element(s): ['Fe', 'H', 'O'] AFLOW prototype label: ABC2_oC16_36_a_a_2a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.633', '5.8265097', '1.5396126', '0.31177993', '0.3029871', '0.44130153', '0.30658408', '0.71424813', '0.30320746', '0.91560978', '0.30522136'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'H', 'O', 'O'] representative atom coordinates = [[0. 0.31177993 0.3029871 ] [0. 0.44130153 0.30658408] [0. 0.71424813 0.30320746] [0. 0.91560978 0.30522136]] spacegroup = 36 cell = [[2.633, 0, 0], [0, 15.3412, 0], [0, 0, 4.0538]] ========================================= Step Time Energy fmax BFGS: 0 18:57:08 -95.141733 6.790970 BFGS: 1 18:57:08 -97.069383 6.805945 BFGS: 2 18:57:08 -98.969606 6.757546 BFGS: 3 18:57:08 -100.813905 6.686880 BFGS: 4 18:57:08 -102.503136 6.584696 BFGS: 5 18:57:08 -103.940663 6.466756 BFGS: 6 18:57:08 -105.125591 6.348710 BFGS: 7 18:57:08 -106.135554 6.234872 BFGS: 8 18:57:08 -107.035581 6.145947 BFGS: 9 18:57:08 -107.863099 6.075374 BFGS: 10 18:57:08 -108.637570 6.042995 BFGS: 11 18:57:08 -109.367786 6.012690 BFGS: 12 18:57:08 -110.059574 5.978483 BFGS: 13 18:57:08 -110.715491 5.941203 BFGS: 14 18:57:08 -111.338887 5.907212 BFGS: 15 18:57:09 -111.932695 5.869858 BFGS: 16 18:57:09 -112.500434 5.828814 BFGS: 17 18:57:09 -113.045453 5.781746 BFGS: 18 18:57:09 -113.570994 5.728044 BFGS: 19 18:57:09 -114.080198 5.666142 BFGS: 20 18:57:09 -114.575639 5.595962 BFGS: 21 18:57:09 -115.059769 5.515833 BFGS: 22 18:57:09 -115.534840 5.425471 BFGS: 23 18:57:09 -116.002858 5.323524 BFGS: 24 18:57:09 -116.465785 5.210359 BFGS: 25 18:57:09 -116.925712 5.084051 BFGS: 26 18:57:09 -117.383250 4.941273 BFGS: 27 18:57:09 -117.838649 4.782803 BFGS: 28 18:57:09 -118.292774 4.607937 BFGS: 29 18:57:09 -118.746650 4.413652 BFGS: 30 18:57:09 -119.201274 4.207807 BFGS: 31 18:57:09 -119.657353 3.981373 BFGS: 32 18:57:09 -120.112364 3.721663 BFGS: 33 18:57:09 -120.563148 3.435110 BFGS: 34 18:57:09 -121.005818 3.119600 BFGS: 35 18:57:09 -121.435745 2.798584 BFGS: 36 18:57:10 -121.843552 2.524360 BFGS: 37 18:57:10 -122.221421 2.192311 BFGS: 38 18:57:10 -122.558546 1.787421 BFGS: 39 18:57:10 -122.842357 1.310745 BFGS: 40 18:57:10 -123.058692 1.323614 BFGS: 41 18:57:10 -123.192765 1.287262 BFGS: 42 18:57:10 -123.239633 1.156657 BFGS: 43 18:57:10 -123.274324 0.981640 BFGS: 44 18:57:10 -123.340026 0.701142 BFGS: 45 18:57:10 -123.403715 0.675661 BFGS: 46 18:57:10 -123.462590 0.647632 BFGS: 47 18:57:10 -123.516863 0.646962 BFGS: 48 18:57:10 -123.567201 1.051486 BFGS: 49 18:57:10 -123.618321 1.440047 BFGS: 50 18:57:10 -123.672630 