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 09:04:37 -262.150248 1.354645 BFGS: 1 09:04:38 -262.435709 1.153404 BFGS: 2 09:04:38 -262.970777 0.687594 BFGS: 3 09:04:38 -263.225586 0.288622 BFGS: 4 09:04:38 -263.261265 0.148268 BFGS: 5 09:04:38 -263.270057 0.136820 BFGS: 6 09:04:39 -263.297838 0.091484 BFGS: 7 09:04:39 -263.305402 0.076067 BFGS: 8 09:04:39 -263.308122 0.077810 BFGS: 9 09:04:39 -263.309465 0.078806 BFGS: 10 09:04:39 -263.311948 0.079895 BFGS: 11 09:04:40 -263.313849 0.079469 BFGS: 12 09:04:40 -263.315058 0.077664 BFGS: 13 09:04:40 -263.315922 0.075310 BFGS: 14 09:04:40 -263.317342 0.070842 BFGS: 15 09:04:40 -263.319649 0.063047 BFGS: 16 09:04:40 -263.322388 0.053150 BFGS: 17 09:04:41 -263.324336 0.046280 BFGS: 18 09:04:41 -263.325463 0.043541 BFGS: 19 09:04:41 -263.326586 0.041455 BFGS: 20 09:04:41 -263.328277 0.039903 BFGS: 21 09:04:41 -263.330095 0.034329 BFGS: 22 09:04:41 -263.331185 0.032144 BFGS: 23 09:04:42 -263.331614 0.030584 BFGS: 24 09:04:42 -263.331932 0.028911 BFGS: 25 09:04:42 -263.332479 0.026207 BFGS: 26 09:04:42 -263.333215 0.027892 BFGS: 27 09:04:42 -263.333823 0.020708 BFGS: 28 09:04:42 -263.334098 0.019545 BFGS: 29 09:04:43 -263.334234 0.019289 BFGS: 30 09:04:43 -263.334391 0.019135 BFGS: 31 09:04:43 -263.334583 0.019506 BFGS: 32 09:04:43 -263.334729 0.020420 BFGS: 33 09:04:43 -263.334808 0.021222 BFGS: 34 09:04:43 -263.334868 0.021694 BFGS: 35 09:04:44 -263.334949 0.021924 BFGS: 36 09:04:44 -263.335038 0.021669 BFGS: 37 09:04:44 -263.335101 0.021025 BFGS: 38 09:04:44 -263.335138 0.020455 BFGS: 39 09:04:44 -263.335180 0.019950 BFGS: 40 09:04:45 -263.335260 0.019312 BFGS: 41 09:04:45 -263.335403 0.018630 BFGS: 42 09:04:45 -263.335594 0.018211 BFGS: 43 09:04:45 -263.335775 0.018258 BFGS: 44 09:04:45 -263.335938 0.018444 BFGS: 45 09:04:46 -263.336162 0.018315 BFGS: 46 09:04:46 -263.336586 0.022252 BFGS: 47 09:04:46 -263.337252 0.023080 BFGS: 48 09:04:46 -263.337893 0.019586 BFGS: 49 09:04:46 -263.338442 0.016412 BFGS: 50 09:04:46 -263.338657 0.009690 BFGS: 51 09:04:46 -263.338695 0.007298 BFGS: 52 09:04:46 -263.338727 0.005025 BFGS: 53 09:04:47 -263.338749 0.003764 BFGS: 54 09:04:47 -263.338766 0.003515 BFGS: 55 09:04:47 -263.338772 0.003648 BFGS: 56 09:04:47 -263.338776 0.003360 BFGS: 57 09:04:47 -263.338783 0.003182 BFGS: 58 09:04:47 -263.338791 0.002409 BFGS: 59 09:04:48 -263.338797 0.001621 BFGS: 60 09:04:48 -263.338799 0.001525 BFGS: 61 09:04:48 -263.338800 0.001465 BFGS: 62 09:04:48 -263.338801 0.001301 BFGS: 63 09:04:49 -263.338802 0.001322 BFGS: 64 09:04:49 -263.338805 0.001961 BFGS: 65 09:04:49 -263.338807 0.002095 BFGS: 66 09:04:50 -263.338809 0.001715 BFGS: 67 09:04:50 -263.338810 0.001422 BFGS: 68 09:04:50 -263.338811 0.001049 BFGS: 69 09:04:50 -263.338813 0.000935 BFGS: 70 09:04:51 -263.338814 0.001200 BFGS: 71 09:04:51 -263.338814 0.001135 BFGS: 72 09:04:51 -263.338815 0.000948 BFGS: 73 09:04:51 -263.338816 0.000824 BFGS: 74 09:04:51 -263.338817 0.001050 BFGS: 75 09:04:51 -263.338818 0.001222 BFGS: 76 09:04:51 -263.338819 0.001193 BFGS: 77 09:04:52 -263.338819 0.000963 BFGS: 78 09:04:52 -263.338820 0.000780 BFGS: 79 09:04:52 -263.338821 0.000536 BFGS: 80 09:04:52 -263.338821 0.000344 BFGS: 81 