element(s): ['H', 'O'] AFLOW prototype label: A2B_mP12_4_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4047', '1.6143665', '0.97441369', '61.8402', '0.32550204', '0.96273838', '0.87334756', '0.073718017', '0.24232287', '0.85631657', '0.532338', '0.26726333', '0.31251939', '0.4368971', '0.25895321', '0.85498429', '0.31521191', '0.19174281', '0.7405473', '0.660582', '0.3269794', '0.07240481'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.12665244 0.96273838 0.32550204] [0.14368343 0.24232287 0.07371802] [0.68748061 0.26726333 0.532338 ] [0.14501571 0.25895321 0.4368971 ] [0.2594527 0.19174281 0.31521191] [0.92759519 0.3269794 0.660582 ]] spacegroup = 4 cell = [[4.292, 0, 0], [0, 7.1108, 0], [-2.0787202300013, 0, 3.8833367476158]] ========================================= Step Time Energy fmax BFGS: 0 15:55:16 -40.695819 9.596574 BFGS: 1 15:55:17 -38.926782 25.673024 BFGS: 2 15:55:17 -41.610275 6.497016 BFGS: 3 15:55:18 -39.368568 37.198019 BFGS: 4 15:55:18 -41.716818 5.930443 BFGS: 5 15:55:18 -38.951330 27.958522 BFGS: 6 15:55:19 -41.797309 5.317757 BFGS: 7 15:55:19 -40.741222 18.914213 BFGS: 8 15:55:19 -41.534335 16.550196 BFGS: 9 15:55:20 -40.795061 11.538344 BFGS: 10 15:55:20 -41.866435 6.354531 BFGS: 11 15:55:21 -41.923136 10.593272 BFGS: 12 15:55:21 -42.160042 1.077758 BFGS: 13 15:55:21 -42.235217 1.014023 BFGS: 14 15:55:22 -42.413571 1.183251 BFGS: 15 15:55:22 -42.567084 3.356510 BFGS: 16 15:55:23 -42.853698 1.330652 BFGS: 17 15:55:23 -43.110321 2.359944 BFGS: 18 15:55:24 -43.362518 3.633063 BFGS: 19 15:55:24 -43.610385 4.748238 BFGS: 20 15:55:24 -43.856002 5.705175 BFGS: 21 15:55:25 -44.102859 6.503394 BFGS: 22 15:55:25 -44.355989 7.165755 BFGS: 23 15:55:26 -44.627171 7.677925 BFGS: 24 15:55:26 -44.946536 8.038522 BFGS: 25 15:55:26 -45.392531 8.588658 BFGS: 26 15:55:27 -46.163120 9.022370 BFGS: 27 15:55:27 -47.479570 9.466232 BFGS: 28 15:55:27 -49.162328 9.680064 BFGS: 29 15:55:28 -49.757477 20.717068 BFGS: 30 15:55:28 -50.597112 10.403427 BFGS: 31 15:55:29 -51.065465 9.334779 BFGS: 32 15:55:29 -51.458553 8.329631 BFGS: 33 15:55:30 -52.485723 8.459771 BFGS: 34 15:55:30 -53.900683 8.496595 BFGS: 35 15:55:31 -55.583497 8.523762 BFGS: 36 15:55:31 -56.171914 8.678711 BFGS: 37 15:55:32 -56.486008 8.818644 BFGS: 38 15:55:32 -56.765637 8.377820 BFGS: 39 15:55:32 -57.005613 8.360916 BFGS: 40 15:55:32 -57.223306 8.298987 BFGS: 41 15:55:32 -57.425879 8.390898 BFGS: 42 15:55:33 -57.620237 8.480217 BFGS: 43 15:55:33 -57.809192 8.613616 BFGS: 44 15:55:34 -57.995142 8.742233 BFGS: 45 15:55:34 -58.179126 8.881385 BFGS: 46 15:55:34 -58.362293 9.002069 BFGS: 47 15:55:35 -58.544757 9.270599 BFGS: 48 15:55:35 -58.727026 9.544631 BFGS: 49 15:55:35 -58.909358 9.795746 BFGS: 50 15:55:35 -59.092344 10.022911 BFGS: 51 15:55:36 -59.275373 10.249019 BFGS: 52 15:55:36 -59.458280 10.472371 BFGS: 53 15:55:36 -59.641049 10.685988 BFGS: 54 15:55:36 -59.823440 10.885074 BFGS: 55 15:55:36 -60.008687 11.013678 BFGS: 56 15:55:37 -60.193758 11.145710 BFGS: 57 15:55:37 -60.373133 11.252626 BFGS: 58 15:55:37 -60.577190 11.413041 BFGS: 59 15:55:38 -60.782086 11.591659 BFGS: 60 15:55:38 -60.978183 11.916560 BFGS: 61 15:55:38 -61.238810 11.815196 BFGS: 62 15:55:39 -61.474541 11.863873 BFGS: 63 15:55:39 -61.710357 11.896071 BFGS: 64 15:55:39 -61.948344 11.905365 BFGS: 65 15:55:40 -62.192303 11.878277 BFGS: 66 15:55:40 -62.450036 11.799011 BFGS: 67 15:55:41 -62.736607 11.650217 BFGS: 68 15:55:41 -63.076019 11.437029 BFGS: 69 15:55:41 -63.485324 11.198640 BFGS: 70 15:55:42 -63.978000 10.894758 BFGS: 71 15:55:42 -64.583642 10.503303 BFGS: 72 15:55:42 -65.345566 10.598276 BFGS: 73 15:55:43 -66.320485 10.744775 BFGS: 74 15:55:43 -67.572562 11.186554 BFGS: 75 15:55:43 -68.969201 11.806219 BFGS: 76 15:55:44 -70.144050 12.790513 BFGS: 77 15:55:44 -71.146762 14.427838 BFGS: 78 15:55:44 -72.197748 17.119243 BFGS: 79 15:55:44 -73.143759 20.200816 BFGS: 80 15:55:45 -73.754308 20.983599 BFGS: 81 15:55:45 -74.255451 21.926645 BFGS: 82 15:55:46 -74.733652 22.288223 BFGS: 83 15:55:46 -75.215083 22.564132 BFGS: 84 15:55:46 -75.700776 22.194293 BFGS: 85 15:55:46 -76.203396 21.928122 BFGS: 86 15:55:47 -76.716022 20.491299 BFGS: 87 15:55:47 -77.258261 19.693843 BFGS: 88 15:55:47 -77.808131 16.797542 BFGS: 89 15:55:48 -78.371085 15.725592 BFGS: 90 15:55:48 -78.902914 14.403260 BFGS: 91 15:55:49 -79.391747 14.021131 BFGS: 92 15:55:49 -79.791445 14.133504 BFGS: 93 15:55:49 -80.133539 14.177637 BFGS: 94 15:55:50 -80.450160 14.197860 BFGS: 95 15:55:50 -80.756214 14.205261 BFGS: 96 15:55:50 -81.053494 14.200871 BFGS: 97 15:55:51 -81.346141 14.195160 BFGS: 98 15:55:51 -81.634766 14.191439 BFGS: 99 15:55:51 -81.920693 14.181271 BFGS: 100 15:55:52 -82.205899 14.172103 BFGS: 101 15:55:52 -82.482234 14.167973 BFGS: 102 15:55:52 -82.779992 14.157357 BFGS: 103 15:55:53 -83.074891 14.149218 BFGS: 104 15:55:53 -83.374006 14.137182 BFGS: 105 15:55:53 -83.678711 14.136764 BFGS: 106 15:55:53 -83.990767 14.130678 BFGS: 107 15:55:54 -84.311432 14.126193 BFGS: 108 15:55:54 -84.643819 14.121984 BFGS: 109 15:55:54 -84.988816 14.118099 BFGS: 110 15:55:55 -85.348115 14.121195 BFGS: 111 15:55:55 -85.723483 14.134877 BFGS: 112 15:55:56 -86.119066 14.154725 BFGS: 113 15:55:56 -86.537534 14.175939 BFGS: 114 15:55:56 -86.981923 14.206018 BFGS: 115 15:55:57 -87.457056 14.248497 BFGS: 116 15:55:57 -87.968110 14.306808 BFGS: 117 15:55:57 -88.521860 14.382180 BFGS: 118 15:55:58 -89.127491 14.481506 BFGS: 119 15:55:58 -89.797084 14.606127 BFGS: 120 15:55:59 -90.545468 14.765484 BFGS: 121 15:55:59 -91.395554 15.047505 BFGS: 122 15:55:59 -92.381577 15.558534 BFGS: 123 15:55:59 -93.557124 16.172930 BFGS: 124 15:55:59 -95.009037 16.938820 BFGS: 125 15:55:59 -96.878575 17.903452 BFGS: 126 15:55:59 -99.281517 19.056987 BFGS: 127 15:55:59 -102.047675 