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: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== 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 11:20:17 -278.778958 1.427106 BFGS: 1 11:20:18 -279.347866 1.303021 BFGS: 2 11:20:19 -280.447047 1.001710 BFGS: 3 11:20:19 -281.185817 0.696583 BFGS: 4 11:20:19 -281.605961 0.527768 BFGS: 5 11:20:20 -281.748636 0.588759 BFGS: 6 11:20:20 -281.783392 0.435595 BFGS: 7 11:20:21 -281.833238 0.208283 BFGS: 8 11:20:21 -281.837314 0.207263 BFGS: 9 11:20:22 -281.867292 0.194038 BFGS: 10 11:20:22 -281.872076 0.191642 BFGS: 11 11:20:23 -281.880926 0.187552 BFGS: 12 11:20:23 -281.892583 0.181951 BFGS: 13 11:20:23 -281.906550 0.214177 BFGS: 14 11:20:24 -281.921577 0.231606 BFGS: 15 11:20:24 -281.935631 0.216232 BFGS: 16 11:20:25 -281.948592 0.183751 BFGS: 17 11:20:25 -281.960288 0.161791 BFGS: 18 11:20:25 -281.971517 0.159123 BFGS: 19 11:20:26 -281.982717 0.156659 BFGS: 20 11:20:26 -281.994225 0.154220 BFGS: 21 11:20:27 -282.006210 0.153953 BFGS: 22 11:20:27 -282.019338 0.157510 BFGS: 23 11:20:27 -282.033413 0.160936 BFGS: 24 11:20:27 -282.048351 0.164067 BFGS: 25 11:20:28 -282.064021 0.166804 BFGS: 26 11:20:28 -282.080237 0.175502 BFGS: 27 11:20:28 -282.096503 0.185213 BFGS: 28 11:20:28 -282.113579 0.188748 BFGS: 29 11:20:29 -282.130600 0.186865 BFGS: 30 11:20:29 -282.147728 0.180165 BFGS: 31 11:20:30 -282.164880 0.177659 BFGS: 32 11:20:30 -282.182019 0.196052 BFGS: 33 11:20:30 -282.198935 0.211609 BFGS: 34 11:20:30 -282.215576 0.223459 BFGS: 35 11:20:31 -282.231038 0.231679 BFGS: 36 11:20:31 -282.245315 0.237009 BFGS: 37 11:20:31 -282.273576 0.235605 BFGS: 38 11:20:31 -282.568320 0.363097 BFGS: 39 11:20:31 -282.254635 3.692210 BFGS: 40 11:20:31 -282.352168 3.482008 BFGS: 41 11:20:32 -282.636558 1.919028 BFGS: 42 11:20:32 -282.725628 0.379846 BFGS: 43 11:20:32 -282.752551 0.283062 BFGS: 44 11:20:33 -282.782568 0.248861 BFGS: 45 11:20:33 -282.818416 0.243890 BFGS: 46 11:20:33 -282.860136 0.234348 BFGS: 47 11:20:33 -282.917304 0.256328 BFGS: 48 11:20:34 -282.970415 0.301252 BFGS: 49 11:20:34 -283.005888 0.288291 BFGS: 50 11:20:34 -283.048779 0.252732 BFGS: 51 11:20:35 -283.107155 0.352776 BFGS: 52 11:20:35 -283.255795 1.241833 BFGS: 53 11:20:35 -282.828252 3.610486 BFGS: 54 11:20:36 -283.456933 1.209276 BFGS: 55 11:20:36 -283.510234 0.730162 BFGS: 56 11:20:36 -283.534456 0.267489 BFGS: 57 11:20:36 -283.564753 0.294628 BFGS: 58 11:20:37 -283.592778 0.287060 BFGS: 59 11:20:37 -283.617537 0.342620 BFGS: 60 11:20:37 -283.635932 0.244312 BFGS: 61 11:20:37 -283.644510 0.178392 BFGS: 62 11:20:38 -283.648580 0.171454 BFGS: 63 11:20:38 -283.652856 0.177419 BFGS: 64 11:20:38 -283.659421 0.191872 BFGS: 65 11:20:39 -283.666571 0.162517 BFGS: 66 11:20:39 -283.671976 