09:04:52 -263.338821 0.000275 BFGS: 82 09:04:52 -263.338821 0.000276 BFGS: 83 09:04:53 -263.338822 0.000253 BFGS: 84 09:04:53 -263.338822 0.000261 BFGS: 85 09:04:53 -263.338822 0.000340 BFGS: 86 09:04:53 -263.338822 0.000345 BFGS: 87 09:04:53 -263.338822 0.000300 BFGS: 88 09:04:54 -263.338822 0.000270 BFGS: 89 09:04:54 -263.338822 0.000308 BFGS: 90 09:04:54 -263.338822 0.000339 BFGS: 91 09:04:54 -263.338822 0.000581 BFGS: 92 09:04:55 -263.338822 0.000719 BFGS: 93 09:04:55 -263.338823 0.000764 BFGS: 94 09:04:55 -263.338823 0.000809 BFGS: 95 09:04:56 -263.338824 0.000817 BFGS: 96 09:04:56 -263.338824 0.000706 BFGS: 97 09:04:56 -263.338824 0.000587 BFGS: 98 09:04:56 -263.338825 0.000384 BFGS: 99 09:04:57 -263.338825 0.000224 BFGS: 100 09:04:57 -263.338825 0.000224 BFGS: 101 09:04:57 -263.338825 0.000138 BFGS: 102 09:04:57 -263.338825 0.000049 BFGS: 103 09:04:58 -263.338825 0.000043 BFGS: 104 09:04:58 -263.338825 0.000043 BFGS: 105 09:04:58 -263.338825 0.000044 BFGS: 106 09:04:58 -263.338825 0.000044 BFGS: 107 09:04:59 -263.338825 0.000044 BFGS: 108 09:04:59 -263.338825 0.000044 BFGS: 109 09:04:59 -263.338825 0.000044 BFGS: 110 09:04:59 -263.338825 0.000044 BFGS: 111 09:04:59 -263.338825 0.000044 BFGS: 112 09:05:00 -263.338825 0.000043 BFGS: 113 09:05:00 -263.338825 0.000048 BFGS: 114 09:05:00 -263.338825 0.000054 BFGS: 115 09:05:00 -263.338825 0.000058 BFGS: 116 09:05:00 -263.338825 0.000079 BFGS: 117 09:05:00 -263.338825 0.000097 BFGS: 118 09:05:01 -263.338825 0.000074 BFGS: 119 09:05:01 -263.338825 0.000028 BFGS: 120 09:05:01 -263.338825 0.000021 BFGS: 121 09:05:01 -263.338825 0.000018 BFGS: 122 09:05:02 -263.338825 0.000013 BFGS: 123 09:05:02 -263.338825 0.000008 BFGS: 124 09:05:02 -263.338825 0.000004 BFGS: 125 09:05:02 -263.338825 0.000001 BFGS: 126 09:05:03 -263.338825 0.000001 BFGS: 127 09:05:03 -263.338825 0.000001 BFGS: 128 09:05:03 -263.338825 0.000000 BFGS: 129 09:05:03 -263.338825 0.000000 BFGS: 130 09:05:04 -263.338825 0.000000 BFGS: 131 09:05:04 -263.338825 0.000000 BFGS: 132 09:05:04 -263.338825 0.000000 BFGS: 133 09:05:04 -263.338825 0.000000 BFGS: 134 09:05:05 -263.338825 0.000000 BFGS: 135 09:05:05 -263.338825 0.000000 BFGS: 136 09:05:05 -263.338825 0.000000 BFGS: 137 09:05:05 -263.338825 0.000000 BFGS: 138 09:05:06 -263.338825 0.000000 BFGS: 139 09:05:06 -263.338825 0.000000 BFGS: 140 09:05:06 -263.338825 0.000000 BFGS: 141 09:05:06 -263.338825 0.000000 BFGS: 142 09:05:06 -263.338825 0.000000 BFGS: 143 09:05:07 -263.338825 0.000000 BFGS: 144 09:05:07 -263.338825 0.000000 BFGS: 145 09:05:07 -263.338825 0.000000 BFGS: 146 09:05:07 -263.338825 0.000000 BFGS: 147 09:05:07 -263.338825 0.000000 Minimization converged after 147 steps. Maximum force component: 9.268394501273996e-09 eV/Angstrom Maximum stress component: 4.35373310416571e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.50000000e-01 8.02936110e-36] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [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] [1.29837696e-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] [1.29837696e-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] [3.37744397e-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] [3.37744398e-12 