element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_cI80_206_ad_e Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4331', '0.78839716', '0.86755379', '0.41038984', '0.36302195'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.78839716 0. 0.25 ] [0.36755379 0.91038984 0.86302195]] spacegroup = 206 cell = [[9.4331, 0, 0], [0, 9.4331, 0], [0, 0, 9.4331]] ========================================= Step Time Energy fmax BFGS: 0 13:36:07 -389.632624 0.6674 BFGS: 1 13:36:07 -389.937939 0.5980 BFGS: 2 13:36:08 -390.977803 0.5643 BFGS: 3 13:36:08 -391.133493 0.5389 BFGS: 4 13:36:08 -391.152427 0.5347 BFGS: 5 13:36:08 -391.240834 0.5078 BFGS: 6 13:36:09 -391.314706 0.4888 BFGS: 7 13:36:09 -391.378208 0.4703 BFGS: 8 13:36:09 -391.433951 0.4525 BFGS: 9 13:36:10 -391.484362 0.4355 BFGS: 10 13:36:10 -391.531427 0.4193 BFGS: 11 13:36:11 -391.576655 0.4041 BFGS: 12 13:36:11 -391.621119 0.3898 BFGS: 13 13:36:11 -391.665546 0.3765 BFGS: 14 13:36:12 -391.710400 0.3642 BFGS: 15 13:36:12 -391.755966 0.3528 BFGS: 16 13:36:12 -391.802402 0.3424 BFGS: 17 13:36:13 -391.849790 0.3328 BFGS: 18 13:36:13 -391.898159 0.3240 BFGS: 19 13:36:14 -391.947511 0.3160 BFGS: 20 13:36:14 -391.997826 0.3087 BFGS: 21 13:36:14 -392.049079 0.3020 BFGS: 22 13:36:15 -392.101235 0.2959 BFGS: 23 13:36:15 -392.154259 0.2904 BFGS: 24 13:36:16 -392.208113 0.2854 BFGS: 25 13:36:16 -392.262758 0.2904 BFGS: 26 13:36:16 -392.318151 0.3055 BFGS: 27 13:36:17 -392.374250 0.3204 BFGS: 28 13:36:17 -392.431005 0.3352 BFGS: 29 13:36:17 -392.488365 0.3500 BFGS: 30 13:36:18 -392.546267 0.3646 BFGS: 31 13:36:18 -392.604642 0.3793 BFGS: 32 13:36:19 -392.663405 0.3940 BFGS: 33 13:36:19 -392.722450 0.4087 BFGS: 34 13:36:20 -392.781618 0.4235 BFGS: 35 13:36:20 -392.841313 0.4383 BFGS: 36 13:36:20 -392.901962 0.4531 BFGS: 37 13:36:21 -392.964041 0.4677 BFGS: 38 13:36:22 -393.028075 0.4821 BFGS: 39 13:36:22 -393.094626 0.4962 BFGS: 40 13:36:22 -393.164287 0.5101 BFGS: 41 13:36:23 -393.237655 0.5236 BFGS: 42 13:36:23 -393.315321 0.5366 BFGS: 43 13:36:24 -393.397843 0.5492 BFGS: 44 13:36:24 -393.485735 0.5613 BFGS: 45 13:36:24 -393.579455 0.5729 BFGS: 46 13:36:25 -393.679395 0.5840 BFGS: 47 13:36:25 -393.785881 0.5944 BFGS: 48 13:36:25 -393.899170 0.6043 BFGS: 49 13:36:26 -394.019455 0.6135 BFGS: 50 13:36:26 -394.146863 0.6222 BFGS: 51 13:36:27 -394.281464 0.6302 BFGS: 52 13:36:27 -394.423269 0.6375 BFGS: 53 13:36:27 -394.572233 0.6442 BFGS: 54 13:36:28 -394.728260 0.6502 BFGS: 55 13:36:28 -394.891200 0.6556 BFGS: 56 13:36:29 -395.060855 0.6602 BFGS: 57 13:36:29 -395.236976 0.6640 BFGS: 58 13:36:29 -395.419267 0.6671 BFGS: 59 13:36:30 -395.607389 0.6694 BFGS: 60 13:36:30 -395.800953 0.6709 BFGS: 61 13:36:31 -395.999534 0.6715 BFGS: 62 