0.148698 BFGS: 67 11:20:39 -283.678992 0.176960 BFGS: 68 11:20:39 -283.689255 0.198220 BFGS: 69 11:20:40 -283.699054 0.208831 BFGS: 70 11:20:40 -283.708089 0.198515 BFGS: 71 11:20:40 -283.716310 0.187828 BFGS: 72 11:20:41 -283.723697 0.160751 BFGS: 73 11:20:41 -283.730542 0.144779 BFGS: 74 11:20:41 -283.737122 0.125458 BFGS: 75 11:20:42 -283.743790 0.150264 BFGS: 76 11:20:42 -283.750665 0.180343 BFGS: 77 11:20:42 -283.757870 0.193677 BFGS: 78 11:20:42 -283.765305 0.198206 BFGS: 79 11:20:43 -283.772840 0.186048 BFGS: 80 11:20:43 -283.779634 0.164012 BFGS: 81 11:20:43 -283.785705 0.127255 BFGS: 82 11:20:44 -283.790832 0.115746 BFGS: 83 11:20:44 -283.795024 0.106231 BFGS: 84 11:20:44 -283.798228 0.094587 BFGS: 85 11:20:44 -283.800731 0.088090 BFGS: 86 11:20:45 -283.804022 0.095646 BFGS: 87 11:20:45 -283.805808 0.100823 BFGS: 88 11:20:45 -283.806975 0.066385 BFGS: 89 11:20:46 -283.807758 0.063972 BFGS: 90 11:20:46 -283.808634 0.048471 BFGS: 91 11:20:47 -283.809483 0.050284 BFGS: 92 11:20:47 -283.810704 0.050513 BFGS: 93 11:20:47 -283.811988 0.043659 BFGS: 94 11:20:47 -283.813077 0.047848 BFGS: 95 11:20:48 -283.813741 0.055335 BFGS: 96 11:20:48 -283.814365 0.054096 BFGS: 97 11:20:48 -283.815296 0.045484 BFGS: 98 11:20:49 -283.816605 0.036821 BFGS: 99 11:20:49 -283.817752 0.038997 BFGS: 100 11:20:49 -283.818324 0.039192 BFGS: 101 11:20:50 -283.818577 0.033147 BFGS: 102 11:20:50 -283.818806 0.025234 BFGS: 103 11:20:50 -283.819111 0.014473 BFGS: 104 11:20:51 -283.819362 0.013954 BFGS: 105 11:20:51 -283.819473 0.013301 BFGS: 106 11:20:51 -283.819511 0.012254 BFGS: 107 11:20:51 -283.819543 0.011318 BFGS: 108 11:20:52 -283.819592 0.010343 BFGS: 109 11:20:52 -283.819651 0.009698 BFGS: 110 11:20:52 -283.819700 0.009545 BFGS: 111 11:20:52 -283.819729 0.009567 BFGS: 112 11:20:53 -283.819743 0.009381 BFGS: 113 11:20:54 -283.819753 0.008813 BFGS: 114 11:20:54 -283.819761 0.009134 BFGS: 115 11:20:54 -283.819771 0.009810 BFGS: 116 11:20:54 -283.819783 0.010283 BFGS: 117 11:20:55 -283.819801 0.010519 BFGS: 118 11:20:55 -283.819825 0.010384 BFGS: 119 11:20:56 -283.819855 0.010005 BFGS: 120 11:20:56 -283.819889 0.009451 BFGS: 121 11:20:56 -283.819914 0.010804 BFGS: 122 11:20:57 -283.819925 0.009978 BFGS: 123 11:20:57 -283.819933 0.009583 BFGS: 124 11:20:57 -283.819944 0.010052 BFGS: 125 11:20:58 -283.819962 0.010427 BFGS: 126 11:20:58 -283.819982 0.010477 BFGS: 127 11:20:58 -283.819998 0.010283 BFGS: 128 11:20:59 -283.820013 0.009927 BFGS: 129 11:20:59 -283.820031 0.009444 BFGS: 130 11:20:59 -283.820050 0.009083 BFGS: 131 11:21:00 -283.820062 0.009222 BFGS: 132 11:21:00 -283.820063 0.009758 BFGS: 133 11:21:00 -283.820062 0.010144 BFGS: 134 11:21:01 -283.820062 0.010401 BFGS: 135 11:21:01 -283.820066 0.010510 BFGS: 136 11:21:02 -283.820078 0.010278 BFGS: 137 11:21:02 -283.820092 0.009730 BFGS: 138 11:21:03 -283.820100 0.009281 BFGS: 139 11:21:03 -283.820106 0.008955 BFGS: 140 11:21:03 -283.820111 0.008564 BFGS: 141 11:21:04 -283.820118 0.008365 BFGS: 142 11:21:04 -283.820126 0.008468 BFGS: 143 11:21:04 -283.820131 0.008268 BFGS: 144 11:21:05 -283.820131 0.008119 BFGS: 145 11:21:05 -283.820129 0.008470 BFGS: 146 11:21:05 -283.820128 0.008666 BFGS: 147 11:21:06 -283.820127 0.008805 BFGS: 148 11:21:06 -283.820128 0.008891 BFGS: 149 11:21:06 -283.820130 0.008903 BFGS: 150 11:21:07 -283.820134 0.008785 BFGS: 151 11:21:07 -283.820137 0.008604 BFGS: 152 11:21:07 -283.820138 0.008487 BFGS: 153 11:21:08 -283.820139 0.008411 BFGS: 154 11:21:08 -283.820140 0.008355 BFGS: 155 11:21:08 -283.820141 0.008334 BFGS: 156 11:21:09 -283.820142 0.008361 BFGS: 157 11:21:09 -283.820143 0.008401 BFGS: 158 11:21:09 -283.820143 0.008427 BFGS: 159 11:21:10 -283.820143 0.008444 BFGS: 160 11:21:10 -283.820143 0.008455 BFGS: 161 11:21:10 -283.820144 0.008453 BFGS: 162 11:21:11 -283.820144 0.008441 BFGS: 163 11:21:11 -283.820143 0.008431 BFGS: 164 11:21:11 -283.820143 0.008427 BFGS: 165 11:21:12 -283.820143 0.008424 BFGS: 166 11:21:12 -283.820143 0.008424 BFGS: 167 11:21:12 -283.820143 0.008427 BFGS: 168 11:21:12 -283.820143 0.008432 BFGS: 169 11:21:13 -283.820143 0.008437 BFGS: 170 11:21:13 -283.820143 0.008438 BFGS: 171 11:21:13 -283.820143 0.008438 BFGS: 172 11:21:13 -283.820143 0.008438 BFGS: 173 11:21:14 -283.820143 0.008437 BFGS: 174 11:21:14 -283.820143 0.008437 BFGS: 175 11:21:14 -283.820143 0.008436 BFGS: 176 11:21:14 -283.820143 0.008435 BFGS: 177 11:21:15 -283.820143 0.008433 BFGS: 178 11:21:15 -283.820143 0.008429 BFGS: 179 11:21:15 -283.820143 0.008424 BFGS: 180 11:21:15 -283.820144 0.008414 BFGS: 181 11:21:16 -283.820144 0.008399 BFGS: 182 11:21:16 -283.820146 0.008372 BFGS: 183 11:21:16 -283.820148 0.008324 BFGS: 184 11:21:16 -283.820151 0.008236 BFGS: 185 11:21:17 -283.820159 0.008068 BFGS: 186 11:21:17 -283.820175 0.007734 BFGS: 187 11:21:17 -283.820209 0.007468 BFGS: 188 11:21:18 -283.820279 0.006809 BFGS: 189 11:21:18 -283.820400 0.007424 BFGS: 190 11:21:18 -283.820544 0.007123 BFGS: 191 11:21:18 -283.820617 0.003694 BFGS: 192 11:21:19 -283.820617 0.000752 BFGS: 193 11:21:19 -283.820610 0.000065 BFGS: 194 11:21:19 -283.820609 0.000007 BFGS: 195 11:21:20 -283.820609 0.000002 BFGS: 196 11:21:20 -283.820609 0.000001 BFGS: 197 11:21:20 -283.820609 0.000000 BFGS: 198 11:21:20 -283.820609 0.000000 BFGS: 199 11:21:21 -283.820609 0.000000 BFGS: 200 11:21:21 -283.820609 0.000000 Minimization converged after 200 steps. Maximum force component: 3.5611069753815852e-09 eV/Angstrom Maximum stress component: 2.227518283068931e-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] [2.16076862e-51 