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 01:56:47 -278.778958 1.4271 BFGS: 1 01:56:47 -279.347866 1.3030 BFGS: 2 01:56:48 -280.447047 1.0017 BFGS: 3 01:56:48 -281.185817 0.6966 BFGS: 4 01:56:48 -281.605961 0.5278 BFGS: 5 01:56:48 -281.748636 0.5888 BFGS: 6 01:56:48 -281.783392 0.4356 BFGS: 7 01:56:48 -281.833238 0.2083 BFGS: 8 01:56:48 -281.837314 0.2073 BFGS: 9 01:56:48 -281.867292 0.1940 BFGS: 10 01:56:48 -281.872076 0.1916 BFGS: 11 01:56:48 -281.880926 0.1876 BFGS: 12 01:56:48 -281.892583 0.1820 BFGS: 13 01:56:48 -281.906550 0.2142 BFGS: 14 01:56:48 -281.921577 0.2316 BFGS: 15 01:56:48 -281.935631 0.2162 BFGS: 16 01:56:48 -281.948592 0.1838 BFGS: 17 01:56:48 -281.960288 0.1618 BFGS: 18 01:56:48 -281.971517 0.1591 BFGS: 19 01:56:48 -281.982717 0.1567 BFGS: 20 01:56:49 -281.994225 0.1542 BFGS: 21 01:56:49 -282.006210 0.1540 BFGS: 22 01:56:49 -282.019338 0.1575 BFGS: 23 01:56:49 -282.033413 0.1609 BFGS: 24 01:56:49 -282.048351 0.1641 BFGS: 25 01:56:49 -282.064021 0.1668 BFGS: 26 01:56:49 -282.080237 0.1755 BFGS: 27 01:56:49 -282.096503 0.1852 BFGS: 28 01:56:49 -282.113579 0.1887 BFGS: 29 01:56:49 -282.130600 0.1869 BFGS: 30 01:56:49 -282.147728 0.1802 BFGS: 31 01:56:49 -282.164880 0.1777 BFGS: 32 01:56:49 -282.182019 0.1961 BFGS: 33 01:56:49 -282.198935 0.2116 BFGS: 34 01:56:49 -282.215576 0.2235 BFGS: 35 01:56:49 -282.231038 0.2317 BFGS: 36 01:56:49 -282.245315 0.2370 BFGS: 37 01:56:49 -282.273576 0.2356 BFGS: 38 01:56:49 -282.568320 0.3631 BFGS: 39 01:56:50 -282.254635 3.6922 BFGS: 40 01:56:50 -282.352168 3.4820 BFGS: 41 01:56:50 -282.636558 1.9190 BFGS: 42 01:56:50 -282.725628 0.3798 BFGS: 43 01:56:50 -282.752551 0.2831 BFGS: 44 01:56:50 -282.782568 0.2489 BFGS: 45 01:56:50 -282.818416 0.2439 BFGS: 46 01:56:50 -282.860136 0.2343 BFGS: 47 01:56:50 -282.917304 0.2563 BFGS: 48 01:56:50 -282.970415 0.3013 BFGS: 49 01:56:50 -283.005888 0.2883 BFGS: 50 01:56:50 -283.048779 0.2527 BFGS: 51 01:56:50 -283.107155 0.3528 BFGS: 52 01:56:50 -283.255795 1.2418 BFGS: 53 01:56:50 -282.828252 3.6105 BFGS: 54 01:56:50 -283.456933 1.2093 BFGS: 55 01:56:50 -283.510234 0.7302 BFGS: 56 01:56:50 -283.534456 0.2675 BFGS: 57 01:56:50 -283.564753 0.2946 BFGS: 58 01:56:50 -283.592778 0.2871 BFGS: 59 01:56:51 -283.617537 0.3426 BFGS: 60 01:56:51 -283.635932 0.2443 BFGS: 61 01:56:51 -283.644510 0.1784 BFGS: 62 01:56:51 -283.648580 0.1715 BFGS: 63 01:56:51 -283.652856 0.1774 BFGS: 64 01:56:51 -283.659421 0.1919 BFGS: 65 01:56:51 -283.666571 0.1625 BFGS: 66 01:56:51 -283.671976 0.1487 BFGS: 67 01:56:51 -283.678992 