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 11:11:11 -95.141733 6.7910 BFGS: 1 11:11:12 -97.069383 6.8059 BFGS: 2 11:11:12 -98.969606 6.7575 BFGS: 3 11:11:13 -100.813905 6.6869 BFGS: 4 11:11:13 -102.503136 6.5847 BFGS: 5 11:11:13 -103.940663 6.4668 BFGS: 6 11:11:13 -105.125591 6.3487 BFGS: 7 11:11:13 -106.135554 6.2349 BFGS: 8 11:11:13 -107.035581 6.1459 BFGS: 9 11:11:13 -107.863099 6.0754 BFGS: 10 11:11:13 -108.637570 6.0430 BFGS: 11 11:11:14 -109.367786 6.0127 BFGS: 12 11:11:14 -110.059574 5.9785 BFGS: 13 11:11:14 -110.715491 5.9412 BFGS: 14 11:11:14 -111.338887 5.9072 BFGS: 15 11:11:14 -111.932695 5.8699 BFGS: 16 11:11:14 -112.500434 5.8288 BFGS: 17 11:11:14 -113.045453 5.7817 BFGS: 18 11:11:14 -113.570994 5.7280 BFGS: 19 11:11:14 -114.080198 5.6661 BFGS: 20 11:11:14 -114.575639 5.5960 BFGS: 21 11:11:14 -115.059769 5.5158 BFGS: 22 11:11:14 -115.534840 5.4255 BFGS: 23 11:11:14 -116.002858 5.3235 BFGS: 24 11:11:14 -116.465785 5.2104 BFGS: 25 11:11:15 -116.925712 5.0841 BFGS: 26 11:11:15 -117.383250 4.9413 BFGS: 27 11:11:15 -117.838649 4.7828 BFGS: 28 11:11:15 -118.292774 4.6079 BFGS: 29 11:11:15 -118.746650 4.4137 BFGS: 30 11:11:15 -119.201274 4.2078 BFGS: 31 11:11:15 -119.657353 3.9814 BFGS: 32 11:11:15 -120.112364 3.7217 BFGS: 33 11:11:15 -120.563148 3.4351 BFGS: 34 11:11:15 -121.005818 3.1196 BFGS: 35 11:11:15 -121.435745 2.7986 BFGS: 36 11:11:15 -121.843552 2.5244 BFGS: 37 11:11:15 -122.221421 2.1923 BFGS: 38 11:11:15 -122.558546 1.7874 BFGS: 39 11:11:15 -122.842357 1.3107 BFGS: 40 11:11:15 -123.058692 1.3236 BFGS: 41 11:11:15 -123.192765 1.2873 BFGS: 42 11:11:15 -123.239633 1.1567 BFGS: 43 11:11:15 -123.274324 0.9816 BFGS: 44 11:11:15 -123.340026 0.7011 BFGS: 45 11:11:15 -123.403715 0.6757 BFGS: 46 11:11:15 -123.462590 0.6476 BFGS: 47 11:11:15 -123.516863 0.6470 BFGS: 48 11:11:15 -123.567201 1.0515 BFGS: 49 11:11:16 -123.618321 1.4400 BFGS: 50 11:11:16 -123.672630 1.8165 BFGS: 51 11:11:16 -123.727691 2.2079 BFGS: 52 11:11:16 -123.783000 2.6048 BFGS: 53 11:11:16 -123.839237 3.0116 BFGS: 54 11:11:16 -123.897998 3.4232 BFGS: 55 11:11:16 -123.957176 3.8390 BFGS: 56 11:11:16 -124.016697 4.2254 BFGS: 57 11:11:16 -124.082053 4.6182 BFGS: 58 11:11:16 -124.154380 4.9947 BFGS: 59 11:11:16 -124.237222 5.3630 BFGS: 60 11:11:16 -124.333631 5.7170 BFGS: 61 11:11:16 -124.447856 6.0608 BFGS: 62 11:11:16 -124.584791 6.3922 BFGS: 63 11:11:16 -124.752017 6.7124 BFGS: 64 11:11:17 -124.958391 7.0118 BFGS: 