01] [3.37764870e-12 8.80920615e-01 4.76317541e-01] [3.37764875e-12 6.19079385e-01 5.23682459e-01] [1.00000000e+00 3.80920615e-01 2.36824590e-02]] cellpar = Cell([[6.063443712309584, 8.971241268417441e-37, 0.0], [3.010708740677073e-36, 17.150008664967803, 0.0], [0.0, 0.0, 6.063443711738147]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.69030310e-09 -5.46003246e-46 6.72639426e-31] [ 3.69030310e-09 5.46003246e-46 -2.24213142e-31] [ 3.69030310e-09 -5.28475444e-32 -5.97901712e-31] [-3.69030310e-09 -2.64237722e-32 2.98950856e-31] [-9.26839630e-09 1.54583901e-10 0.00000000e+00] [ 9.26839630e-09 -1.54583901e-10 0.00000000e+00] [ 9.26839630e-09 1.54583901e-10 0.00000000e+00] [-9.26839630e-09 -1.54583901e-10 0.00000000e+00] [-8.42339933e-09 -2.18661752e-09 2.98950856e-31] [ 8.42339933e-09 2.18661752e-09 -1.49475428e-31] [ 8.42339933e-09 -2.18661752e-09 0.00000000e+00] [-8.42339933e-09 2.18661752e-09 -5.97901712e-31] [-6.97437456e-09 -1.95079941e-09 0.00000000e+00] [ 6.97437456e-09 1.95079941e-09 -3.73688570e-32] [ 6.97437456e-09 -1.95079941e-09 0.00000000e+00] [-6.97437456e-09 1.95079941e-09 1.12106571e-31] [-5.40059643e-09 1.47203796e-09 0.00000000e+00] [ 5.40059643e-09 -1.47203796e-09 1.49475428e-31] [ 5.40059643e-09 1.47203796e-09 0.00000000e+00] [-5.40059643e-09 -1.47203796e-09 -2.24213142e-31] [ 3.01087844e-09 2.80354493e-09 2.98950856e-31] [-3.01087844e-09 -2.80354493e-09 -1.49475428e-31] [-3.01087844e-09 2.80354493e-09 2.98950856e-31] [ 3.01087844e-09 -2.80354493e-09 -1.49475428e-31] [ 4.61829577e-09 -3.11430878e-09 -5.97901712e-31] [-4.61829577e-09 3.11430878e-09 4.48426284e-31] [-4.61829577e-09 -3.11430878e-09 2.98950856e-31] [ 4.61829577e-09 3.11430878e-09 2.98950856e-31] [ 6.47391742e-09 7.29658214e-09 -2.98950856e-31] [-6.47391742e-09 -7.29658214e-09 2.98950856e-31] [-6.47391742e-09 7.29658214e-09 -2.98950856e-31] [ 6.47391742e-09 -7.29658214e-09 2.98950856e-31] [ 3.77018435e-09 -5.00248798e-09 0.00000000e+00] [-3.77018435e-09 5.00248798e-09 0.00000000e+00] [-3.77018435e-09 -5.00248798e-09 0.00000000e+00] [ 3.77018435e-09 5.00248798e-09 1.49475428e-31] [-7.14515766e-09 -1.07047409e-09 -1.60229162e-09] [ 7.14515766e-09 1.07047409e-09 -1.60229162e-09] [ 7.14515766e-09 -1.07047409e-09 1.60229162e-09] [-7.14515766e-09 1.07047409e-09 1.60229162e-09] [ 7.14515766e-09 1.07047409e-09 1.60229162e-09] [-7.14515766e-09 -1.07047409e-09 1.60229162e-09] [-7.14515766e-09 1.07047409e-09 -1.60229162e-09] [ 7.14515766e-09 -1.07047409e-09 -1.60229162e-09] [-1.59319782e-09 -1.17230679e-10 -1.40890003e-09] [ 1.59319782e-09 1.17230679e-10 -1.40890003e-09] [ 1.59319782e-09 -1.17230679e-10 1.40890003e-09] [-1.59319782e-09 1.17230679e-10 1.40890003e-09] [ 1.59319782e-09 1.17230679e-10 1.40890003e-09] [-1.59319782e-09 -1.17230679e-10 1.40890003e-09] [-1.59319782e-09 1.17230679e-10 -1.40890003e-09] [ 1.59319782e-09 -1.17230679e-10 -1.40890003e-09]] stress = [-1.54696518e-11 4.35371162e-11 -1.80376879e-11 0.00000000e+00 0.00000000e+00 6.38597477e-47] energy per atom = -4.702479014171816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_oP56_57_ac4d_4d2e, while relaxed is A3B4_cF56_227_ad_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.