element(s): ['Fe', 'O'] AFLOW prototype label: A4B5_oC36_63_acf_c2f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9434', '3.3378746', '4.2834137', '0.50956762', '0.16601949', '0.73534895', '0.88700748', '0.643697', '0.45518827', '0.90462302', '0.35778378'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.50956762 0.25 ] [0. 0.73534895 0.88700748] [0. 0.16601949 0.25 ] [0. 0.643697 0.45518827] [0. 0.90462302 0.35778378]] spacegroup = 63 cell = [[2.9434, 0, 0], [0, 9.8247, 0], [0, 0, 12.6078]] ========================================= Step Time Energy fmax BFGS: 0 18:30:46 -170.541268 1.3734 BFGS: 1 18:30:46 -170.903852 1.2388 BFGS: 2 18:30:46 -171.687358 1.0404 BFGS: 3 18:30:46 -172.274416 1.0793 BFGS: 4 18:30:46 -172.660293 1.1129 BFGS: 5 18:30:46 -172.882398 1.1367 BFGS: 6 18:30:46 -173.018564 1.1348 BFGS: 7 18:30:46 -173.135651 1.1377 BFGS: 8 18:30:46 -173.247905 1.1365 BFGS: 9 18:30:46 -173.364924 1.1323 BFGS: 10 18:30:46 -173.484972 1.1263 BFGS: 11 18:30:47 -173.607004 1.1192 BFGS: 12 18:30:47 -173.729963 1.1113 BFGS: 13 18:30:47 -173.853015 1.1028 BFGS: 14 18:30:47 -173.975570 1.0938 BFGS: 15 18:30:47 -174.097235 1.0844 BFGS: 16 18:30:47 -174.217748 1.0747 BFGS: 17 18:30:47 -174.336927 1.0646 BFGS: 18 18:30:47 -174.454629 1.0541 BFGS: 19 18:30:47 -174.569791 1.0405 BFGS: 20 18:30:47 -174.685536 1.0289 BFGS: 21 18:30:47 -174.799081 1.0169 BFGS: 22 18:30:47 -174.910395 1.0046 BFGS: 23 18:30:47 -175.019403 0.9919 BFGS: 24 18:30:47 -175.125994 0.9788 BFGS: 25 18:30:47 -175.230036 0.9654 BFGS: 26 18:30:47 -175.331384 0.9516 BFGS: 27 18:30:48 -175.429885 0.9375 BFGS: 28 18:30:48 -175.525389 0.9229 BFGS: 29 18:30:48 -175.617750 0.9079 BFGS: 30 18:30:48 -175.706832 0.8925 BFGS: 31 18:30:48 -175.792511 0.8767 BFGS: 32 18:30:48 -175.874446 0.8554 BFGS: 33 18:30:48 -175.952455 0.8378 BFGS: 34 18:30:48 -176.026870 0.8195 BFGS: 35 18:30:48 -176.097634 0.8006 BFGS: 36 18:30:48 -176.164615 0.7764 BFGS: 37 18:30:48 -176.230224 0.7561 BFGS: 38 18:30:48 -176.291362 0.7351 BFGS: 39 18:30:48 -176.348411 0.7135 BFGS: 40 18:30:48 -176.401092 0.6855 BFGS: 41 18:30:49 -176.450588 0.6627 BFGS: 42 18:30:49 -176.496306 0.6395 BFGS: 43 18:30:49 -176.537924 0.6161 BFGS: 44 18:30:49 -176.576705 0.5923 BFGS: 45 18:30:49 -176.612728 0.5706 BFGS: 46 18:30:49 -176.645287 0.5468 BFGS: 47 18:30:49 -176.676016 0.5175 BFGS: 48 18:30:49 -176.706597 0.4947 BFGS: 49 18:30:49 -176.736048 0.4724 BFGS: 50 18:30:49 -176.764790 0.4508 BFGS: 51 18:30:49 -176.793172 0.4300 BFGS: 52 18:30:49 -176.821458 0.4100 BFGS: 53 18:30:50 -176.849821 0.3909 BFGS: 54 18:30:50 -176.877959 0.3777 BFGS: 55 18:30:50 -176.905281 0.3663 BFGS: 56 18:30:50 -176.932936 0.3643 BFGS: 57 18:30:50 -176.960580 0.3536 BFGS: 58 18:30:50 -176.987816 0.3341 BFGS: 59 18:30:50 -177.014231 0.3061 BFGS: 60 18:30:50 -177.039446 0.3008 BFGS: 61 18:30:50 -177.062608 0.2972 BFGS: 62 18:30:50 -177.085288 0.2870 BFGS: 63 18:30:50 -177.105693 0.2762 BFGS: 