20.065127 BFGS: 128 15:55:59 -104.955774 20.289102 BFGS: 129 15:55:59 -107.104084 18.967439 BFGS: 130 15:55:59 -108.541318 17.697973 BFGS: 131 15:55:59 -109.791882 16.996891 BFGS: 132 15:55:59 -110.963194 16.532108 BFGS: 133 15:56:00 -112.082062 16.159148 BFGS: 134 15:56:00 -113.162057 15.825597 BFGS: 135 15:56:00 -114.213663 15.523095 BFGS: 136 15:56:01 -115.241977 15.227585 BFGS: 137 15:56:01 -116.253387 14.934322 BFGS: 138 15:56:02 -117.248766 15.045743 BFGS: 139 15:56:02 -118.231874 15.299113 BFGS: 140 15:56:02 -119.203303 15.707305 BFGS: 141 15:56:03 -120.166810 15.793937 BFGS: 142 15:56:03 -121.119966 15.856813 BFGS: 143 15:56:03 -122.064316 15.717653 BFGS: 144 15:56:04 -122.997692 15.444259 BFGS: 145 15:56:04 -123.919617 14.991395 BFGS: 146 15:56:05 -124.829139 14.371087 BFGS: 147 15:56:05 -125.727103 13.991010 BFGS: 148 15:56:05 -126.612859 14.151235 BFGS: 149 15:56:05 -127.488660 14.290214 BFGS: 150 15:56:06 -128.352572 14.380074 BFGS: 151 15:56:06 -129.203393 14.406365 BFGS: 152 15:56:06 -130.041374 14.383597 BFGS: 153 15:56:07 -130.864439 14.304830 BFGS: 154 15:56:07 -131.675159 14.834777 BFGS: 155 15:56:08 -132.474517 15.394127 BFGS: 156 15:56:08 -133.262156 15.926468 BFGS: 157 15:56:08 -134.041659 16.419985 BFGS: 158 15:56:09 -134.817954 16.904479 BFGS: 159 15:56:09 -135.593085 17.375622 BFGS: 160 15:56:09 -136.376814 17.771167 BFGS: 161 15:56:10 -137.187067 18.133992 BFGS: 162 15:56:10 -138.042489 18.448410 BFGS: 163 15:56:10 -138.967954 18.746226 BFGS: 164 15:56:10 -139.976164 18.886684 BFGS: 165 15:56:11 -141.083460 19.199527 BFGS: 166 15:56:11 -142.277232 19.050626 BFGS: 167 15:56:11 -143.403396 20.443101 BFGS: 168 15:56:11 -144.597667 21.031096 BFGS: 169 15:56:12 -145.800245 20.795888 BFGS: 170 15:56:12 -146.849043 20.692281 BFGS: 171 15:56:12 -147.817034 21.019203 BFGS: 172 15:56:12 -148.838311 24.893875 BFGS: 173 15:56:13 -149.810390 25.679133 BFGS: 174 15:56:13 -151.300109 26.667465 BFGS: 175 15:56:13 -152.313964 29.832921 BFGS: 176 15:56:13 -153.290239 33.257327 BFGS: 177 15:56:14 -154.241055 36.846638 BFGS: 178 15:56:14 -155.184389 40.721907 BFGS: 179 15:56:14 -156.129283 44.913810 BFGS: 180 15:56:15 -157.098960 49.472052 BFGS: 181 15:56:15 -158.105152 54.449740 BFGS: 182 15:56:15 -159.150465 59.875775 BFGS: 183 15:56:16 -160.250611 65.757162 BFGS: 184 15:56:16 -161.401277 72.165612 BFGS: 185 15:56:16 -162.609071 79.131459 BFGS: 186 15:56:16 -163.878736 86.673729 BFGS: 187 15:56:17 -165.238988 94.828036 BFGS: 188 15:56:17 -166.646062 103.459791 BFGS: 189 15:56:18 -168.067873 112.263088 BFGS: 190 15:56:18 -169.508559 121.300840 BFGS: 191 15:56:18 -170.958942 130.567121 BFGS: 192 15:56:19 -172.433835 140.017619 BFGS: 193 15:56:19 -173.935837 149.630529 BFGS: 194 15:56:19 -175.465729 159.472689 BFGS: 195 15:56:20 -177.025644 169.428577 BFGS: 196 15:56:20 -178.620138 179.630205 BFGS: 197 15:56:20 -180.256038 189.879398 