65 11:11:17 -125.220440 7.3184 BFGS: 66 11:11:17 -125.558000 7.6127 BFGS: 67 11:11:17 -126.004772 7.8970 BFGS: 68 11:11:17 -126.608268 8.1625 BFGS: 69 11:11:18 -127.354441 8.3557 BFGS: 70 11:11:18 -128.277548 8.4949 BFGS: 71 11:11:18 -129.419423 8.5570 BFGS: 72 11:11:18 -130.843148 8.5325 BFGS: 73 11:11:18 -132.627488 8.4029 BFGS: 74 11:11:18 -134.884797 9.5969 BFGS: 75 11:11:18 -137.769447 11.2951 BFGS: 76 11:11:19 -141.491245 13.2712 BFGS: 77 11:11:19 -146.301657 15.5476 BFGS: 78 11:11:19 -152.317175 17.0781 BFGS: 79 11:11:19 -158.591357 14.0103 BFGS: 80 11:11:20 -162.797264 12.6890 BFGS: 81 11:11:20 -165.678139 12.2997 BFGS: 82 11:11:20 -168.227291 11.2809 BFGS: 83 11:11:20 -170.454839 11.7775 BFGS: 84 11:11:20 -171.932863 12.3420 BFGS: 85 11:11:21 -172.834184 13.0190 BFGS: 86 11:11:21 -173.482072 13.2583 BFGS: 87 11:11:21 -173.963662 13.4971 BFGS: 88 11:11:21 -174.379901 13.6858 BFGS: 89 11:11:22 -174.752530 13.7676 BFGS: 90 11:11:22 -175.085968 13.9089 BFGS: 91 11:11:22 -175.394662 13.9502 BFGS: 92 11:11:22 -175.681775 14.0610 BFGS: 93 11:11:23 -175.957472 14.1127 BFGS: 94 11:11:23 -176.223830 14.2048 BFGS: 95 11:11:23 -176.485486 14.2815 BFGS: 96 11:11:23 -176.743919 14.3702 BFGS: 97 11:11:24 -177.000967 14.4590 BFGS: 98 11:11:24 -177.257480 14.5522 BFGS: 99 11:11:24 -177.514168 14.6448 BFGS: 100 11:11:24 -177.771313 14.7357 BFGS: 101 11:11:24 -178.029323 14.8238 BFGS: 102 11:11:24 -178.289462 14.9092 BFGS: 103 11:11:24 -178.552262 14.9919 BFGS: 104 11:11:25 -178.816681 15.0679 BFGS: 105 11:11:25 -179.082994 15.1481 BFGS: 106 11:11:25 -179.351223 15.2171 BFGS: 107 11:11:25 -179.621502 15.2855 BFGS: 108 11:11:25 -179.893522 15.3460 BFGS: 109 11:11:25 -180.167074 15.4047 BFGS: 110 11:11:26 -180.442171 15.4592 BFGS: 111 11:11:26 -180.718637 15.5089 BFGS: 112 11:11:26 -180.996564 15.5517 BFGS: 113 11:11:26 -181.275859 15.5917 BFGS: 114 11:11:26 -181.556198 15.6303 BFGS: 115 11:11:27 -181.837035 15.6622 BFGS: 116 11:11:27 -182.118135 15.6995 BFGS: 117 11:11:27 -182.399520 15.7270 BFGS: 118 11:11:27 -182.681078 15.7477 BFGS: 119 11:11:27 -182.962983 15.7696 BFGS: 120 11:11:28 -183.244681 15.7913 BFGS: 121 11:11:28 -183.526688 15.8105 BFGS: 122 11:11:28 -183.809552 15.8326 BFGS: 123 11:11:28 -184.094254 15.8474 BFGS: 124 11:11:29 -184.381293 15.8604 BFGS: 125 11:11:29 -184.671868 15.8705 BFGS: 126 11:11:29 -184.967499 15.8776 BFGS: 127 11:11:29 -185.268944 15.8812 BFGS: 128 11:11:30 -185.576441 15.8811 