1.816477 BFGS: 51 18:57:10 -123.727691 2.207914 BFGS: 52 18:57:10 -123.783000 2.604828 BFGS: 53 18:57:10 -123.839237 3.011588 BFGS: 54 18:57:10 -123.897998 3.423166 BFGS: 55 18:57:11 -123.957176 3.839001 BFGS: 56 18:57:11 -124.016697 4.225379 BFGS: 57 18:57:11 -124.082053 4.618250 BFGS: 58 18:57:11 -124.154380 4.994672 BFGS: 59 18:57:12 -124.237222 5.363028 BFGS: 60 18:57:12 -124.333631 5.716963 BFGS: 61 18:57:12 -124.447856 6.060769 BFGS: 62 18:57:12 -124.584791 6.392221 BFGS: 63 18:57:12 -124.752017 6.712408 BFGS: 64 18:57:13 -124.958391 7.011845 BFGS: 65 18:57:13 -125.220440 7.318386 BFGS: 66 18:57:13 -125.558000 7.612712 BFGS: 67 18:57:13 -126.004772 7.897017 BFGS: 68 18:57:14 -126.608268 8.162547 BFGS: 69 18:57:14 -127.354441 8.355705 BFGS: 70 18:57:14 -128.277548 8.494874 BFGS: 71 18:57:14 -129.419423 8.557002 BFGS: 72 18:57:14 -130.843148 8.532532 BFGS: 73 18:57:15 -132.627488 8.402868 BFGS: 74 18:57:15 -134.884797 9.596915 BFGS: 75 18:57:15 -137.769447 11.295144 BFGS: 76 18:57:15 -141.491245 13.271181 BFGS: 77 18:57:15 -146.301657 15.547579 BFGS: 78 18:57:15 -152.317175 17.078133 BFGS: 79 18:57:15 -158.591357 14.010253 BFGS: 80 18:57:16 -162.797264 12.689049 BFGS: 81 18:57:16 -165.678139 12.299714 BFGS: 82 18:57:16 -168.227291 11.280863 BFGS: 83 18:57:16 -170.454839 11.777465 BFGS: 84 18:57:17 -171.932863 12.342005 BFGS: 85 18:57:17 -172.834184 13.018971 BFGS: 86 18:57:17 -173.482072 13.258324 BFGS: 87 18:57:17 -173.963662 13.497074 BFGS: 88 18:57:17 -174.379901 13.685826 BFGS: 89 18:57:17 -174.752530 13.767645 BFGS: 90 18:57:17 -175.085968 13.908920 BFGS: 91 18:57:18 -175.394662 13.950196 BFGS: 92 18:57:18 -175.681775 14.060975 BFGS: 93 18:57:18 -175.957472 14.112726 BFGS: 94 18:57:18 -176.223830 14.204764 BFGS: 95 18:57:18 -176.485486 14.281459 BFGS: 96 18:57:18 -176.743919 14.370170 BFGS: 97 18:57:19 -177.000967 14.459026 BFGS: 98 18:57:19 -177.257480 14.552198 BFGS: 99 18:57:19 -177.514168 14.644788 BFGS: 100 18:57:19 -177.771313 14.735702 BFGS: 101 18:57:19 -178.029323 14.823811 BFGS: 102 18:57:19 -178.289462 14.909195 BFGS: 103 18:57:19 -178.552262 14.991911 BFGS: 104 18:57:20 -178.816681 15.067864 BFGS: 105 18:57:20 -179.082994 15.148092 BFGS: 106 18:57:20 -179.351223 15.217061 BFGS: 107 18:57:20 -179.621502 15.285465 BFGS: 108 18:57:20 -179.893522 15.345956 BFGS: 109 18:57:20 -180.167074 15.404659 BFGS: 110 18:57:21 -180.442171 15.459152 BFGS: 111 18:57:21 -180.718637 15.508949 BFGS: 112 18:57:21 -180.996564 15.551745 BFGS: 113 18:57:21 -181.275859 15.591681 BFGS: 114 18:57:21 -181.556198 15.630315 BFGS: 115 18:57:21 -181.837035 15.662214 BFGS: 116 18:57:22 -182.118135 15.699549 BFGS: 117 18:57:22 -182.399520 15.727026 BFGS: 118 18:57:22 -182.681078 15.747730 BFGS: 119 18:57:22 -182.962983 15.769590 BFGS: 120 18:57:22 -183.244681 15.791306 BFGS: 121 18:57:22 -183.526688 15.810479 BFGS: 122 18:57:22 -183.809552 15.832625 BFGS: 123 18:57:22 -184.094254 15.847442 BFGS: 124 18:57:22 -184.381293 15.860402 BFGS: 125 18:57:23 -184.671868 15.870527 BFGS: 126 18:57:23 -184.967499 15.877582 BFGS: 127 18:57:23 -185.268944 15.881190 BFGS: 128 18:57:23 -185.576441 15.881095 BFGS: 129 18:57:23 -185.890863 15.875702 BFGS: 130 18:57:23 -186.213149 15.867075 BFGS: 131 18:57:23 -186.543688 15.855333 BFGS: 132 18:57:23 -186.883219 15.838647 BFGS: 133 18:57:23 -187.232413 15.816618 BFGS: 134 18:57:23 -187.591975 15.780216 BFGS: 135 18:57:24 -187.962631 15.765116 BFGS: 136 18:57:24 -188.344873 15.734097 BFGS: 137 18:57:24 -188.738757 15.694416 BFGS: 138 18:57:24 -189.143968 15.655626 BFGS: 139 18:57:24 -189.561518 15.621665 BFGS: 140 18:57:24 -189.991801 15.575918 BFGS: 141 18:57:24 -190.434823 15.527003 BFGS: 142 18:57:24 -190.891588 15.478745 BFGS: 143 18:57:24 -191.362544 15.428065 BFGS: 144 18:57:24 -191.848106 15.375706 BFGS: 145 18:57:24 -192.349172 15.320104 BFGS: 146 18:57:24 -192.865481 15.256744 BFGS: 147 18:57:24 -193.400363 15.197425 BFGS: 148 18:57:24 -193.952802 15.136640 BFGS: 149 18:57:24 -194.522721 15.074520 BFGS: 150 18:57:25 -195.112055 15.010397 BFGS: 151 18:57:25 -195.720523 14.944775 BFGS: 152 18:57:25 -196.349330 14.877248 BFGS: 153 18:57:25 -196.999036 14.807625 BFGS: 154 18:57:25 -197.670588 14.735945 BFGS: 155 18:57:25 -198.364839 14.661874 BFGS: 156 18:57:25 -199.082807 14.585510 BFGS: 157 18:57:25 -199.825251 14.506466 BFGS: 158 18:57:25 -200.593607 14.424778 BFGS: 159 18:57:25 -201.388615 14.340138 BFGS: 160 18:57:25 -202.211465 14.252625 BFGS: 161 18:57:25 -203.063275 14.161582 BFGS: 162 18:57:26 -203.945004 14.067814 BFGS: 163 18:57:26 -204.860885 13.969927 BFGS: 164 18:57:26 -205.803769 13.869435 BFGS: 165 18:57:26 -206.786925 13.762653 BFGS: 166 18:57:26 -207.804683 13.648963 BFGS: 167 18:57:27 -208.861149 13.532566 BFGS: 168 18:57:27 -209.953008 13.520088 BFGS: 169 18:57:27 -211.083710 13.943731 BFGS: 170 18:57:27 -212.255566 14.363630 BFGS: 171 18:57:27 -213.472635 14.826618 BFGS: 172 18:57:28 -214.732165 15.268798 BFGS: 173 18:57:28 -216.038914 15.737886 BFGS: 174 18:57:28 -217.390398 16.184112 BFGS: 175 18:57:28 -218.791640 16.637844 BFGS: 176 18:57:29 -220.240745 17.101504 BFGS: 177 18:57:29 -221.735958 17.545435 BFGS: 178 18:57:29 -223.283560 18.002888 BFGS: 179 18:57:29 -224.877159 18.428957 BFGS: 180 18:57:30 -226.522087 18.849018 BFGS: 181 18:57:30 -228.214174 19.257340 BFGS: 182 18:57:30 -229.948085 19.624192 BFGS: 183 18:57:30 -231.728277 19.942992 BFGS: 184 18:57:31 -233.551062 20.213288 BFGS: 185 18:57:31 -235.410761 20.422669 BFGS: 186 18:57:31 -237.299812 20.550289 BFGS: 187 18:57:31 -239.215362 20.574539 BFGS: 188 18:57:31 -241.143808 20.491611 BFGS: 189 18:57:31 -243.036136 20.201919 BFGS: 190 18:57:31 -244.872938 19.750688 BFGS: 191 18:57:32 -246.619273 19.065062 BFGS: 192 18:57:32 -248.256022 18.164579 BFGS: 193 18:57:32 -249.761027 17.037991 BFGS: 194 18:57:32 -251.123778 15.704529 BFGS: 195 18:57:32 -252.331913 14.169968 BFGS: 196 18:57:32 -253.386960 12.416599 BFGS: 197 18:57:32 -254.283109 11.187506 BFGS: 198 18:57:33 -255.048806 11.393169 BFGS: 199 18:57:33 -255.657387 11.822169 BFGS: 200 18:57:33 -256.165520 11.997498 BFGS: 201 18:57:34 -256.585333 12.341658 BFGS: 202 18:57:34 -257.033691 12.285084 BFGS: 203 18:57:34 -257.575077 13.725715 BFGS: 204 18:57:35 -258.337607 15.383144 BFGS: 205 18:57:35 -259.143421 16.634108 BFGS: 206 18:57:35 -260.043686 17.556617 BFGS: 207 18:57:35 -261.003461 18.212599 BFGS: 208 18:57:36 -262.031588 18.627794 BFGS: 209 18:57:36 -263.103893 18.822886 BFGS: 210 18:57:36 -264.223227 18.826382 BFGS: 211 18:57:36 -265.367853 18.662885 BFGS: 212 18:57:36 -266.539764 18.392436 BFGS: 213 18:57:37 -267.724728 18.038906 BFGS: 214 18:57:37 -268.929091 17.614628 BFGS: 215 18:57:37 -270.145815 17.064497 BFGS: 216 18:57:37 -271.393910 16.008951 BFGS: 217 18:57:37 -272.592515 13.539621 BFGS: 218 18:57:37 -273.579711 9.053685 BFGS: 219 18:57:38 -274.041422 7.643136 BFGS: 220 18:57:38 -274.311110 8.925718 BFGS: 221 18:57:38 -274.651197 10.789567 BFGS: 222 18:57:38 -275.078271 11.781774 BFGS: 223 18:57:38 -275.553986 12.236215 BFGS: 224 18:57:38 -276.047061 12.510071 BFGS: 225 18:57:38 -276.542225 12.656516 BFGS: 226 18:57:38 -277.046438 12.649419 BFGS: 227 18:57:38 -277.562741 12.561503 BFGS: 228 18:57:38 -278.089053 12.418665 BFGS: 229 18:57:38 -278.626876 12.495971 BFGS: 230 18:57:38 -279.166397 12.833258 BFGS: 231 18:57:38 -279.706016 13.151099 BFGS: 232 18:57:38 -280.242529 13.453065 BFGS: 233 18:57:38 -280.771081 13.740984 BFGS: 234 18:57:38 -281.286294 14.016488 BFGS: 235 18:57:39 -281.786759 14.278005 BFGS: 236 18:57:39 -282.264563 14.533262 BFGS: 237 18:57:39 -282.727373 14.786311 BFGS: 238 18:57:39 -283.179414 14.996107 BFGS: 239 18:57:39 -283.630946 15.167926 BFGS: 240 18:57:39 -284.073726 15.299765 BFGS: 241 18:57:39 -284.531784 15.348841 BFGS: 242 18:57:39 -284.943798 15.364998 BFGS: 243 18:57:39 -285.401459 15.225275 BFGS: 244 18:57:39 -285.789423 15.052552 BFGS: 245 18:57:39 -286.163904 14.705108 BFGS: 246 18:57:39 -286.494286 14.261746 BFGS: 247 18:57:39 -286.781147 13.664392 BFGS: 248 18:57:39 -287.032375 12.996613 BFGS: 249 18:57:39 -287.258212 12.196636 BFGS: 250 18:57:39 -287.470432 11.362733 BFGS: 251 18:57:39 -287.676364 10.461867 BFGS: 252 18:57:39 -287.884323 9.568549 BFGS: 253 18:57:39 -288.091532 8.616456 BFGS: 254 18:57:39 -288.309832 8.133091 BFGS: 255 18:57:40 -288.541640 8.039740 BFGS: 256 18:57:40 -288.816150 8.191328 BFGS: 257 18:57:40 -289.171507 8.424605 BFGS: 258 18:57:40 -289.638291 9.382241 BFGS: 259 18:57:40 -289.990334 10.017735 BFGS: 260 18:57:40 -290.314270 10.628402 BFGS: 261 18:57:40 -290.640894 11.046373 BFGS: 262 18:57:40 -290.986416 11.269954 BFGS: 263 18:57:40 -291.212428 10.975807 BFGS: 264 18:57:40 -291.308733 10.407817 BFGS: 265 18:57:40 -291.348026 10.003300 BFGS: 266 18:57:40 -291.368719 9.795324 BFGS: 267 18:57:40 -291.378166 9.693728 BFGS: 268 18:57:40 -291.383513 9.674768 BFGS: 269 18:57:40 -291.385662 9.672932 BFGS: 270 18:57:40 -291.387101 9.692397 BFGS: 271 18:57:40 -291.387240 9.687974 BFGS: 272 18:57:40 -291.387340 9.692524 BFGS: 273 18:57:40 -291.387354 9.686503 BFGS: 274 18:57:40 -291.387439 9.670264 BFGS: 275 18:57:41 -291.387595 9.641286 BFGS: 276 18:57:41 -291.387969 9.601498 BFGS: 277 18:57:41 -291.389000 9.531170 BFGS: 278 18:57:41 -291.391633 9.411015 BFGS: 279 18:57:41 -291.397778 9.241496 BFGS: 280 18:57:41 -291.416544 8.902979 BFGS: 281 18:57:41 -291.462151 8.365823 BFGS: 282 18:57:41 -291.580016 7.533838 BFGS: 283 18:57:41 -291.855375 7.591043 BFGS: 284 18:57:41 -292.415258 6.864966 BFGS: 285 18:57:41 -292.941124 5.737779 BFGS: 286 18:57:41 -293.410701 5.430766 BFGS: 287 18:57:41 -293.835977 4.776104 BFGS: 288 18:57:41 -294.173009 3.751893 BFGS: 289 18:57:41 -294.363838 2.314360 BFGS: 290 18:57:42 -294.383080 1.893922 BFGS: 291 18:57:42 -294.384101 1.862879 BFGS: 292 18:57:42 -294.389965 2.078826 BFGS: 293 18:57:42 -294.395645 2.267875 BFGS: 294 18:57:42 -294.420012 2.755938 BFGS: 295 18:57:42 -294.471694 3.362280 BFGS: 296 18:57:42 -294.579711 3.992034 BFGS: 297 18:57:42 -294.701069 4.241204 BFGS: 298 18:57:42 -294.838682 4.221798 BFGS: 299 18:57:42 -294.985777 3.991097 BFGS: 300 18:57:42 -295.129432 3.602473 BFGS: 301 18:57:42 -295.270290 2.997675 BFGS: 302 18:57:42 -295.391251 2.184671 BFGS: 303 18:57:42 -295.474602 1.116770 BFGS: 304 18:57:43 -295.497789 0.181134 BFGS: 305 18:57:43 -295.499604 0.106166 BFGS: 306 18:57:43 -295.500354 0.041683 BFGS: 307 18:57:43 -295.500365 0.014094 BFGS: 308 18:57:43 -295.500370 0.007199 BFGS: 309 18:57:43 -295.500371 0.003526 BFGS: 310 18:57:43 -295.500371 0.000613 BFGS: 311 18:57:43 -295.500371 0.000024 BFGS: 312 18:57:43 -295.500371 0.000007 BFGS: 313 18:57:43 -295.500371 0.000001 BFGS: 314 18:57:43 -295.500371 0.000000 BFGS: 315 18:57:43 -295.500371 0.000000 BFGS: 316 18:57:43 -295.500371 0.000000 Minimization converged after 316 steps. Maximum force component: 5.5679760359653155e-09 eV/Angstrom Maximum stress component: 1.5616552787354178e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.08148791e-33 3.33642073e-01 1.79499995e-01] [1.33893532e-32 6.66357927e-01 6.79499995e-01] [5.00000000e-01 8.33642073e-01 1.79499995e-01] [5.00000000e-01 1.66357927e-01 6.79499995e-01] [0.00000000e+00 5.00000000e-01 4.29499995e-01] [0.00000000e+00 5.00000000e-01 9.29499995e-01] [5.00000000e-01 4.45199433e-13 4.29499995e-01] [5.00000000e-01 1.00000000e+00 9.29499995e-01] [2.84705020e-35 5.56076721e-01 1.79499995e-01] [3.11547328e-36 4.43923279e-01 6.79499995e-01] [5.00000000e-01 5.60767209e-02 1.79499995e-01] [5.00000000e-01 9.43923279e-01 6.79499995e-01] [0.00000000e+00 1.00000000e+00 4.29499995e-01] [9.58064631e-36 8.09891238e-13 9.29499995e-01] [5.00000000e-01 5.00000000e-01 4.29499995e-01] [5.00000000e-01 5.00000000e-01 9.29499995e-01]] cellpar = Cell([2.1819869802465424, 8.543218331591932, 3.2070488230000214]) forces = [[ 0.00000000e+00 3.30159153e-09 -1.73167864e-10] [ 0.00000000e+00 -3.30159153e-09 -1.73167864e-10] [ 0.00000000e+00 3.30159153e-09 -1.73167864e-10] [ 0.00000000e+00 -3.30159153e-09 -1.73167864e-10] [ 0.00000000e+00 -3.69684988e-09 5.56797604e-09] [ 0.00000000e+00 3.69684988e-09 5.56797604e-09] [ 0.00000000e+00 -3.69684988e-09 5.56797604e-09] [ 0.00000000e+00 3.69684988e-09 5.56797604e-09] [ 0.00000000e+00 1.50443796e-09 -5.37660643e-09] [ 0.00000000e+00 -1.50443796e-09 -5.37660643e-09] [ 0.00000000e+00 1.50443796e-09 -5.37660643e-09] [ 0.00000000e+00 -1.50443796e-09 -5.37660643e-09] [ 0.00000000e+00 1.09067969e-09 -1.81987991e-11] [ 0.00000000e+00 -1.09067969e-09 -1.81987991e-11] [ 0.00000000e+00 1.09067969e-09 -1.81987991e-11] [ 0.00000000e+00 -1.09067969e-09 -1.81987991e-11]] stress = [-1.56165528e-10 1.33010675e-10 1.05351846e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -18.468773195355226 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is ABC2_oC16_36_a_a_2a, while relaxed is ABC2_oC16_63_c_a_bc. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.