5.00000000e-01 5.00000000e-01] [2.16076862e-51 5.00000000e-01 0.00000000e+00] [4.83188422e-01 2.50000000e-01 0.00000000e+00] [5.16811578e-01 7.50000000e-01 5.00000000e-01] [5.16811578e-01 7.50000000e-01 0.00000000e+00] [4.83188422e-01 2.50000000e-01 5.00000000e-01] [4.53424448e-01 5.67788892e-02 2.50000000e-01] [5.46575552e-01 9.43221111e-01 7.50000000e-01] [5.46575552e-01 5.56778889e-01 2.50000000e-01] [4.53424448e-01 4.43221111e-01 7.50000000e-01] [9.40596573e-01 1.93162207e-01 2.50000000e-01] [5.94034272e-02 8.06837793e-01 7.50000000e-01] [5.94034272e-02 6.93162207e-01 2.50000000e-01] [9.40596573e-01 3.06837793e-01 7.50000000e-01] [2.40046116e-01 3.73404840e-01 2.50000000e-01] [7.59953884e-01 6.26595160e-01 7.50000000e-01] [7.59953884e-01 8.73404840e-01 2.50000000e-01] [2.40046116e-01 1.26595160e-01 7.50000000e-01] [7.40454630e-01 3.76441346e-01 2.50000000e-01] [2.59545370e-01 6.23558654e-01 7.50000000e-01] [2.59545370e-01 8.76441346e-01 2.50000000e-01] [7.40454630e-01 1.23558654e-01 7.50000000e-01] [2.34471994e-01 9.98696600e-01 2.50000000e-01] [7.65528006e-01 1.30339986e-03 7.50000000e-01] [7.65528006e-01 4.98696600e-01 2.50000000e-01] [2.34471994e-01 5.01303400e-01 7.50000000e-01] [8.01873750e-01 9.88200976e-01 2.50000000e-01] [1.98126250e-01 1.17990236e-02 7.50000000e-01] [1.98126250e-01 4.88200976e-01 2.50000000e-01] [8.01873750e-01 5.11799024e-01 7.50000000e-01] [2.84394963e-01 2.60163852e-01 2.50000000e-01] [7.15605037e-01 7.39836148e-01 7.50000000e-01] [7.15605037e-01 7.60163852e-01 2.50000000e-01] [2.84394963e-01 2.39836148e-01 7.50000000e-01] [7.16261622e-01 2.53336584e-01 2.50000000e-01] [2.83738378e-01 7.46663416e-01 7.50000000e-01] [2.83738378e-01 7.53336584e-01 2.50000000e-01] [7.16261622e-01 2.46663416e-01 7.50000000e-01] [5.09017268e-01 8.61066066e-01 5.08019754e-02] [4.90982732e-01 1.38933934e-01 5.50801975e-01] [4.90982732e-01 3.61066066e-01 4.49198025e-01] [5.09017268e-01 6.38933934e-01 9.49198025e-01] [4.90982732e-01 1.38933934e-01 9.49198025e-01] [5.09017268e-01 8.61066066e-01 4.49198025e-01] [5.09017268e-01 6.38933934e-01 5.50801975e-01] [4.90982732e-01 3.61066066e-01 5.08019754e-02] [1.87355707e-02 8.89057225e-01 5.14633878e-02] [9.81264429e-01 1.10942775e-01 5.51463388e-01] [9.81264429e-01 3.89057225e-01 4.48536612e-01] [1.87355707e-02 6.10942775e-01 9.48536612e-01] [9.81264429e-01 1.10942775e-01 9.48536612e-01] [1.87355707e-02 8.89057225e-01 4.48536612e-01] [1.87355707e-02 6.10942775e-01 5.51463388e-01] [9.81264429e-01 3.89057225e-01 5.14633878e-02]] cellpar = Cell([[6.18475453520068, 4.6357007239295704e-36, 0.0], [-3.747241871017486e-35, 17.602105701272386, 0.0], [0.0, 0.0, 6.384610262400075]]) 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] [ 