64 18:30:51 -177.124175 0.2654 BFGS: 65 18:30:51 -177.141325 0.2555 BFGS: 66 18:30:51 -177.157910 0.2473 BFGS: 67 18:30:51 -177.174731 0.2424 BFGS: 68 18:30:51 -177.192421 0.2429 BFGS: 69 18:30:51 -177.206801 0.2555 BFGS: 70 18:30:51 -177.222719 0.2576 BFGS: 71 18:30:51 -177.234372 0.2592 BFGS: 72 18:30:51 -177.248649 0.2549 BFGS: 73 18:30:51 -177.262853 0.2394 BFGS: 74 18:30:51 -177.275901 0.2185 BFGS: 75 18:30:52 -177.287146 0.1960 BFGS: 76 18:30:52 -177.297667 0.1724 BFGS: 77 18:30:52 -177.307840 0.1715 BFGS: 78 18:30:52 -177.318161 0.1727 BFGS: 79 18:30:52 -177.328186 0.1697 BFGS: 80 18:30:52 -177.338025 0.1622 BFGS: 81 18:30:52 -177.347620 0.1502 BFGS: 82 18:30:52 -177.356841 0.1334 BFGS: 83 18:30:52 -177.365503 0.1112 BFGS: 84 18:30:52 -177.373355 0.0822 BFGS: 85 18:30:53 -177.380015 0.0618 BFGS: 86 18:30:53 -177.383834 0.0604 BFGS: 87 18:30:53 -177.386163 0.0545 BFGS: 88 18:30:53 -177.388568 0.0439 BFGS: 89 18:30:53 -177.389245 0.0337 BFGS: 90 18:30:53 -177.389641 0.0206 BFGS: 91 18:30:53 -177.389890 0.0119 BFGS: 92 18:30:53 -177.389987 0.0106 BFGS: 93 18:30:53 -177.389992 0.0116 BFGS: 94 18:30:53 -177.389985 0.0119 BFGS: 95 18:30:53 -177.389977 0.0118 BFGS: 96 18:30:54 -177.389976 0.0112 BFGS: 97 18:30:54 -177.389987 0.0097 BFGS: 98 18:30:54 -177.390022 0.0070 BFGS: 99 18:30:54 -177.390087 0.0073 BFGS: 100 18:30:54 -177.390158 0.0071 BFGS: 101 18:30:54 -177.390198 0.0047 BFGS: 102 18:30:54 -177.390205 0.0027 BFGS: 103 18:30:54 -177.390198 0.0012 BFGS: 104 18:30:54 -177.390191 0.0010 BFGS: 105 18:30:54 -177.390189 0.0010 BFGS: 106 18:30:54 -177.390190 0.0008 BFGS: 107 18:30:54 -177.390193 0.0005 BFGS: 108 18:30:55 -177.390194 0.0002 BFGS: 109 18:30:55 -177.390195 0.0001 BFGS: 110 18:30:55 -177.390195 0.0001 BFGS: 111 18:30:55 -177.390194 0.0001 BFGS: 112 18:30:55 -177.390194 0.0000 BFGS: 113 18:30:55 -177.390194 0.0000 BFGS: 114 18:30:55 -177.390194 0.0000 BFGS: 115 18:30:55 -177.390194 0.0000 BFGS: 116 18:30:55 -177.390194 0.0000 BFGS: 117 18:30:55 -177.390194 0.0000 BFGS: 118 18:30:55 -177.390194 0.0000 BFGS: 119 18:30:55 -177.390194 0.0000 Minimization converged after 119 steps. Maximum force component: 4.823572010163759e-09 eV/Angstrom Maximum stress component: 3.205174532164403e-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', '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] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.30655933e-35 5.27490812e-01 2.50000000e-01] [0.00000000e+00 4.72509188e-01 7.50000000e-01] [5.00000000e-01 2.74908124e-02 2.50000000e-01] [5.00000000e-01 9.72509188e-01 7.50000000e-01] [0.00000000e+00 7.34421014e-01 8.80475004e-01] [0.00000000e+00 2.65578986e-01 3.80475004e-01] [8.57081996e-36 7.34421014e-01 6.19524996e-01] [0.00000000e+00 2.65578986e-01 1.19524996e-01] [5.00000000e-01 2.34421014e-01 8.80475004e-01] [5.00000000e-01 7.65578986e-01 3.80475004e-01] [5.00000000e-01 2.34421014e-01 6.19524996e-01] [5.00000000e-01 