BFGS: 198 15:56:21 -181.944769 200.309567 BFGS: 199 15:56:21 -183.713275 210.544050 BFGS: 200 15:56:22 -185.588783 220.818819 BFGS: 201 15:56:22 -187.593091 230.564011 BFGS: 202 15:56:23 -189.788035 239.982448 BFGS: 203 15:56:23 -192.183487 248.221992 BFGS: 204 15:56:24 -194.915346 255.051242 BFGS: 205 15:56:24 -197.792856 258.955602 BFGS: 206 15:56:24 -200.583547 259.068858 BFGS: 207 15:56:25 -203.425331 255.751079 BFGS: 208 15:56:25 -206.232645 249.733357 BFGS: 209 15:56:25 -209.215216 242.234005 BFGS: 210 15:56:26 -212.284803 232.656662 BFGS: 211 15:56:26 -215.588529 222.651595 BFGS: 212 15:56:26 -219.111476 211.632363 BFGS: 213 15:56:27 -222.711135 200.954063 BFGS: 214 15:56:27 -226.323711 190.558576 BFGS: 215 15:56:28 -229.860582 180.663376 BFGS: 216 15:56:28 -233.257619 170.689725 BFGS: 217 15:56:29 -236.465442 160.763446 BFGS: 218 15:56:29 -239.675928 155.686106 BFGS: 219 15:56:30 -242.931665 157.798813 BFGS: 220 15:56:30 -246.304291 159.622267 BFGS: 221 15:56:31 -249.584381 160.697613 BFGS: 222 15:56:31 -252.932901 160.796816 BFGS: 223 15:56:31 -256.247979 158.912651 BFGS: 224 15:56:32 -260.015360 156.014510 BFGS: 225 15:56:32 -263.895515 150.303634 BFGS: 226 15:56:33 -268.527469 143.170816 BFGS: 227 15:56:33 -273.169988 133.569027 BFGS: 228 15:56:34 -277.472165 125.514384 BFGS: 229 15:56:34 -281.791158 115.207662 BFGS: 230 15:56:35 -285.886965 108.399415 BFGS: 231 15:56:35 -290.047493 99.677338 BFGS: 232 15:56:36 -294.131689 97.297967 BFGS: 233 15:56:36 -298.244502 96.430666 BFGS: 234 15:56:37 -302.322907 95.500536 BFGS: 235 15:56:37 -306.378065 94.244051 BFGS: 236 15:56:38 -310.333988 93.043637 BFGS: 237 15:56:39 -314.115176 91.170207 BFGS: 238 15:56:39 -317.693969 89.187262 BFGS: 239 15:56:40 -321.211166 86.660807 BFGS: 240 15:56:40 -324.643110 83.649175 BFGS: 241 15:56:41 -327.849455 79.821355 BFGS: 242 15:56:41 -330.684824 74.260911 BFGS: 243 15:56:42 -333.102682 66.783809 BFGS: 244 15:56:42 -335.243334 64.198766 BFGS: 245 15:56:43 -337.170645 67.746063 BFGS: 246 15:56:43 -338.967769 69.659455 BFGS: 247 15:56:44 -340.619651 69.885059 BFGS: 248 15:56:44 -342.185059 67.505904 BFGS: 249 15:56:44 -343.881855 61.084023 BFGS: 250 15:56:45 -346.655994 49.635354 BFGS: 251 15:56:45 -350.359385 38.423677 BFGS: 252 15:56:46 -353.934870 34.173684 BFGS: 253 15:56:46 -357.887992 35.589076 BFGS: 254 15:56:46 -361.473439 37.413899 BFGS: 255 15:56:47 -364.620416 38.185521 BFGS: 256 15:56:47 -367.613338 32.521188 BFGS: 257 15:56:47 -370.745673 30.758130 BFGS: 258 15:56:48 -373.192647 25.496707 BFGS: 259 15:56:48 -374.851446 23.380052 BFGS: 260 15:56:49 -376.184982 22.550772 BFGS: 261 15:56:49 -377.269066 24.189357 BFGS: 262 15:56:50 -378.186772 25.264479 BFGS: 263 15:56:50 -378.970906 25.750897 BFGS: 264 15:56:51 -379.648993 25.673992 BFGS: 265 15:56:51 -380.231191 25.045915 BFGS: 266 15:56:52 -380.722390 23.922037 BFGS: 267 15:56:52 -381.124428 22.377362 BFGS: 268 15:56:53 -381.436556 20.582028 BFGS: 269 15:56:53 -381.663680 18.700616 BFGS: 270 15:56:53 -381.829179 17.062528 BFGS: 271 15:56:54 -381.979444 15.489321 BFGS: 272 15:56:54 -382.237953 13.016603 BFGS: 273 15:56:55 -382.530307 12.581010 BFGS: 274 15:56:55 -382.791844 11.953718 BFGS: 275 15:56:55 -383.013257 11.589918 BFGS: 276 15:56:56 -383.212356 11.296550 BFGS: 277 15:56:56 -383.398454 11.080218 BFGS: 278 15:56:57 -383.575525 10.908342 BFGS: 279 15:56:57 -383.744750 10.774701 BFGS: 280 15:56:58 -383.910495 10.691372 BFGS: 281 15:56:58 -384.075718 10.665965 BFGS: 282 15:56:59 -384.244263 10.905324 BFGS: 283 15:56:59 -384.417036 11.127344 BFGS: 284 15:57:00 -384.594656 11.339517 BFGS: 285 15:57:00 -384.777181 11.542118 BFGS: 286 15:57:01 -384.965987 11.734110 BFGS: 287 15:57:01 -385.161461 11.921020 BFGS: 288 15:57:01 -385.363003 12.093686 BFGS: 289 15:57:02 -385.573654 12.273005 BFGS: 290 15:57:02 -385.792836 12.437940 BFGS: 291 15:57:02 -386.021705 12.604123 BFGS: 292 15:57:03 -386.261390 12.762274 BFGS: 293 15:57:03 -386.512487 13.069012 BFGS: 294 15:57:03 -386.776605 13.467672 BFGS: 295 15:57:04 -387.056086 13.904840 BFGS: 296 15:57:04 -387.351784 14.382417 BFGS: 297 15:57:05 -387.664283 14.892695 BFGS: 298 15:57:05 -387.999014 15.465298 BFGS: 299 15:57:06 -388.353397 16.450012 BFGS: 300 15:57:06 -388.735354 17.456628 BFGS: 301 15:57:07 -389.140532 18.421219 BFGS: 302 15:57:07 -389.575991 19.300575 BFGS: 303 15:57:08 -390.039888 20.113271 BFGS: 304 15:57:08 -390.540472 20.812259 BFGS: 305 15:57:08 -391.072481 21.419652 BFGS: 306 15:57:09 -391.639666 21.954012 BFGS: 307 15:57:09 -392.247303 22.510827 BFGS: 308 15:57:10 -392.879480 23.438063 BFGS: 309 15:57:10 -393.577850 24.606612 BFGS: 310 15:57:10 -394.297990 25.601250 BFGS: 311 15:57:11 -395.151641 27.879452 BFGS: 312 15:57:11 -395.898634 30.114839 BFGS: 313 15:57:12 -396.439430 31.583270 BFGS: 314 15:57:12 -397.617393 34.527145 BFGS: 315 15:57:12 -398.620777 36.803406 BFGS: 316 15:57:13 -399.615270 38.855690 BFGS: 317 15:57:13 -400.597381 40.592385 BFGS: 318 15:57:13 -401.563016 42.154151 BFGS: 319 15:57:13 -402.522233 43.503221 BFGS: 320 15:57:14 -403.463702 44.736075 BFGS: 321 15:57:14 -404.395872 45.847614 BFGS: 322 15:57:14 -405.312594 46.860743 BFGS: 323 15:57:15 -406.216809 47.784530 BFGS: 324 15:57:15 -407.106667 48.650409 BFGS: 325 15:57:15 -407.984771 49.420896 BFGS: 326 15:57:16 -408.846806 50.172011 BFGS: 327 15:57:16 -409.700603 50.853521 BFGS: 328 15:57:16 -410.541832 51.484654 BFGS: 329 15:57:17 -411.379593 52.077895 BFGS: 330 15:57:17 -412.207569 52.566455 BFGS: 331 15:57:17 -413.047206 52.990507 BFGS: 332 15:57:18 -413.884999 53.301860 BFGS: 333 15:57:18 -414.751695 53.426719 BFGS: 334 15:57:18 -415.624056 53.347622 BFGS: 335 15:57:19 -416.556022 52.930444 BFGS: 336 15:57:19 -417.494485 52.238320 BFGS: 337 15:57:19 -418.548207 