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 09:04:33 -278.778958 1.427106 BFGS: 1 09:04:34 -279.347866 1.303021 BFGS: 2 09:04:34 -280.447047 1.001710 BFGS: 3 09:04:35 -281.185817 0.696583 BFGS: 4 09:04:35 -281.605961 0.527768 BFGS: 5 09:04:36 -281.748636 0.588759 BFGS: 6 09:04:36 -281.783392 0.435595 BFGS: 7 09:04:37 -281.833238 0.208283 BFGS: 8 09:04:37 -281.837314 0.207263 BFGS: 9 09:04:37 -281.867292 0.194038 BFGS: 10 09:04:37 -281.872076 0.191642 BFGS: 11 09:04:38 -281.880926 0.187552 BFGS: 12 09:04:38 -281.892583 0.181951 BFGS: 13 09:04:38 -281.906550 0.214177 BFGS: 14 09:04:39 -281.921577 0.231606 BFGS: 15 09:04:39 -281.935631 0.216232 BFGS: 16 09:04:40 -281.948592 0.183751 BFGS: 17 09:04:40 -281.960288 0.161791 BFGS: 18 09:04:41 -281.971517 0.159123 BFGS: 19 09:04:41 -281.982717 0.156659 BFGS: 20 09:04:42 -281.994225 0.154220 BFGS: 21 09:04:42 -282.006210 0.153953 BFGS: 22 09:04:42 -282.019338 0.157510 BFGS: 23 09:04:42 -282.033413 0.160936 BFGS: 24 09:04:42 -282.048351 0.164067 BFGS: 25 09:04:42 -282.064021 0.166804 BFGS: 26 09:04:42 -282.080237 0.175502 BFGS: 27 09:04:43 -282.096503 0.185213 BFGS: 28 09:04:43 -282.113579 0.188748 BFGS: 29 09:04:43 -282.130600 0.186865 BFGS: 30 09:04:43 -282.147728 0.180165 BFGS: 31 09:04:43 -282.164880 0.177659 BFGS: 32 09:04:43 -282.182019 0.196052 BFGS: 33 09:04:43 -282.198935 0.211609 BFGS: 34 09:04:44 -282.215576 0.223459 BFGS: 35 09:04:44 -282.231038 0.231679 BFGS: 36 09:04:44 -282.245315 0.237009 BFGS: 37 09:04:44 -282.273577 0.235605 BFGS: 38 09:04:44 -282.568316 0.363154 BFGS: 39 09:04:44 -282.255795 3.689796 BFGS: 40 09:04:44 -282.353324 3.478981 BFGS: 41 09:04:44 -282.636711 1.916682 BFGS: 42 09:04:45 -282.725497 0.388038 BFGS: 43 09:04:45 -282.752497 0.283065 BFGS: 44 09:04:45 -282.782481 0.248937 BFGS: 45 09:04:45 -282.818257 0.245120 BFGS: 46 09:04:45 -282.859935 0.235287 BFGS: 47 09:04:45 -282.917099 0.256115 BFGS: 48 09:04:45 -282.970102 0.301155 BFGS: 49 09:04:45 -283.005660 0.288625 BFGS: 50 09:04:45 -283.048153 0.253586 BFGS: 51 09:04:46 -283.106890 0.351995 BFGS: 52 09:04:46 -283.253332 1.227482 BFGS: 53 09:04:47 -282.840068 3.605612 BFGS: 54 09:04:48 -283.453189 1.251348 BFGS: 55 09:04:48 -283.510677 0.706893 BFGS: 56 09:04:48 -283.534333 0.268300 BFGS: 57 09:04:49 -283.565051 0.294564 BFGS: 58 09:04:49 -283.593027 0.295251 BFGS: 59 09:04:50 -283.617616 0.347134 BFGS: 60 09:04:50 -283.636009 0.243552 BFGS: 61 09:04:51 -283.644483 0.178022 BFGS: 62 09:04:51 -283.648555 0.171099 BFGS: 63 09:04:51 -283.652865 0.177609 BFGS: 64 09:04:52 -283.659459 0.191010 BFGS: 65 09:04:52 -283.666634 0.162479 BFGS: 66 09:04:53 -283.672041 0.149984 BFGS: 67 09:04:53 -283.679079 0.176095 BFGS: 68 09:04:53 -283.689386 0.200950 BFGS: 69 09:04:54 -283.699166 0.206391 BFGS: 70 09:04:54 -283.708206 0.200754 BFGS: 71 09:04:55 -283.716398 0.182982 BFGS: 72 09:04:55 -283.723785 0.163883 BFGS: 73 09:04:56 -283.730607 0.137244 BFGS: 74 09:04:56 -283.737234 0.121591 BFGS: 75 09:04:56 -283.743935 0.155830 