7.65578986e-01 1.19524996e-01] [1.84130170e-36 1.82124548e-01 2.50000000e-01] [4.27530933e-36 8.17875452e-01 7.50000000e-01] [5.00000000e-01 6.82124548e-01 2.50000000e-01] [5.00000000e-01 3.17875452e-01 7.50000000e-01] [0.00000000e+00 6.51219647e-01 4.83608855e-01] [0.00000000e+00 3.48780353e-01 9.83608855e-01] [1.60160280e-36 6.51219647e-01 1.63911446e-02] [6.28668140e-36 3.48780353e-01 5.16391145e-01] [5.00000000e-01 1.51219647e-01 4.83608855e-01] [5.00000000e-01 8.48780353e-01 9.83608855e-01] [5.00000000e-01 1.51219647e-01 1.63911446e-02] [5.00000000e-01 8.48780353e-01 5.16391145e-01] [0.00000000e+00 9.39615384e-01 3.59550792e-01] [4.66671760e-36 6.03846163e-02 8.59550792e-01] [0.00000000e+00 9.39615384e-01 1.40449208e-01] [4.94271268e-36 6.03846163e-02 6.40449208e-01] [5.00000000e-01 4.39615384e-01 3.59550792e-01] [5.00000000e-01 5.60384616e-01 8.59550792e-01] [5.00000000e-01 4.39615384e-01 1.40449208e-01] [5.00000000e-01 5.60384616e-01 6.40449208e-01]] cellpar = Cell([[2.860509048411159, 2.0532100877260673e-37, 0.0], [8.46744892710949e-36, 9.65471457834536, 0.0], [0.0, 0.0, 11.250064565375816]]) 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] [ 1.05775489e-31 -2.47308848e-09 0.00000000e+00] [-3.52584962e-32 2.47308848e-09 0.00000000e+00] [ 1.41033985e-31 -2.47308848e-09 0.00000000e+00] [ 2.16896628e-45 2.47308848e-09 0.00000000e+00] [-1.41033985e-31 -4.82357201e-09 -3.82588689e-09] [-7.05169924e-32 4.82357201e-09 -3.82588689e-09] [ 7.05169924e-32 -4.82357201e-09 3.82588689e-09] [ 1.41033985e-31 4.82357201e-09 3.82588689e-09] [-1.41033985e-31 -4.82357201e-09 -3.82588689e-09] [-7.05169924e-32 4.82357201e-09 -3.82588689e-09] [ 1.41033985e-31 -4.82357201e-09 3.82588689e-09] [ 1.41033985e-31 4.82357201e-09 3.82588689e-09] [ 3.65677624e-45 3.92447573e-09 -5.67983111e-28] [-3.44187263e-45 -3.92447573e-09 5.67983111e-28] [ 3.44187263e-45 3.92447573e-09 -1.13596622e-27] [-3.44187263e-45 -3.92447573e-09 1.13596622e-27] [-2.93542334e-45 -3.34701452e-09 2.26338966e-09] [-1.65714932e-30 3.34701452e-09 2.26338966e-09] [ 1.67477857e-30 -3.34701452e-09 -2.26338966e-09] [ 2.93542334e-45 3.34701452e-09 -2.26338966e-09] [ 3.52584962e-32 -3.34701452e-09 2.26338966e-09] [-1.58663233e-30 3.34701452e-09 2.26338966e-09] [ 1.63952007e-30 -3.34701452e-09 -2.26338966e-09] [-3.52584962e-32 3.34701452e-09 -2.26338966e-09] [-1.72952180e-45 -1.97202717e-09 2.51695205e-09] [ 1.72952180e-45 1.97202717e-09 2.51695205e-09] [-1.72952180e-45 -1.97202717e-09 -2.51695205e-09] [ 1.72952180e-45 1.97202717e-09 -2.51695205e-09] [-1.72952180e-45 -1.97202717e-09 2.51695205e-09] [ 1.72952180e-45 1.97202717e-09 2.51695205e-09] [-1.83875285e-45 -1.97202717e-09 -2.51695205e-09] [ 1.72952180e-45 1.97202717e-09 -2.51695205e-09]] stress = [ 2.68533479e-10 -1.43794042e-10 -3.20517453e-10 0.00000000e+00 0.00000000e+00 -5.71278216e-32] energy per atom = -4.867148411692889 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0