50.830021 BFGS: 338 15:57:19 -419.571758 49.159421 BFGS: 339 15:57:20 -420.820187 45.848816 BFGS: 340 15:57:20 -421.901426 42.758134 BFGS: 341 15:57:20 -423.356369 35.541819 BFGS: 342 15:57:21 -424.408064 30.191902 BFGS: 343 15:57:21 -425.803966 27.444750 BFGS: 344 15:57:22 -426.871282 30.054529 BFGS: 345 15:57:22 -428.197205 29.137712 BFGS: 346 15:57:22 -429.310126 32.900343 BFGS: 347 15:57:22 -430.156078 37.934977 BFGS: 348 15:57:23 -430.892609 39.603267 BFGS: 349 15:57:23 -431.896065 39.843278 BFGS: 350 15:57:23 -432.712364 36.951912 BFGS: 351 15:57:24 -433.418352 33.683871 BFGS: 352 15:57:24 -434.572973 31.127500 BFGS: 353 15:57:25 -436.173879 32.095783 BFGS: 354 15:57:25 -437.738846 33.568287 BFGS: 355 15:57:25 -439.183339 33.281258 BFGS: 356 15:57:26 -440.532133 31.423952 BFGS: 357 15:57:26 -441.613014 28.894675 BFGS: 358 15:57:26 -442.255210 26.310714 BFGS: 359 15:57:27 -442.714010 24.764220 BFGS: 360 15:57:27 -443.400324 24.127294 BFGS: 361 15:57:28 -443.739656 23.141353 BFGS: 362 15:57:28 -444.007634 22.258139 BFGS: 363 15:57:28 -444.113067 20.068408 BFGS: 364 15:57:29 -444.206227 19.553173 BFGS: 365 15:57:29 -444.304749 19.032996 BFGS: 366 15:57:29 -444.400406 19.129628 BFGS: 367 15:57:30 -444.688646 19.831879 BFGS: 368 15:57:30 -445.047957 21.014791 BFGS: 369 15:57:30 -445.422366 21.125314 BFGS: 370 15:57:30 -445.627169 20.635083 BFGS: 371 15:57:31 -445.787184 19.839866 BFGS: 372 15:57:31 -445.941698 19.060841 BFGS: 373 15:57:31 -446.102390 18.198234 BFGS: 374 15:57:32 -446.232256 17.709463 BFGS: 375 15:57:32 -446.319772 17.468937 BFGS: 376 15:57:32 -446.371663 17.222873 BFGS: 377 15:57:32 -446.409440 16.985989 BFGS: 378 15:57:33 -446.451634 16.627478 BFGS: 379 15:57:33 -446.517199 16.239320 BFGS: 380 15:57:33 -446.604582 15.509671 BFGS: 381 15:57:33 -446.672056 15.104598 BFGS: 382 15:57:33 -446.700859 14.742601 BFGS: 383 15:57:34 -446.716024 14.934622 BFGS: 384 15:57:34 -446.734484 14.987508 BFGS: 385 15:57:34 -446.779257 15.236263 BFGS: 386 15:57:34 -446.870551 15.244555 BFGS: 387 15:57:35 -447.043747 14.804740 BFGS: 388 15:57:35 -447.283394 13.258864 BFGS: 389 15:57:35 -447.490886 11.365318 BFGS: 390 15:57:36 -447.650128 9.923665 BFGS: 391 15:57:36 -447.813122 9.003589 BFGS: 392 15:57:36 -447.903867 9.140481 BFGS: 393 15:57:36 -447.952561 9.388010 BFGS: 394 15:57:37 -447.988075 9.513317 BFGS: 395 15:57:37 -448.034248 9.434770 BFGS: 396 15:57:37 -448.114236 9.004061 BFGS: 397 15:57:37 -448.240695 7.979928 BFGS: 398 15:57:38 -448.391923 7.086488 BFGS: 399 15:57:38 -448.505479 6.596632 BFGS: 400 15:57:38 -448.544039 5.984737 BFGS: 401 15:57:38 -448.554419 5.805660 BFGS: 402 15:57:38 -448.562201 5.534993 BFGS: 403 15:57:39 -448.573607 5.501909 BFGS: 404 15:57:39 -448.600642 5.459280 BFGS: 405 15:57:39 -448.662339 5.408532 BFGS: 406 15:57:39 -448.801252 4.974196 BFGS: 407 15:57:40 -449.015207 3.945245 BFGS: 408 15:57:40 -449.214170 