13:36:31 -396.202665 0.6712 BFGS: 63 13:36:32 -396.409845 0.6701 BFGS: 64 13:36:32 -396.620543 0.6680 BFGS: 65 13:36:32 -396.834201 0.6650 BFGS: 66 13:36:33 -397.050240 0.6611 BFGS: 67 13:36:33 -397.268066 0.6563 BFGS: 68 13:36:34 -397.487072 0.6505 BFGS: 69 13:36:34 -397.706645 0.6438 BFGS: 70 13:36:35 -397.926164 0.6363 BFGS: 71 13:36:35 -398.144988 0.6280 BFGS: 72 13:36:36 -398.362345 0.6190 BFGS: 73 13:36:36 -398.578748 0.6090 BFGS: 74 13:36:36 -398.794004 0.5980 BFGS: 75 13:36:37 -399.007896 0.5859 BFGS: 76 13:36:37 -399.220196 0.5802 BFGS: 77 13:36:38 -399.430673 0.5845 BFGS: 78 13:36:38 -399.639092 0.5879 BFGS: 79 13:36:39 -399.845216 0.5906 BFGS: 80 13:36:39 -400.048809 0.5924 BFGS: 81 13:36:39 -400.249637 0.5933 BFGS: 82 13:36:40 -400.447466 0.5935 BFGS: 83 13:36:40 -400.642067 0.5928 BFGS: 84 13:36:41 -400.833217 0.5912 BFGS: 85 13:36:41 -401.020695 0.5888 BFGS: 86 13:36:42 -401.203239 0.5814 BFGS: 87 13:36:42 -401.379611 0.5764 BFGS: 88 13:36:43 -401.552387 0.5711 BFGS: 89 13:36:43 -401.720767 0.5651 BFGS: 90 13:36:44 -401.884432 0.5584 BFGS: 91 13:36:44 -402.043188 0.5508 BFGS: 92 13:36:45 -402.196876 0.5424 BFGS: 93 13:36:45 -402.345352 0.5333 BFGS: 94 13:36:45 -402.488491 0.5235 BFGS: 95 13:36:46 -402.626179 0.5128 BFGS: 96 13:36:46 -402.758324 0.5015 BFGS: 97 13:36:47 -402.884846 0.4895 BFGS: 98 13:36:47 -403.005689 0.4768 BFGS: 99 13:36:48 -403.120814 0.4635 BFGS: 100 13:36:48 -403.230202 0.4495 BFGS: 101 13:36:49 -403.333857 0.4349 BFGS: 102 13:36:49 -403.431807 0.4197 BFGS: 103 13:36:50 -403.524104 0.4040 BFGS: 104 13:36:50 -403.610825 0.3877 BFGS: 105 13:36:51 -403.692076 0.3710 BFGS: 106 13:36:51 -403.767990 0.3538 BFGS: 107 13:36:52 -403.838732 0.3361 BFGS: 108 13:36:52 -403.904502 0.3180 BFGS: 109 13:36:53 -403.965532 0.2996 BFGS: 110 13:36:53 -404.022092 0.2984 BFGS: 111 13:36:54 -404.074491 0.3196 BFGS: 112 13:36:54 -404.123081 0.3385 BFGS: 113 13:36:54 -404.168254 0.3547 BFGS: 114 13:36:55 -404.210450 0.3678 BFGS: 115 13:36:55 -404.250146 0.3773 BFGS: 116 13:36:56 -404.287865 0.3824 BFGS: 117 13:36:57 -404.324161 0.3824 BFGS: 118 13:36:57 -404.359618 0.3761 BFGS: 119 13:36:58 -404.394840 0.3620 BFGS: 120 13:36:58 -404.428355 0.3376 BFGS: 121 13:36:58 -404.471918 0.2817 BFGS: 122 13:36:59 -404.518691 0.1797 BFGS: 123 13:36:59 -404.544748 0.0918 BFGS: 124 13:37:00 -404.563260 0.0619 BFGS: 125 13:37:00 -404.571864 0.0664 BFGS: 126 13:37:00 -404.574822 0.0747 BFGS: 127 13:37:01 -404.576430 0.0882 BFGS: 128 13:37:01 -404.584514 0.0768 BFGS: 129 13:37:02 -404.596168 0.0551 BFGS: 130 13:37:02 -404.604196 0.0439 BFGS: 131 13:37:03 -404.609630 0.0212 BFGS: 132 13:37:03 -404.609938 0.0118 BFGS: 133 13:37:04 -404.610079 0.0062 BFGS: 134 13:37:05 -404.610131 0.0029 