1.28469837e-10 4.55003768e-25 -2.06297884e-26] [-1.28469837e-10 -9.10007536e-25 2.06297884e-26] [-1.28469837e-10 -2.27501884e-24 2.06297884e-26] [ 1.28469837e-10 9.62928622e-47 2.06297884e-26] [-3.11294736e-09 -1.55517353e-09 0.00000000e+00] [ 3.11294736e-09 1.55517353e-09 0.00000000e+00] [ 3.11294736e-09 -1.55517353e-09 0.00000000e+00] [-3.11294736e-09 1.55517353e-09 0.00000000e+00] [-2.38772615e-09 1.86291130e-09 5.03656943e-30] [ 2.38772615e-09 -1.86291130e-09 -5.03656943e-30] [ 2.38772615e-09 1.86291130e-09 5.03656943e-30] [-2.38772615e-09 -1.86291130e-09 -5.03656943e-30] [-1.79744514e-10 2.24381540e-10 6.29571179e-31] [ 1.79744514e-10 -2.24381540e-10 0.00000000e+00] [ 1.79744514e-10 2.24381540e-10 0.00000000e+00] [-1.79744514e-10 -2.24381540e-10 -2.51828472e-30] [ 2.53980331e-10 -3.88724223e-10 0.00000000e+00] [-2.53980331e-10 3.88724223e-10 0.00000000e+00] [-2.53980331e-10 -3.88724223e-10 0.00000000e+00] [ 2.53980331e-10 3.88724223e-10 0.00000000e+00] [ 3.56110698e-09 2.05792049e-09 -3.14785589e-31] [-3.56110698e-09 -2.05792049e-09 3.93481987e-31] [-3.56110698e-09 2.05792049e-09 -3.14785589e-31] [ 3.56110698e-09 -2.05792049e-09 3.14785589e-31] [ 1.07112406e-09 -8.62413523e-10 -1.00731389e-29] [-1.07112406e-09 8.62413523e-10 1.00731389e-29] [-1.07112406e-09 -8.62413523e-10 -1.00731389e-29] [ 1.07112406e-09 8.62413523e-10 1.00731389e-29] [-3.15422171e-10 -5.11783763e-10 0.00000000e+00] [ 3.15422171e-10 5.11783763e-10 0.00000000e+00] [ 3.15422171e-10 -5.11783763e-10 0.00000000e+00] [-3.15422171e-10 5.11783763e-10 -1.27881646e-31] [ 3.10364170e-09 -2.46281818e-09 0.00000000e+00] [-3.10364170e-09 2.46281818e-09 -7.86963974e-32] [-3.10364170e-09 -2.46281818e-09 0.00000000e+00] [ 3.10364170e-09 2.46281818e-09 3.93481987e-32] [-5.95725367e-11 -3.59735799e-10 4.37140871e-10] [ 5.95725367e-11 3.59735799e-10 4.37140871e-10] [ 5.95725367e-11 -3.59735799e-10 -4.37140871e-10] [-5.95725367e-11 3.59735799e-10 -4.37140871e-10] [ 5.95725367e-11 3.59735799e-10 -4.37140871e-10] [-5.95725367e-11 -3.59735799e-10 -4.37140871e-10] [-5.95725367e-11 3.59735799e-10 4.37140871e-10] [ 5.95725367e-11 -3.59735799e-10 4.37140871e-10] [-1.25694132e-10 7.44419770e-10 7.49277009e-10] [ 1.25694132e-10 -7.44419770e-10 7.49277009e-10] [ 1.25694132e-10 7.44419770e-10 -7.49277009e-10] [-1.25694132e-10 -7.44419770e-10 -7.49277009e-10] [ 1.25694132e-10 -7.44419770e-10 -7.49277009e-10] [-1.25694132e-10 7.44419770e-10 -7.49277009e-10] [-1.25694132e-10 -7.44419770e-10 7.49277009e-10] [ 1.25694132e-10 7.44419770e-10 7.49277009e-10]] stress = [-5.23265608e-12 7.60751196e-13 -2.22751828e-11 0.00000000e+00 0.00000000e+00 -5.93612838e-29] energy per atom = -5.0061436888113775 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0