2.264475 BFGS: 409 15:57:40 -449.291622 0.889566 BFGS: 410 15:57:40 -449.300940 0.425135 BFGS: 411 15:57:41 -449.301303 0.495842 BFGS: 412 15:57:41 -449.301350 0.432186 BFGS: 413 15:57:41 -449.301424 0.379696 BFGS: 414 15:57:41 -449.301621 0.386252 BFGS: 415 15:57:41 -449.301978 0.389228 BFGS: 416 15:57:42 -449.302767 0.419862 BFGS: 417 15:57:42 -449.304239 0.410903 BFGS: 418 15:57:42 -449.306454 0.334303 BFGS: 419 15:57:42 -449.309468 0.256299 BFGS: 420 15:57:43 -449.311169 0.179402 BFGS: 421 15:57:43 -449.311604 0.069273 BFGS: 422 15:57:43 -449.311665 0.027573 BFGS: 423 15:57:44 -449.311669 0.007199 BFGS: 424 15:57:44 -449.311669 0.000760 BFGS: 425 15:57:44 -449.311669 0.000157 BFGS: 426 15:57:44 -449.311669 0.000051 BFGS: 427 15:57:45 -449.311669 0.000011 BFGS: 428 15:57:45 -449.311669 0.000003 BFGS: 429 15:57:45 -449.311669 0.000001 BFGS: 430 15:57:46 -449.311669 0.000000 BFGS: 431 15:57:46 -449.311669 0.000000 BFGS: 432 15:57:46 -449.311669 0.000000 BFGS: 433 15:57:46 -449.311669 0.000000 Minimization converged after 433 steps. Maximum force component: 1.378206962486875e-08 eV/Angstrom Maximum stress component: 1.583269178299419e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[8.33333333e-01 9.16666667e-01 3.33333333e-01] [1.66666667e-01 4.16666667e-01 6.66666667e-01] [6.66666667e-01 1.66666667e-01 1.66666667e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-01] [8.33333333e-01 4.16666667e-01 3.33333333e-01] [1.66666667e-01 9.16666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 8.33333333e-01] [6.66666667e-01 6.66666667e-01 1.66666667e-01] [5.00000000e-01 1.66666667e-01 5.00000000e-01] [5.00000000e-01 6.66666667e-01 5.00000000e-01] [1.00000000e+00 4.16666667e-01 1.43618450e-12] [1.33509835e-13 9.16666667e-01 1.00000000e+00]] cellpar = Cell([[1.244933556041703, -4.517467104445221e-18, -0.1877950766013124], [5.004952860803356e-18, 2.4851029939406417, -6.070476934101785e-17], [-0.9239171291744185, -2.5764475896876156e-17, 2.3158813346340303]]) forces = [[-4.10326211e-09 -7.59438429e-10 4.16114052e-09] [ 4.10326211e-09 -7.59438429e-10 -4.16114052e-09] [ 8.02281478e-09 4.01020017e-09 1.37820696e-08] [-8.02281478e-09 4.01020017e-09 -1.37820696e-08] [ 1.00375535e-09 1.30019512e-08 7.17179493e-09] [-1.00375535e-09 1.30019512e-08 -7.17179493e-09] [-3.25669967e-09 3.98876796e-10 2.32498248e-09] [ 3.25669967e-09 3.98876796e-10 -2.32498248e-09] [-7.61115120e-10 -1.19730060e-08 1.66116925e-09] [ 7.61115120e-10 -1.19730060e-08 -1.66116925e-09] [ 1.57071880e-09 -4.67859807e-09 -6.13335803e-09] [-1.57071880e-09 -4.67859807e-09 6.13335803e-09]] stress = [ 1.49177229e-09 -1.58326918e-09 -7.20215845e-11 -3.71381775e-27 6.06983932e-10 -1.28182042e-26] energy per atom = -37.442639106101204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_4_4a_2a, while relaxed is A2B_hP3_191_c_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.