0.1770 BFGS: 68 01:56:51 -283.689255 0.1982 BFGS: 69 01:56:51 -283.699054 0.2088 BFGS: 70 01:56:51 -283.708089 0.1985 BFGS: 71 01:56:51 -283.716310 0.1878 BFGS: 72 01:56:51 -283.723697 0.1608 BFGS: 73 01:56:51 -283.730542 0.1448 BFGS: 74 01:56:51 -283.737122 0.1255 BFGS: 75 01:56:51 -283.743790 0.1503 BFGS: 76 01:56:51 -283.750665 0.1803 BFGS: 77 01:56:51 -283.757870 0.1937 BFGS: 78 01:56:51 -283.765305 0.1982 BFGS: 79 01:56:51 -283.772840 0.1860 BFGS: 80 01:56:52 -283.779634 0.1640 BFGS: 81 01:56:52 -283.785705 0.1273 BFGS: 82 01:56:52 -283.790832 0.1157 BFGS: 83 01:56:52 -283.795024 0.1062 BFGS: 84 01:56:52 -283.798228 0.0946 BFGS: 85 01:56:52 -283.800731 0.0881 BFGS: 86 01:56:52 -283.804022 0.0956 BFGS: 87 01:56:52 -283.805808 0.1008 BFGS: 88 01:56:52 -283.806975 0.0664 BFGS: 89 01:56:52 -283.807758 0.0640 BFGS: 90 01:56:52 -283.808634 0.0485 BFGS: 91 01:56:52 -283.809483 0.0503 BFGS: 92 01:56:52 -283.810704 0.0505 BFGS: 93 01:56:52 -283.811988 0.0437 BFGS: 94 01:56:52 -283.813077 0.0478 BFGS: 95 01:56:52 -283.813741 0.0553 BFGS: 96 01:56:52 -283.814365 0.0541 BFGS: 97 01:56:52 -283.815296 0.0455 BFGS: 98 01:56:52 -283.816605 0.0368 BFGS: 99 01:56:52 -283.817752 0.0390 BFGS: 100 01:56:52 -283.818324 0.0392 BFGS: 101 01:56:53 -283.818577 0.0331 BFGS: 102 01:56:53 -283.818806 0.0252 BFGS: 103 01:56:53 -283.819111 0.0145 BFGS: 104 01:56:53 -283.819362 0.0140 BFGS: 105 01:56:53 -283.819473 0.0133 BFGS: 106 01:56:53 -283.819511 0.0123 BFGS: 107 01:56:53 -283.819543 0.0113 BFGS: 108 01:56:53 -283.819592 0.0103 BFGS: 109 01:56:53 -283.819651 0.0097 BFGS: 110 01:56:53 -283.819700 0.0095 BFGS: 111 01:56:53 -283.819729 0.0096 BFGS: 112 01:56:53 -283.819743 0.0094 BFGS: 113 01:56:53 -283.819753 0.0088 BFGS: 114 01:56:53 -283.819761 0.0091 BFGS: 115 01:56:53 -283.819771 0.0098 BFGS: 116 01:56:53 -283.819783 0.0103 BFGS: 117 01:56:53 -283.819801 0.0105 BFGS: 118 01:56:53 -283.819825 0.0104 BFGS: 119 01:56:53 -283.819855 0.0100 BFGS: 120 01:56:53 -283.819889 0.0095 BFGS: 121 01:56:53 -283.819914 0.0108 BFGS: 122 01:56:54 -283.819925 0.0100 BFGS: 123 01:56:54 -283.819933 0.0096 BFGS: 124 01:56:54 -283.819944 0.0101 BFGS: 125 01:56:54 -283.819962 0.0104 BFGS: 126 01:56:54 -283.819982 0.0105 BFGS: 127 01:56:54 -283.819998 0.0103 BFGS: 128 01:56:54 -283.820013 0.0099 BFGS: 129 01:56:54 -283.820031 0.0094 BFGS: 130 01:56:54 -283.820050 0.0091 BFGS: 131 01:56:54 -283.820062 0.0092 BFGS: 132 01:56:54 -283.820063 0.0098 BFGS: 133 01:56:54 -283.820062 0.0101 BFGS: 134 01:56:54 -283.820062 0.0104 BFGS: 135 01:56:54 -283.820066 0.0105 BFGS: 136 01:56:54 -283.820078 0.0103 BFGS: 137 01:56:54 -283.820092 0.0097 BFGS: 138 01:56:54 -283.820100 0.0093 BFGS: 139 01:56:54 -283.820106 0.0090 BFGS: 140 01:56:54 -283.820111 0.0086 BFGS: 141 01:56:54 -283.820118 0.0084 BFGS: 142 01:56:54 -283.820126 0.0085 BFGS: 143 01:56:55 -283.820131 0.0083 BFGS: 144 01:56:55 -283.820131 0.0081 BFGS: 145 01:56:55 -283.820129 0.0085 BFGS: 146 01:56:55 -283.820128 0.0087 BFGS: 147 01:56:55 -283.820127 0.0088 BFGS: 148 01:56:55 -283.820128 0.0089 BFGS: 149 01:56:55 -283.820130 0.0089 BFGS: 150 01:56:55 -283.820134 0.0088 BFGS: 151 01:56:55 -283.820137 0.0086 BFGS: 152 01:56:55 -283.820138 0.0085 BFGS: 153 01:56:55 -283.820139 0.0084 BFGS: 154 01:56:55 -283.820140 0.0084 BFGS: 155 01:56:55 -283.820141 0.0083 BFGS: 156 01:56:55 -283.820142 0.0084 BFGS: 157 01:56:55 -283.820143 0.0084 BFGS: 158 01:56:55 -283.820143 0.0084 BFGS: 159 01:56:55 -283.820143 0.0084 BFGS: 160 01:56:55 -283.820143 0.0085 BFGS: 161 01:56:55 -283.820144 0.0085 BFGS: 162 01:56:55 -283.820144 0.0084 BFGS: 163 01:56:55 -283.820143 0.0084 BFGS: 164 01:56:56 -283.820143 0.0084 BFGS: 165 01:56:56 -283.820143 0.0084 BFGS: 166 01:56:56 -283.820143 0.0084 BFGS: 167 01:56:56 -283.820143 0.0084 BFGS: 168 01:56:56 -283.820143 0.0084 BFGS: 169 01:56:56 -283.820143 0.0084 BFGS: 170 01:56:56 -283.820143 0.0084 BFGS: 171 01:56:56 -283.820143 0.0084 BFGS: 172 01:56:56 -283.820143 0.0084 BFGS: 173 01:56:56 -283.820143 0.0084 BFGS: 174 01:56:56 -283.820143 0.0084 BFGS: 175 01:56:56 -283.820143 0.0084 BFGS: 176 01:56:56 -283.820143 0.0084 BFGS: 177 01:56:56 -283.820143 0.0084 BFGS: 178 01:56:56 -283.820143 0.0084 BFGS: 179 01:56:56 -283.820143 0.0084 BFGS: 180 01:56:56 -283.820144 0.0084 BFGS: 181 01:56:56 -283.820144 0.0084 BFGS: 182 01:56:56 -283.820146 0.0084 BFGS: 183 01:56:56 -283.820148 0.0083 BFGS: 184 01:56:57 -283.820151 0.0082 BFGS: 185 01:56:57 -283.820159 0.0081 BFGS: 186 01:56:57 -283.820175 0.0077 BFGS: 187 01:56:57 -283.820209 0.0075 BFGS: 188 01:56:57 -283.820279 0.0068 BFGS: 189 01:56:57 -283.820400 0.0074 BFGS: 190 01:56:57 -283.820544 0.0071 BFGS: 191 01:56:57 -283.820617 0.0037 BFGS: 192 01:56:57 -283.820617 0.0008 BFGS: 193 01:56:57 -283.820610 0.0001 BFGS: 194 01:56:57 -283.820609 0.0000 BFGS: 195 01:56:57 -283.820609 0.0000 BFGS: 196 01:56:57 -283.820609 0.0000 BFGS: 197 01:56:57 -283.820609 0.0000 BFGS: 198 01:56:57 -283.820609 0.0000 BFGS: 199 01:56:57 -283.820609 0.0000 BFGS: 200 01:56:57 -283.820609 0.0000 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