BFGS: 76 09:04:57 -283.750905 0.181028 BFGS: 77 09:04:57 -283.758142 0.197905 BFGS: 78 09:04:58 -283.765625 0.197548 BFGS: 79 09:04:58 -283.772974 0.189141 BFGS: 80 09:04:59 -283.779801 0.162511 BFGS: 81 09:04:59 -283.785716 0.133724 BFGS: 82 09:05:00 -283.790847 0.109627 BFGS: 83 09:05:00 -283.794955 0.112833 BFGS: 84 09:05:00 -283.798197 0.087125 BFGS: 85 09:05:01 -283.800690 0.096679 BFGS: 86 09:05:01 -283.803925 0.102691 BFGS: 87 09:05:02 -283.805824 0.077079 BFGS: 88 09:05:02 -283.806951 0.074821 BFGS: 89 09:05:02 -283.807817 0.057561 BFGS: 90 09:05:03 -283.808616 0.047366 BFGS: 91 09:05:03 -283.809524 0.050738 BFGS: 92 09:05:04 -283.810645 0.047059 BFGS: 93 09:05:04 -283.812005 0.042051 BFGS: 94 09:05:05 -283.813082 0.047611 BFGS: 95 09:05:05 -283.813764 0.055692 BFGS: 96 09:05:06 -283.814381 0.054466 BFGS: 97 09:05:06 -283.815317 0.045666 BFGS: 98 09:05:07 -283.816617 0.034150 BFGS: 99 09:05:07 -283.817763 0.036488 BFGS: 100 09:05:08 -283.818334 0.038231 BFGS: 101 09:05:09 -283.818587 0.032944 BFGS: 102 09:05:09 -283.818816 0.025783 BFGS: 103 09:05:09 -283.819117 0.015228 BFGS: 104 09:05:10 -283.819366 0.014352 BFGS: 105 09:05:10 -283.819475 0.013606 BFGS: 106 09:05:11 -283.819511 0.012439 BFGS: 107 09:05:11 -283.819541 0.011427 BFGS: 108 09:05:11 -283.819589 0.010355 BFGS: 109 09:05:12 -283.819648 0.009682 BFGS: 110 09:05:12 -283.819699 0.009566 BFGS: 111 09:05:13 -283.819730 0.009676 BFGS: 112 09:05:13 -283.819745 0.009539 BFGS: 113 09:05:14 -283.819755 0.008995 BFGS: 114 09:05:14 -283.819763 0.008988 BFGS: 115 09:05:14 -283.819771 0.009774 BFGS: 116 09:05:15 -283.819782 0.010305 BFGS: 117 09:05:15 -283.819800 0.010594 BFGS: 118 09:05:16 -283.819825 0.010458 BFGS: 119 09:05:16 -283.819856 0.010029 BFGS: 120 09:05:16 -283.819892 0.009410 BFGS: 121 09:05:17 -283.819916 0.010286 BFGS: 122 09:05:17 -283.819927 0.009627 BFGS: 123 09:05:17 -283.819932 0.009608 BFGS: 124 09:05:18 -283.819942 0.010161 BFGS: 125 09:05:18 -283.819958 0.010598 BFGS: 126 09:05:18 -283.819978 0.010642 BFGS: 127 09:05:19 -283.819995 0.010398 BFGS: 128 09:05:19 -283.820010 0.009993 BFGS: 129 09:05:19 -283.820028 0.009446 BFGS: 130 09:05:20 -283.820048 0.009025 BFGS: 131 09:05:20 -283.820059 0.009147 BFGS: 132 09:05:20 -283.820059 0.009737 BFGS: 133 09:05:21 -283.820057 0.010182 BFGS: 134 09:05:21 -283.820056 0.010482 BFGS: 135 09:05:21 -283.820060 0.010640 BFGS: 136 09:05:22 -283.820071 0.010434 BFGS: 137 09:05:22 -283.820085 0.009859 BFGS: 138 09:05:22 -283.820095 0.009367 BFGS: 139 09:05:22 -283.820100 0.009024 BFGS: 140 09:05:23 -283.820106 0.008617 BFGS: 141 09:05:23 -283.820111 0.008434 BFGS: 142 09:05:23 -283.820119 0.008539 BFGS: 143 09:05:24 -283.820124 0.008307 BFGS: 144 09:05:24 -283.820124 0.008203 BFGS: 145 09:05:24 -283.820122 0.008557 BFGS: 146 09:05:25 -283.820122 0.008750 BFGS: 147 09:05:25 -283.820121 0.008884 BFGS: 148 09:05:25 -283.820122 0.008966 BFGS: 149 09:05:26 -283.820125 0.008972 BFGS: 150 09:05:26 -283.820128 0.008849 BFGS: 151 09:05:27 -283.820131 0.008669 BFGS: 152 09:05:27 -283.820132 0.008557 BFGS: 153 09:05:28 -283.820133 0.008487 BFGS: 154 09:05:28 -283.820134 0.008434 BFGS: 155 09:05:28 -283.820135 0.008413 BFGS: 156 09:05:29 -283.820136 0.008437 BFGS: 157 09:05:29 -283.820137 0.008474 BFGS: 158 09:05:29 -283.820137 0.008498 BFGS: 159 09:05:30 -283.820137 0.008515 BFGS: 160 09:05:30 -283.820138 0.008525 BFGS: 161 09:05:30 -283.820138 0.008523 BFGS: 162 09:05:31 -283.820138 0.008513 BFGS: 163 09:05:31 -283.820137 0.008504 BFGS: 164 09:05:31 -283.820137 0.008500 BFGS: 165 09:05:32 -283.820137 0.008498 BFGS: 166 09:05:32 -283.820137 0.008498 BFGS: 167 09:05:33 -283.820137 0.008501 BFGS: 168 09:05:33 -283.820137 0.008506 BFGS: 169 09:05:33 -283.820137 0.008510 BFGS: 170 09:05:34 -283.820137 0.008512 BFGS: 171 09:05:34 -283.820137 0.008511 BFGS: 172 09:05:34 -283.820137 0.008511 BFGS: 173 09:05:35 -283.820137 0.008511 BFGS: 174 09:05:35 -283.820137 0.008510 BFGS: 175 09:05:35 -283.820137 0.008509 BFGS: 176 09:05:36 -283.820137 0.008508 BFGS: 177 09:05:36 -283.820137 0.008506 BFGS: 178 09:05:36 -283.820137 0.008503 BFGS: 179 09:05:37 -283.820137 0.008497 BFGS: 180 09:05:37 -283.820138 0.008487 BFGS: 181 09:05:37 -283.820138 0.008471 BFGS: 182 09:05:38 -283.820140 0.008444 BFGS: 183 09:05:38 -283.820142 0.008395 BFGS: 184 09:05:39 -283.820146 0.008308 BFGS: 185 09:05:39 -283.820153 0.008143 BFGS: 186 09:05:39 -283.820169 0.007927 BFGS: 187 09:05:40 -283.820202 0.007871 BFGS: 188 09:05:40 -283.820269 0.007458 BFGS: 189 09:05:40 -283.820389 0.006531 BFGS: 190 09:05:41 -283.820535 0.006568 BFGS: 191 09:05:41 -283.820617 0.003701 BFGS: 192 09:05:41 -283.820619 0.000850 BFGS: 193 09:05:41 -283.820610 0.000083 BFGS: 194 09:05:42 -283.820609 0.000010 BFGS: 195 09:05:42 -283.820609 0.000002 BFGS: 196 09:05:42 -283.820609 0.000001 BFGS: 197 09:05:43 -283.820609 0.000000 BFGS: 198 09:05:43 -283.820609 0.000000 Minimization converged after 198 steps. Maximum force component: 7.114963994634447e-09 eV/Angstrom Maximum stress component: 2.486265329655014e-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', '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] [4.83188422e-01 2.50000000e-01 0.00000000e+00] [5.16811578e-01 7.50000000e-01 5.00000000e-01] [5.16811578e-01 7.50000000e-01 1.20958283e-35] [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] [5.94034273e-02 8.06837793e-01 7.50000000e-01] [5.94034273e-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] [2.34471995e-01 9.98696600e-01 2.50000000e-01] [7.65528005e-01 1.30339980e-03 7.50000000e-01] [7.65528005e-01 4.98696600e-01 2.50000000e-01] [2.34471995e-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 5.08019755e-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 5.08019755e-02] [1.87355708e-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] [1.87355708e-02 6.10942775e-01 9.48536612e-01] [9.81264429e-01 1.10942775e-01 9.48536612e-01] [1.87355708e-02 8.89057225e-01 4.48536612e-01] [1.87355708e-02 6.10942775e-01 