BFGS: 135 13:37:06 -404.610198 0.0008 BFGS: 136 13:37:06 -404.610219 0.0001 BFGS: 137 13:37:06 -404.610224 0.0000 BFGS: 138 13:37:07 -404.610225 0.0000 BFGS: 139 13:37:07 -404.610226 0.0000 BFGS: 140 13:37:08 -404.610226 0.0000 BFGS: 141 13:37:09 -404.610226 0.0000 BFGS: 142 13:37:09 -404.610226 0.0000 Minimization converged after 142 steps. Maximum force component: 2.6758557242152817e-09 eV/Angstrom Maximum stress component: 2.737223785115487e-10 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', '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', '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] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.18576430e-54 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.18576430e-54 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [7.51479509e-01 0.00000000e+00 2.50000000e-01] [7.48520491e-01 0.00000000e+00 7.50000000e-01] [2.48520491e-01 5.00000000e-01 2.50000000e-01] [2.51479509e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.51479509e-01 7.86833138e-36] [7.50000000e-01 7.48520491e-01 0.00000000e+00] [2.50000000e-01 2.48520491e-01 5.00000000e-01] [7.50000000e-01 2.51479509e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.51479509e-01] [0.00000000e+00 7.50000000e-01 7.48520491e-01] [5.00000000e-01 2.50000000e-01 2.48520491e-01] [5.00000000e-01 7.50000000e-01 2.51479509e-01] [2.48520491e-01 1.44907774e-34 7.50000000e-01] [2.51479509e-01 1.19528759e-34 2.50000000e-01] [7.51479509e-01 5.00000000e-01 7.50000000e-01] [7.48520491e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.48520491e-01 7.40187690e-36] [2.50000000e-01 2.51479509e-01 4.67840629e-37] [7.50000000e-01 7.51479509e-01 5.00000000e-01] [2.50000000e-01 7.48520491e-01 5.00000000e-01] [2.62673813e-33 7.50000000e-01 2.48520491e-01] [5.51136788e-34 2.50000000e-01 2.51479509e-01] [5.00000000e-01 7.50000000e-01 7.51479509e-01] [5.00000000e-01 2.50000000e-01 7.48520491e-01] [3.74612313e-01 9.00221759e-01 8.49767653e-01] [1.25387687e-01 9.97782409e-02 3.49767653e-01] [6.25387687e-01 4.00221759e-01 6.50232347e-01] [8.74612313e-01 5.99778241e-01 1.50232347e-01] [8.49767653e-01 3.74612313e-01 9.00221759e-01] [3.49767653e-01 1.25387687e-01 9.97782409e-02] [6.50232347e-01 6.25387687e-01 4.00221759e-01] [1.50232347e-01 8.74612313e-01 5.99778241e-01] [9.00221759e-01 8.49767653e-01 3.74612313e-01] [9.97782409e-02 3.49767653e-01 1.25387687e-01] [4.00221759e-01 6.50232347e-01 6.25387687e-01] [5.99778241e-01 1.50232347e-01 8.74612313e-01] [8.74612313e-01 4.00221759e-01 3.49767653e-01] [6.25387687e-01 5.99778241e-01 8.49767653e-01] [1.25387687e-01 9.00221759e-01 1.50232347e-01] [3.74612313e-01 9.97782409e-02 6.50232347e-01] [3.49767653e-01 8.74612313e-01 