6.19079385e-01 9.76317541e-01] [1.00000000e+00 1.19079385e-01 9.76317541e-01] [3.37744397e-12 8.80920615e-01 4.76317541e-01] [3.37744397e-12 6.19079385e-01 5.23682459e-01] [1.00000000e+00 3.80920615e-01 2.36824590e-02]] cellpar = Cell([[6.063443712309584, -6.970624642607069e-37, 0.0], [-1.0875576030174391e-35, 17.150008664967803, 0.0], [0.0, 0.0, 6.063443711738146]]) 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] [-3.69029750e-09 3.17085266e-31 0.00000000e+00] [ 3.69029750e-09 2.64237722e-31 -5.60532855e-32] [ 3.69029750e-09 -4.22780355e-31 0.00000000e+00] [-3.69029750e-09 -1.05695089e-31 7.47377140e-32] [-9.26839450e-09 1.54583436e-10 0.00000000e+00] [ 9.26839450e-09 -1.54583436e-10 0.00000000e+00] [ 9.26839450e-09 1.54583436e-10 -1.86844285e-32] [-9.26839450e-09 -1.54583436e-10 0.00000000e+00] [-8.42339628e-09 -2.18661188e-09 -5.97901712e-31] [ 8.42339628e-09 2.18661188e-09 5.97901712e-31] [ 8.42339628e-09 -2.18661188e-09 -5.97901712e-31] [-8.42339628e-09 2.18661188e-09 5.97901712e-31] [-6.97437046e-09 -1.95079353e-09 3.73688570e-32] [ 6.97437046e-09 1.95079353e-09 0.00000000e+00] [ 6.97437046e-09 -1.95079353e-09 0.00000000e+00] [-6.97437046e-09 1.95079353e-09 -3.73688570e-32] [-5.40060456e-09 1.47203514e-09 0.00000000e+00] [ 5.40060456e-09 -1.47203514e-09 0.00000000e+00] [ 5.40060456e-09 1.47203514e-09 1.86844285e-32] [-5.40060456e-09 -1.47203514e-09 -3.73688570e-32] [ 3.01087493e-09 2.80353810e-09 0.00000000e+00] [-3.01087493e-09 -2.80353810e-09 -3.73688570e-32] [-3.01087493e-09 2.80353810e-09 0.00000000e+00] [ 3.01087493e-09 -2.80353810e-09 -7.47377140e-32] [ 4.61829488e-09 -3.11431572e-09 1.49475428e-31] [-4.61829488e-09 3.11431572e-09 -7.47377140e-32] [-4.61829488e-09 -3.11431572e-09 0.00000000e+00] [ 4.61829488e-09 3.11431572e-09 0.00000000e+00] [ 6.47391228e-09 7.29657733e-09 0.00000000e+00] [-6.47391228e-09 -7.29657733e-09 7.47377140e-32] [-6.47391228e-09 7.29657733e-09 0.00000000e+00] [ 6.47391228e-09 -7.29657733e-09 7.47377140e-32] [ 3.77018361e-09 -5.00248350e-09 0.00000000e+00] [-3.77018361e-09 5.00248350e-09 1.86844285e-32] [-3.77018361e-09 -5.00248350e-09 0.00000000e+00] [ 3.77018361e-09 5.00248350e-09 0.00000000e+00] [-7.14515595e-09 -1.07048186e-09 -1.60228666e-09] [ 7.14515595e-09 1.07048186e-09 -1.60228666e-09] [ 7.14515595e-09 -1.07048186e-09 1.60228666e-09] [-7.14515595e-09 1.07048186e-09 1.60228666e-09] [ 7.14515595e-09 1.07048186e-09 1.60228666e-09] [-7.14515595e-09 -1.07048186e-09 1.60228666e-09] [-7.14515595e-09 1.07048186e-09 -1.60228666e-09] [ 7.14515595e-09 -1.07048186e-09 -1.60228666e-09] [-1.59320006e-09 -1.17230538e-10 -1.40889880e-09] [ 1.59320006e-09 1.17230538e-10 -1.40889880e-09] [ 1.59320006e-09 -1.17230538e-10 1.40889880e-09] [-1.59320006e-09 1.17230538e-10 1.40889880e-09] [ 1.59320006e-09 1.17230538e-10 1.40889880e-09] [-1.59320006e-09 -1.17230538e-10 1.40889880e-09] [-1.59320006e-09 1.17230538e-10 -1.40889880e-09] [ 1.59320006e-09 -1.17230538e-10 -1.40889880e-09]] stress = [-1.54697416e-11 4.35373310e-11 -1.80378639e-11 0.00000000e+00 0.00000000e+00 -1.89651704e-33] energy per atom = -4.702479014171822 =============================================== 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.