5.51463388e-01] [9.81264429e-01 3.89057225e-01 5.14633878e-02]] cellpar = Cell([[6.184754534198723, 3.6122387484336614e-36, 0.0], [-9.863703453675131e-36, 17.602105700170544, 0.0], [0.0, 0.0, 6.38461026302852]]) 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] [ 1.56964577e-09 9.16759954e-46 1.03148942e-26] [-1.56964577e-09 4.55003768e-25 0.00000000e+00] [-1.56964577e-09 -9.16759954e-46 -1.03148942e-26] [ 1.56964577e-09 -4.55003768e-25 0.00000000e+00] [ 5.53985857e-09 2.85499895e-09 0.00000000e+00] [-5.53985857e-09 -2.85499895e-09 -3.14785589e-31] [-5.53985857e-09 2.85499895e-09 1.25914236e-30] [ 5.53985857e-09 -2.85499895e-09 0.00000000e+00] [ 1.17469115e-09 -1.78520685e-10 0.00000000e+00] [-1.17469115e-09 1.78520685e-10 0.00000000e+00] [-1.17469115e-09 -1.78520685e-10 0.00000000e+00] [ 1.17469115e-09 1.78520685e-10 0.00000000e+00] [-1.94181307e-10 -3.77465297e-09 1.25914236e-30] [ 1.94181307e-10 3.77465297e-09 -9.44356768e-31] [ 1.94181307e-10 -3.77465297e-09 6.29571179e-31] [-1.94181307e-10 3.77465297e-09 -6.29571179e-31] [ 3.56172643e-09 2.45535730e-10 0.00000000e+00] [-3.56172643e-09 -2.45535730e-10 0.00000000e+00] [-3.56172643e-09 2.45535730e-10 0.00000000e+00] [ 3.56172643e-09 -2.45535730e-10 0.00000000e+00] [-1.39092139e-09 -2.17006473e-09 0.00000000e+00] [ 1.39092139e-09 2.17006473e-09 -3.14785589e-31] [ 1.39092139e-09 -2.17006473e-09 6.29571179e-31] [-1.39092139e-09 2.17006473e-09 0.00000000e+00] [-5.32076142e-09 2.45281321e-09 1.00731389e-29] [ 5.32076142e-09 -2.45281321e-09 -1.00731389e-29] [ 5.32076142e-09 2.45281321e-09 1.00731389e-29] [-5.32076142e-09 -2.45281321e-09 -1.00731389e-29] [-1.14314693e-09 -3.71956595e-09 1.57392795e-31] [ 1.14314693e-09 3.71956595e-09 -1.57392795e-31] [ 1.14314693e-09 -3.71956595e-09 3.14785589e-31] [-1.14314693e-09 3.71956595e-09 -6.88593477e-32] [-5.16474281e-09 8.49573382e-11 3.14785589e-31] [ 5.16474281e-09 -8.49573382e-11 -3.14785589e-31] [ 5.16474281e-09 8.49573382e-11 0.00000000e+00] [-5.16474281e-09 -8.49573382e-11 -1.57392795e-31] [ 5.49236468e-10 4.73649656e-09 -7.11496399e-09] [-5.49236468e-10 -4.73649656e-09 -7.11496399e-09] [-5.49236468e-10 4.73649656e-09 7.11496399e-09] [ 5.49236468e-10 -4.73649656e-09 7.11496399e-09] [-5.49236468e-10 -4.73649656e-09 7.11496399e-09] [ 5.49236468e-10 4.73649656e-09 7.11496399e-09] [ 5.49236468e-10 -4.73649656e-09 -7.11496399e-09] [-5.49236468e-10 4.73649656e-09 -7.11496399e-09] [-9.00708150e-10 -1.66016163e-10 -1.48263174e-09] [ 9.00708150e-10 1.66016163e-10 -1.48263174e-09] [ 9.00708150e-10 -1.66016163e-10 1.48263174e-09] [-9.00708150e-10 1.66016163e-10 1.48263174e-09] [ 9.00708150e-10 1.66016163e-10 1.48263174e-09] [-9.00708150e-10 -1.66016163e-10 1.48263174e-09] [-9.00708150e-10 1.66016163e-10 -1.48263174e-09] [ 9.00708150e-10 -1.66016163e-10 -1.48263174e-09]] stress = [ 1.04037066e-10 1.96280445e-10 2.48626533e-10 0.00000000e+00 0.00000000e+00 -5.93612838e-29] energy per atom = -5.006143688806623 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0