4.00221759e-01] [8.49767653e-01 6.25387687e-01 5.99778241e-01] [1.50232347e-01 1.25387687e-01 9.00221759e-01] [6.50232347e-01 3.74612313e-01 9.97782409e-02] [4.00221759e-01 3.49767653e-01 8.74612313e-01] [5.99778241e-01 8.49767653e-01 6.25387687e-01] [9.00221759e-01 1.50232347e-01 1.25387687e-01] [9.97782409e-02 6.50232347e-01 3.74612313e-01] [6.25387687e-01 9.97782409e-02 1.50232347e-01] [8.74612313e-01 9.00221759e-01 6.50232347e-01] [3.74612313e-01 5.99778241e-01 3.49767653e-01] [1.25387687e-01 4.00221759e-01 8.49767653e-01] [1.50232347e-01 6.25387687e-01 9.97782409e-02] [6.50232347e-01 8.74612313e-01 9.00221759e-01] [3.49767653e-01 3.74612313e-01 5.99778241e-01] [8.49767653e-01 1.25387687e-01 4.00221759e-01] [9.97782409e-02 1.50232347e-01 6.25387687e-01] [9.00221759e-01 6.50232347e-01 8.74612313e-01] [5.99778241e-01 3.49767653e-01 3.74612313e-01] [4.00221759e-01 8.49767653e-01 1.25387687e-01] [1.25387687e-01 5.99778241e-01 6.50232347e-01] [3.74612313e-01 4.00221759e-01 1.50232347e-01] [8.74612313e-01 9.97782409e-02 8.49767653e-01] [6.25387687e-01 9.00221759e-01 3.49767653e-01] [6.50232347e-01 1.25387687e-01 5.99778241e-01] [1.50232347e-01 3.74612313e-01 4.00221759e-01] [8.49767653e-01 8.74612313e-01 9.97782409e-02] [3.49767653e-01 6.25387687e-01 9.00221759e-01] [5.99778241e-01 6.50232347e-01 1.25387687e-01] [4.00221759e-01 1.50232347e-01 3.74612313e-01] [9.97782409e-02 8.49767653e-01 8.74612313e-01] [9.00221759e-01 3.49767653e-01 6.25387687e-01]] cellpar = Cell([[8.717642309182914, -3.6650413663768724e-37, 0.0], [-1.3477613660844376e-37, 8.717642309182914, 0.0], [0.0, 0.0, 8.717642309182914]]) 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] [ 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] [-2.67585572e-09 1.00289688e-30 -1.43270983e-30] [ 2.67585572e-09 -1.43270983e-31 9.31261392e-31] [ 2.67585572e-09 -1.12497411e-46 1.00289688e-30] [-2.67585572e-09 -5.73083934e-31 7.16354917e-31] [-5.64129497e-31 -2.67585572e-09 5.73083934e-31] [ 1.43270983e-31 2.67585572e-09 0.00000000e+00] [ 5.73083934e-31 2.67585572e-09 -8.59625900e-31] [ 4.13691551e-47 -2.67585572e-09 -1.43270983e-30] [ 5.73083934e-31 -1.43270983e-30 -2.67585572e-09] [-1.77199375e-68 1.14616787e-30 2.67585572e-09] [ 1.43270983e-31 8.59625900e-31 2.67585572e-09] [-2.86541967e-31 -1.71925180e-30 -2.67585572e-09] [ 2.67585572e-09 3.86831655e-30 -4.29812950e-31] [-2.67585572e-09 1.12497411e-46 0.00000000e+00] [-2.67585572e-09 4.29812950e-31 -8.59625900e-31] [ 2.67585572e-09 5.37266188e-31 1.43270983e-31] [-4.13691551e-47 2.67585572e-09 -8.59625900e-31] [ 1.07453238e-30 -2.67585572e-09 -1.14616787e-30] [ 5.73083934e-31 -2.67585572e-09 8.59625900e-31] [-4.13691551e-47 2.67585572e-09 7.16354917e-31] [-8.59625900e-31 -2.86541967e-31 2.67585572e-09] [-1.14616787e-30 4.81867975e-68 -2.67585572e-09] [ 7.16354917e-31 2.86541967e-31 -2.67585572e-09] [ 5.19357315e-31 -2.18346426e-68 2.67585572e-09] [-1.10270578e-09 -7.95066195e-10 2.60300718e-09] [ 1.10270578e-09 7.95066195e-10 2.60300718e-09] [ 1.10270578e-09 -7.95066195e-10 -2.60300718e-09] [-1.10270578e-09 7.95066195e-10 -2.60300718e-09] [ 2.60300718e-09 -1.10270578e-09 -7.95066195e-10] [ 2.60300718e-09 1.10270578e-09 7.95066195e-10] [-2.60300718e-09 1.10270578e-09 -7.95066195e-10] [-2.60300718e-09 -1.10270578e-09 7.95066195e-10] [-7.95066195e-10 2.60300718e-09 -1.10270578e-09] [ 7.95066195e-10 2.60300718e-09 1.10270578e-09] [-7.95066195e-10 -2.60300718e-09 1.10270578e-09] [ 7.95066195e-10 -2.60300718e-09 -1.10270578e-09] [-1.10270578e-09 -7.95066195e-10 2.60300718e-09] [ 1.10270578e-09 7.95066195e-10 2.60300718e-09] [ 1.10270578e-09 -7.95066195e-10 -2.60300718e-09] [-1.10270578e-09 7.95066195e-10 -2.60300718e-09] [ 2.60300718e-09 -1.10270578e-09 -7.95066195e-10] [ 2.60300718e-09 1.10270578e-09 7.95066195e-10] [-2.60300718e-09 1.10270578e-09 -7.95066195e-10] [-2.60300718e-09 -1.10270578e-09 7.95066195e-10] [-7.95066195e-10 2.60300718e-09 -1.10270578e-09] [ 7.95066195e-10 2.60300718e-09 1.10270578e-09] [-7.95066195e-10 -2.60300718e-09 1.10270578e-09] [ 7.95066195e-10 -2.60300718e-09 -1.10270578e-09] [ 1.10270578e-09 7.95066195e-10 -2.60300718e-09] [-1.10270578e-09 -7.95066195e-10 -2.60300718e-09] [-1.10270578e-09 7.95066195e-10 2.60300718e-09] [ 1.10270578e-09 -7.95066195e-10 2.60300718e-09] [-2.60300718e-09 1.10270578e-09 7.95066195e-10] [-2.60300718e-09 -1.10270578e-09 -7.95066195e-10] [ 2.60300718e-09 -1.10270578e-09 7.95066195e-10] [ 2.60300718e-09 1.10270578e-09 -7.95066195e-10] [ 7.95066195e-10 -2.60300718e-09 1.10270578e-09] [-7.95066195e-10 -2.60300718e-09 -1.10270578e-09] [ 7.95066195e-10 2.60300718e-09 -1.10270578e-09] [-7.95066195e-10 2.60300718e-09 1.10270578e-09] [ 1.10270578e-09 7.95066195e-10 -2.60300718e-09] [-1.10270578e-09 -7.95066195e-10 -2.60300718e-09] [-1.10270578e-09 7.95066195e-10 2.60300718e-09] [ 1.10270578e-09 -7.95066195e-10 2.60300718e-09] [-2.60300718e-09 1.10270578e-09 7.95066195e-10] [-2.60300718e-09 -1.10270578e-09 -7.95066195e-10] [ 2.60300718e-09 -1.10270578e-09 7.95066195e-10] [ 2.60300718e-09 1.10270578e-09 -7.95066195e-10] [ 7.95066195e-10 -2.60300718e-09 1.10270578e-09] [-7.95066195e-10 -2.60300718e-09 -1.10270578e-09] [ 7.95066195e-10 2.60300718e-09 -1.10270578e-09] [-7.95066195e-10 2.60300718e-09 1.10270578e-09]] stress = [-2.73722379e-10 -2.73722379e-10 -2.73722379e-10 0.00000000e+00 0.00000000e+00 -1.73001987e-33] energy per atom = -4.992442284731129 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0