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 16:44:33 -170.541268 1.373449 BFGS: 1 16:44:33 -170.903852 1.238843 BFGS: 2 16:44:34 -171.687358 1.040371 BFGS: 3 16:44:34 -172.274416 1.079305 BFGS: 4 16:44:35 -172.660293 1.112872 BFGS: 5 16:44:36 -172.882398 1.136723 BFGS: 6 16:44:36 -173.018564 1.134792 BFGS: 7 16:44:37 -173.135651 1.137722 BFGS: 8 16:44:38 -173.247905 1.136513 BFGS: 9 16:44:38 -173.364924 1.132281 BFGS: 10 16:44:38 -173.484972 1.126333 BFGS: 11 16:44:39 -173.607004 1.119216 BFGS: 12 16:44:39 -173.729963 1.111287 BFGS: 13 16:44:40 -173.853015 1.102769 BFGS: 14 16:44:41 -173.975570 1.093793 BFGS: 15 16:44:42 -174.097235 1.084425 BFGS: 16 16:44:42 -174.217748 1.074689 BFGS: 17 16:44:43 -174.336927 1.064583 BFGS: 18 16:44:43 -174.454629 1.054098 BFGS: 19 16:44:43 -174.569791 1.040484 BFGS: 20 16:44:44 -174.685536 1.028865 BFGS: 21 16:44:45 -174.799081 1.016897 BFGS: 22 16:44:46 -174.910395 1.004571 BFGS: 23 16:44:47 -175.019403 0.991885 BFGS: 24 16:44:48 -175.125994 0.978834 BFGS: 25 16:44:48 -175.230036 0.965418 BFGS: 26 16:44:48 -175.331384 0.951634 BFGS: 27 16:44:49 -175.429885 0.937470 BFGS: 28 16:44:50 -175.525389 0.922915 BFGS: 29 16:44:51 -175.617750 0.907947 BFGS: 30 16:44:51 -175.706832 0.892542 BFGS: 31 16:44:52 -175.792511 0.876671 BFGS: 32 16:44:52 -175.874446 0.855420 BFGS: 33 16:44:53 -175.952455 0.837752 BFGS: 34 16:44:54 -176.026870 0.819486 BFGS: 35 16:44:55 -176.097634 0.800606 BFGS: 36 16:44:55 -176.164615 0.776396 BFGS: 37 16:44:55 -176.230224 0.756056 BFGS: 38 16:44:56 -176.291362 0.735069 BFGS: 39 16:44:57 -176.348411 0.713491 BFGS: 40 16:44:57 -176.401092 0.685491 BFGS: 41 16:44:58 -176.450588 0.662670 BFGS: 42 16:45:00 -176.496306 0.639505 BFGS: 43 16:45:01 -176.537924 0.616092 BFGS: 44 16:45:02 -176.576705 0.592330 BFGS: 45 16:45:02 -176.612728 0.570568 BFGS: 46 16:45:03 -176.645287 0.546840 BFGS: 47 16:45:04 -176.676016 0.517532 BFGS: 48 16:45:05 -176.706597 0.494693 BFGS: 49 16:45:06 -176.736048 0.472423 BFGS: 50 16:45:07 -176.764790 0.450836 BFGS: 51 16:45:08 -176.793172 0.430022 BFGS: 52 16:45:09 -176.821458 0.410038 BFGS: 53 16:45:10 -176.849821 0.390908 BFGS: 54 16:45:11 -176.877959 0.377655 BFGS: 55 16:45:12 -176.905281 0.366308 BFGS: 56 16:45:13 -176.932936 0.364280 BFGS: 57 16:45:13 -176.960580 0.353598 BFGS: 58 16:45:14 -176.987816 0.334126 BFGS: 59 16:45:15 -177.014231 0.306061 BFGS: 60 16:45:15 -177.039446 0.300758 BFGS: 61 16:45:15 -177.062608 0.297209 BFGS: 62 16:45:16 -177.085288 0.286969 BFGS: 63 16:45:17 -177.105693 0.276169 BFGS: 64 16:45:17 -177.124175 0.265420 BFGS: 65 16:45:18 -177.141325 0.255480 BFGS: 66 16:45:18 -177.157910 0.247345 BFGS: 67 16:45:18 -177.174731 0.242411 BFGS: 68 16:45:19 -177.192421 0.242896 BFGS: 69 16:45:19 -177.206801 0.255521 BFGS: 70 16:45:20 -177.222719 0.257637 BFGS: 71 16:45:20 -177.234372 0.259216 BFGS: 72 16:45:20 -177.248649 0.254913 BFGS: 73 16:45:21 -177.262853 0.239445 BFGS: 74 16:45:22 -177.275901 0.218503 BFGS: 75 16:45:23 -177.287146 0.195994 BFGS: 76 16:45:24 -177.297667 0.172447 BFGS: 77 16:45:25 -177.307840 0.171477 BFGS: 78 16:45:25 -177.318161 0.172728 BFGS: 79 16:45:26 -177.328186 0.169663 BFGS: 80 16:45:27 -177.338025 0.162172 BFGS: 81 16:45:27 -177.347620 0.150170 BFGS: 82 16:45:28 -177.356841 0.133380 BFGS: 83 16:45:28 -177.365503 0.111173 BFGS: 84 16:45:29 -177.373355 0.082159 BFGS: 85 16:45:29 -177.380015 0.061753 BFGS: 86 16:45:30 -177.383834 0.060424 BFGS: 87 16:45:30 -177.386163 0.054510 BFGS: 88 16:45:31 -177.388568 0.043897 BFGS: 89 16:45:32 -177.389245 0.033733 BFGS: 90 16:45:32 -177.389641 0.020646 BFGS: 91 16:45:33 -177.389890 0.011896 BFGS: 92 16:45:33 -177.389987 0.010621 BFGS: 93 16:45:34 -177.389992 0.011576 BFGS: 94 16:45:35 -177.389985 0.011889 BFGS: 95 16:45:35 -177.389977 0.011812 BFGS: 96 16:45:35 -177.389976 0.011161 BFGS: 97 16:45:36 -177.389987 0.009652 BFGS: 98 16:45:36 -177.390022 0.007014 BFGS: 99 16:45:37 -177.390087 0.007325 BFGS: 100 16:45:37 -177.390158 0.007056 BFGS: 101 16:45:38 -177.390198 0.004717 BFGS: 102 16:45:38 -177.390205 0.002651 BFGS: 103 16:45:39 -177.390198 0.001209 BFGS: 104 16:45:39 -177.390191 0.000994 BFGS: 105 16:45:40 -177.390189 0.000975 BFGS: 106 16:45:41 -177.390190 0.000788 BFGS: 107 16:45:41 -177.390193 0.000523 BFGS: 108 16:45:41 -177.390194 0.000239 BFGS: 109 16:45:42 -177.390195 0.000126 BFGS: 110 16:45:42 -177.390195 0.000093 BFGS: 111 16:45:43 -177.390194 0.000053 BFGS: 112 16:45:43 -177.390194 0.000027 BFGS: 113 16:45:44 -177.390194 0.000019 BFGS: 114 16:45:44 -177.390194 0.000009 BFGS: 115 16:45:45 -177.390194 0.000002 BFGS: 116 16:45:45 -177.390194 0.000000 BFGS: 117 16:45:46 -177.390194 0.000000 BFGS: 118 16:45:46 -177.390194 0.000000 BFGS: 119 16:45:46 -177.390194 0.000000 Minimization converged after 119 steps. Maximum force component: 4.822932383018707e-09 eV/Angstrom Maximum stress component: 3.2190719489246703e-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] [2.47366810e-34 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] [4.78024985e-36 7.34421014e-01 8.80475004e-01] [0.00000000e+00 2.65578986e-01 3.80475004e-01] [0.00000000e+00 7.34421014e-01 6.19524996e-01] [3.64936460e-36 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] [8.85744172e-36 1.82124548e-01 2.50000000e-01] [0.00000000e+00 8.17875452e-01 7.50000000e-01] [5.00000000e-01 6.82124548e-01 2.50000000e-01] [5.00000000e-01 3.17875452e-01 7.50000000e-01] [5.58261093e-36 6.51219647e-01 4.83608855e-01] [2.71649398e-36 3.48780353e-01 9.83608855e-01] [9.31813454e-36 6.51219647e-01 1.63911446e-02] [1.80433787e-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] [2.03073483e-38 9.39615384e-01 3.59550792e-01] [0.00000000e+00 6.03846163e-02 8.59550792e-01] [0.00000000e+00 9.39615384e-01 1.40449208e-01] [5.09443357e-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([[2.8605090484111453, -7.045740585856209e-37, 0.0], [1.1951281248190416e-36, 9.654714578344395, 0.0], [0.0, 0.0, 11.250064565345069]]) 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 -2.47332003e-09 4.54386489e-27] [ 3.06164859e-46 2.47332003e-09 -4.54386489e-27] [-1.05775489e-31 -2.47332003e-09 -4.54386489e-27] [ 2.64438722e-32 2.47332003e-09 4.54386489e-27] [ 3.52584962e-32 -4.82293238e-09 -3.82417276e-09] [-3.52584962e-32 4.82293238e-09 -3.82417276e-09] [ 7.05169924e-32 -4.82293238e-09 3.82417276e-09] [-7.05169924e-32 4.82293238e-09 3.82417276e-09] [-5.97016317e-46 -4.82293238e-09 -3.82417276e-09] [-1.76292481e-32 4.82293238e-09 -3.82417276e-09] [ 8.81462405e-32 -4.82293238e-09 3.82417276e-09] [-7.05169924e-32 4.82293238e-09 3.82417276e-09] [ 7.05169924e-32 3.92536115e-09 0.00000000e+00] [-4.85908670e-46 -3.92536115e-09 0.00000000e+00] [ 3.52584962e-32 3.92536115e-09 0.00000000e+00] [-1.76292481e-32 -3.92536115e-09 0.00000000e+00] [ 3.52584962e-32 -3.35585921e-09 2.26895395e-09] [ 1.76292481e-32 3.35585921e-09 2.26895395e-09] [-1.76292481e-32 -3.35585921e-09 -2.26895395e-09] [-1.76292481e-32 3.35585921e-09 -2.26895395e-09] [ 8.81462405e-33 -3.35585921e-09 2.26895395e-09] [ 4.15411734e-46 3.35585921e-09 2.26895395e-09] [-1.76292481e-32 -3.35585921e-09 -2.26895395e-09] [-2.64438722e-32 3.35585921e-09 -2.26895395e-09] [ 1.76292481e-32 -1.97577015e-09 2.54201933e-09] [-3.52584962e-32 1.97577015e-09 2.54201933e-09] [-2.44574653e-46 -1.97577015e-09 -2.54201933e-09] [ 2.44574653e-46 1.97577015e-09 -2.54201933e-09] [ 1.76292481e-32 -1.97577015e-09 2.54201933e-09] [-3.52584962e-32 1.97577015e-09 2.54201933e-09] [-2.44574653e-46 -1.97577015e-09 -2.54201933e-09] [ 2.44574653e-46 1.97577015e-09 -2.54201933e-09]] stress = [ 2.69781012e-10 -1.43901579e-10 -3.21907195e-10 0.00000000e+00 0.00000000e+00 4.46311107e-34] energy per atom = -4.867148411693217 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0