BFGS: 129 11:11:30 -185.890863 15.8757 BFGS: 130 11:11:30 -186.213149 15.8671 BFGS: 131 11:11:30 -186.543688 15.8553 BFGS: 132 11:11:30 -186.883219 15.8386 BFGS: 133 11:11:31 -187.232413 15.8166 BFGS: 134 11:11:31 -187.591975 15.7802 BFGS: 135 11:11:31 -187.962631 15.7651 BFGS: 136 11:11:31 -188.344873 15.7341 BFGS: 137 11:11:31 -188.738757 15.6944 BFGS: 138 11:11:31 -189.143968 15.6556 BFGS: 139 11:11:31 -189.561518 15.6217 BFGS: 140 11:11:31 -189.991801 15.5759 BFGS: 141 11:11:32 -190.434823 15.5270 BFGS: 142 11:11:32 -190.891588 15.4787 BFGS: 143 11:11:32 -191.362544 15.4281 BFGS: 144 11:11:32 -191.848106 15.3757 BFGS: 145 11:11:32 -192.349172 15.3201 BFGS: 146 11:11:32 -192.865481 15.2567 BFGS: 147 11:11:33 -193.400363 15.1974 BFGS: 148 11:11:33 -193.952802 15.1366 BFGS: 149 11:11:33 -194.522721 15.0745 BFGS: 150 11:11:33 -195.112055 15.0104 BFGS: 151 11:11:33 -195.720523 14.9448 BFGS: 152 11:11:34 -196.349330 14.8772 BFGS: 153 11:11:34 -196.999036 14.8076 BFGS: 154 11:11:34 -197.670588 14.7359 BFGS: 155 11:11:34 -198.364839 14.6619 BFGS: 156 11:11:34 -199.082807 14.5855 BFGS: 157 11:11:35 -199.825251 14.5065 BFGS: 158 11:11:35 -200.593607 14.4248 BFGS: 159 11:11:35 -201.388615 14.3401 BFGS: 160 11:11:35 -202.211465 14.2526 BFGS: 161 11:11:35 -203.063275 14.1616 BFGS: 162 11:11:36 -203.945004 14.0678 BFGS: 163 11:11:36 -204.860885 13.9699 BFGS: 164 11:11:36 -205.803769 13.8694 BFGS: 165 11:11:36 -206.786925 13.7627 BFGS: 166 11:11:37 -207.804683 13.6490 BFGS: 167 11:11:37 -208.861149 13.5326 BFGS: 168 11:11:37 -209.953008 13.5201 BFGS: 169 11:11:37 -211.083710 13.9437 BFGS: 170 11:11:37 -212.255566 14.3636 BFGS: 171 11:11:38 -213.472635 14.8266 BFGS: 172 11:11:38 -214.732165 15.2688 BFGS: 173 11:11:38 -216.038914 15.7379 BFGS: 174 11:11:38 -217.390398 16.1841 BFGS: 175 11:11:39 -218.791640 16.6378 BFGS: 176 11:11:39 -220.240745 17.1015 BFGS: 177 11:11:39 -221.735958 17.5454 BFGS: 178 11:11:39 -223.283560 18.0029 BFGS: 179 11:11:40 -224.877159 18.4290 BFGS: 180 11:11:40 -226.522087 18.8490 BFGS: 181 11:11:40 -228.214174 19.2573 BFGS: 182 11:11:41 -229.948085 19.6242 BFGS: 183 11:11:41 -231.728277 19.9430 BFGS: 184 11:11:41 -233.551062 20.2133 BFGS: 185 11:11:41 -235.410761 20.4227 BFGS: 186 11:11:42 -237.299812 20.5503 BFGS: 187 11:11:42 -239.215362 20.5745 BFGS: 188 11:11:42 -241.143808 20.4916 BFGS: 189 11:11:43 -243.036136 20.2019 BFGS: 190 11:11:43 -244.872938 19.7507 BFGS: 191 11:11:43 -246.619273 19.0651 BFGS: 192 11:11:44 -248.256022 18.1646 BFGS: 193 11:11:44 -249.761027 17.0380 BFGS: 194 11:11:45 -251.123778 15.7045 BFGS: 195 11:11:45 -252.331913 14.1700 BFGS: 196 11:11:45 -253.386960 12.4166 BFGS: 197 11:11:45 -254.283109 11.1875 BFGS: 198 11:11:46 -255.048806 11.3932 BFGS: 199 11:11:46 -255.657387 11.8222 BFGS: 200 11:11:46 -256.165520 11.9975 BFGS: 201 11:11:47 -256.585333 12.3417 BFGS: 202 11:11:47 -257.033691 12.2851 BFGS: 203 11:11:47 -257.575077 13.7257 BFGS: 204 11:11:47 -258.337607 15.3831 BFGS: 205 11:11:48 -259.143421 16.6341 BFGS: 206 11:11:48 -260.043686 17.5566 BFGS: 207 11:11:48 -261.003461 18.2126 BFGS: 208 11:11:49 -262.031588 18.6278 BFGS: 209 11:11:49 -263.103893 18.8229 BFGS: 210 11:11:49 -264.223227 18.8264 BFGS: 211 11:11:50 -265.367853 18.6629 BFGS: 212 11:11:50 -266.539764 18.3924 BFGS: 213 11:11:50 -267.724728 18.0389 BFGS: 214 11:11:51 -268.929091 17.6146 BFGS: 215 11:11:51 -270.145815 17.0645 BFGS: 216 11:11:51 -271.393910 16.0090 BFGS: 217 11:11:52 -272.592515 13.5396 BFGS: 218 11:11:52 -273.579711 9.0537 BFGS: 219 11:11:52 -274.041422 7.6431 BFGS: 220 11:11:53 -274.311110 8.9257 BFGS: 221 11:11:53 -274.651197 10.7896 BFGS: 222 11:11:53 -275.078271 11.7818 BFGS: 223 11:11:53 -275.553986 12.2362 BFGS: 224 11:11:54 -276.047061 12.5101 BFGS: 225 11:11:54 -276.542225 12.6565 BFGS: 226 11:11:54 -277.046438 12.6494 BFGS: 227 11:11:54 -277.562741 12.5615 BFGS: 228 11:11:55 -278.089053 12.4187 BFGS: 229 11:11:55 -278.626876 12.4960 BFGS: 230 11:11:55 -279.166397 12.8333 BFGS: 231 11:11:55 -279.706016 13.1511 BFGS: 232 11:11:56 -280.242529 13.4531 BFGS: 233 11:11:56 -280.771081 13.7410 BFGS: 234 11:11:56 -281.286294 14.0165 BFGS: 235 11:11:57 -281.786759 14.2780 BFGS: 236 11:11:57 -282.264563 14.5333 BFGS: 237 11:11:57 -282.727373 14.7863 BFGS: 238 11:11:57 -283.179414 14.9961 BFGS: 239 11:11:58 -283.630946 15.1679 BFGS: 240 11:11:58 -284.073726 15.2998 BFGS: 241 11:11:58 -284.531784 15.3488 BFGS: 242 11:11:58 -284.943798 15.3650 BFGS: 243 11:11:58 -285.401459 15.2253 BFGS: 244 11:11:59 -285.789423 15.0526 BFGS: 245 11:11:59 -286.163904 14.7051 BFGS: 246 11:11:59 -286.494286 14.2617 BFGS: 247 11:12:00 -286.781147 13.6644 BFGS: 248 11:12:00 -287.032375 12.9966 BFGS: 249 11:12:00 -287.258212 12.1966 BFGS: 250 11:12:01 -287.470432 11.3627 BFGS: 251 11:12:01 -287.676364 10.4619 BFGS: 252 11:12:01 -287.884323 9.5685 BFGS: 253 11:12:01 -288.091532 8.6165 BFGS: 254 11:12:02 -288.309832 8.1331 BFGS: 255 11:12:02 -288.541640 8.0397 BFGS: 256 11:12:02 -288.816150 8.1913 BFGS: 257 11:12:03 -289.171507 8.4246 BFGS: 258 11:12:03 -289.638291 9.3822 BFGS: 259 11:12:03 -289.990334 10.0177 BFGS: 260 11:12:03 -290.314270 10.6284 BFGS: 261 11:12:04 -290.640894 11.0464 BFGS: 262 11:12:04 -290.986416 11.2700 BFGS: 263 11:12:04 -291.212428 10.9758 BFGS: 264 11:12:04 -291.308733 10.4078 BFGS: 265 11:12:05 -291.348026 10.0033 BFGS: 266 11:12:05 -291.368719 9.7953 BFGS: 267 11:12:05 -291.378166 9.6937 BFGS: 268 11:12:06 -291.383513 9.6748 BFGS: 269 11:12:06 -291.385662 9.6729 BFGS: 270 11:12:06 -291.387101 9.6924 BFGS: 271 11:12:06 -291.387240 9.6880 BFGS: 272 11:12:07 -291.387340 9.6925 BFGS: 273 11:12:07 -291.387354 9.6865 BFGS: 274 11:12:07 -291.387439 9.6703 BFGS: 275 11:12:07 -291.387595 9.6413 BFGS: 276 11:12:08 -291.387969 9.6015 BFGS: 277 11:12:08 -291.389000 9.5312 BFGS: 278 11:12:08 -291.391633 9.4110 BFGS: 279 11:12:08 -291.397778 9.2415 BFGS: 280 11:12:09 -291.416544 8.9030 BFGS: 281 11:12:09 -291.462151 8.3658 BFGS: 282 11:12:09 -291.580016 7.5338 BFGS: 283 11:12:09 -291.855375 7.5910 BFGS: 284 11:12:10 -292.415258 6.8650 BFGS: 285 11:12:10 -292.941124 5.7378 BFGS: 286 11:12:10 -293.410701 5.4308 BFGS: 287 11:12:11 -293.835977 4.7761 BFGS: 288 11:12:11 -294.173009 3.7519 BFGS: 289 11:12:11 -294.363838 2.3144 BFGS: 290 11:12:11 -294.383080 1.8939 BFGS: 291 11:12:11 -294.384101 1.8629 BFGS: 292 11:12:12 -294.389965 2.0788 BFGS: 293 11:12:12 -294.395645 2.2679 BFGS: 294 11:12:12 -294.420012 2.7559 BFGS: 295 11:12:12 -294.471694 3.3623 BFGS: 296 11:12:13 -294.579711 3.9920 BFGS: 297 11:12:13 -294.701069 4.2412 BFGS: 298 11:12:13 -294.838682 4.2218 BFGS: 299 11:12:14 -294.985777 3.9911 BFGS: 300 11:12:14 -295.129432 3.6025 BFGS: 301 11:12:14 -295.270290 2.9977 BFGS: 302 11:12:14 -295.391251 2.1847 BFGS: 303 11:12:15 -295.474602 1.1168 BFGS: 304 11:12:15 -295.497789 0.1811 BFGS: 305 11:12:15 -295.499604 0.1062 BFGS: 306 11:12:15 -295.500354 0.0417 BFGS: 307 11:12:16 -295.500365 0.0141 BFGS: 308 11:12:16 -295.500370 0.0072 BFGS: 309 11:12:16 -295.500371 0.0035 BFGS: 310 11:12:16 -295.500371 0.0006 BFGS: 311 11:12:16 -295.500371 0.0000 BFGS: 312 11:12:17 -295.500371 0.0000 BFGS: 313 11:12:17 -295.500371 0.0000 BFGS: 314 11:12:17 -295.500371 0.0000 BFGS: 315 11:12:17 -295.500371 0.0000 BFGS: 316 11:12:17 -295.500371 0.0000 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.