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 01:58:41 -40.695819 9.5966 BFGS: 1 01:58:41 -38.926782 25.6730 BFGS: 2 01:58:41 -41.610275 6.4970 BFGS: 3 01:58:41 -39.368568 37.1980 BFGS: 4 01:58:41 -41.716818 5.9304 BFGS: 5 01:58:41 -38.951330 27.9585 BFGS: 6 01:58:41 -41.797309 5.3178 BFGS: 7 01:58:41 -40.741222 18.9142 BFGS: 8 01:58:41 -41.534335 16.5502 BFGS: 9 01:58:41 -40.795061 11.5383 BFGS: 10 01:58:41 -41.866435 6.3545 BFGS: 11 01:58:41 -41.923136 10.5933 BFGS: 12 01:58:41 -42.160042 1.0778 BFGS: 13 01:58:41 -42.235217 1.0140 BFGS: 14 01:58:41 -42.413571 1.1833 BFGS: 15 01:58:41 -42.567084 3.3565 BFGS: 16 01:58:41 -42.853698 1.3307 BFGS: 17 01:58:41 -43.110321 2.3599 BFGS: 18 01:58:41 -43.362518 3.6331 BFGS: 19 01:58:41 -43.610385 4.7482 BFGS: 20 01:58:41 -43.856002 5.7052 BFGS: 21 01:58:41 -44.102859 6.5034 BFGS: 22 01:58:41 -44.355989 7.1658 BFGS: 23 01:58:41 -44.627171 7.6779 BFGS: 24 01:58:41 -44.946536 8.0385 BFGS: 25 01:58:41 -45.392531 8.5887 BFGS: 26 01:58:42 -46.163120 9.0224 BFGS: 27 01:58:42 -47.479570 9.4662 BFGS: 28 01:58:42 -49.162328 9.6801 BFGS: 29 01:58:42 -49.757477 20.7171 BFGS: 30 01:58:42 -50.597112 10.4034 BFGS: 31 01:58:42 -51.065465 9.3348 BFGS: 32 01:58:42 -51.458553 8.3296 BFGS: 33 01:58:42 -52.485723 8.4598 BFGS: 34 01:58:42 -53.900683 8.4966 BFGS: 35 01:58:42 -55.583497 8.5238 BFGS: 36 01:58:42 -56.171914 8.6787 BFGS: 37 01:58:42 -56.486008 8.8186 BFGS: 38 01:58:42 -56.765637 8.3778 BFGS: 39 01:58:42 -57.005613 8.3609 BFGS: 40 01:58:42 -57.223306 8.2990 BFGS: 41 01:58:42 -57.425879 8.3909 BFGS: 42 01:58:42 -57.620237 8.4802 BFGS: 43 01:58:42 -57.809192 8.6136 BFGS: 44 01:58:42 -57.995142 8.7422 BFGS: 45 01:58:42 -58.179126 8.8814 BFGS: 46 01:58:42 -58.362293 9.0021 BFGS: 47 01:58:42 -58.544757 9.2706 BFGS: 48 01:58:42 -58.727026 9.5446 BFGS: 49 01:58:42 -58.909358 9.7957 BFGS: 50 01:58:42 -59.092344 10.0229 BFGS: 51 01:58:42 -59.275373 10.2490 BFGS: 52 01:58:42 -59.458280 10.4724 BFGS: 53 01:58:42 -59.641049 10.6860 BFGS: 54 01:58:42 -59.823440 10.8851 BFGS: 55 01:58:42 -60.008687 11.0137 BFGS: 56 01:58:42 -60.193758 11.1457 BFGS: 57 01:58:42 -60.373133 11.2526 BFGS: 58 01:58:42 -60.577190 11.4130 BFGS: 59 01:58:42 -60.782086 11.5917 BFGS: 60 01:58:43 -60.978183 11.9166 BFGS: 61 01:58:43 -61.238810 11.8152 BFGS: 62 01:58:43 -61.474541 11.8639 BFGS: 63 01:58:43 -61.710357 11.8961 BFGS: 64 01:58:43 -61.948344 11.9054 BFGS: 65 01:58:43 -62.192304 11.8783 BFGS: 66 01:58:43 -62.450037 11.7990 BFGS: 67 01:58:43 -62.736609 11.6502 BFGS: 68 01:58:43 -63.076025 11.4370 BFGS: 69 01:58:43 -63.485332 11.1986 BFGS: 70 01:58:43 -63.978013 10.8947 BFGS: 71 01:58:43 -64.583661 10.5033 BFGS: 72 01:58:43 -65.345592 10.5982 BFGS: 73 01:58:43 -66.320521 10.7448 BFGS: 74 01:58:43 -67.572605 11.1866 BFGS: 75 01:58:43 -68.969248 11.8062 BFGS: 76 01:58:43 -70.144086 12.7905 BFGS: 77 01:58:43 -71.146759 14.4279 BFGS: 78 01:58:43 -72.197715 17.1193 BFGS: 79 01:58:43 -73.143642 20.2009 BFGS: 80 01:58:43 -73.754250 20.9832 BFGS: 81 01:58:43 -74.255474 21.9256 BFGS: 82 01:58:43 -74.733744 22.2866 BFGS: 83 01:58:43 -75.215248 22.5625 BFGS: 84 01:58:43 -75.701013 22.1921 BFGS: 85 01:58:43 -76.203719 21.9258 BFGS: 86 01:58:43 -76.716444 20.4880 BFGS: 87 01:58:44 -77.258797 19.6898 BFGS: 88 01:58:44 -77.808801 16.7918 BFGS: 89 01:58:44 -78.371833 15.7243 BFGS: 90 01:58:44 -78.903658 14.3998 BFGS: 91 01:58:44 -79.392398 14.0212 BFGS: 92 01:58:44 -79.791857 14.1334 BFGS: 93 01:58:44 -80.133846 14.1775 BFGS: 94 01:58:44 -80.450421 14.1976 BFGS: 95 01:58:44 -80.756454 14.2050 BFGS: 96 01:58:44 -81.053732 14.2006 BFGS: 97 01:58:44 -81.346385 14.1949 BFGS: 98 01:58:44 -81.635024 14.1912 BFGS: 99 01:58:44 -81.920968 14.1811 BFGS: 100 01:58:44 -82.206189 14.1719 BFGS: 101 01:58:44 -82.482608 14.1678 BFGS: 102 01:58:44 -82.780269 14.1573 BFGS: 103 01:58:44 -83.075085 14.1492 BFGS: 104 01:58:44 -83.374081 14.1372 BFGS: 105 01:58:44 -83.678659 14.1369 BFGS: 106 01:58:44 -83.990571 14.1309 BFGS: 107 01:58:44 -84.311077 14.1265 BFGS: 108 01:58:45 -84.643292 14.1224 BFGS: 109 01:58:45 -84.988106 14.1186 BFGS: 110 01:58:45 -85.347215 14.1219 BFGS: 111 01:58:45 -85.722390 14.1357 BFGS: 112 01:58:45 -86.117771 14.1558 BFGS: 113 01:58:45 -86.536044 14.1772 BFGS: 114 01:58:45 -86.980243 14.2076 BFGS: 115 01:58:45 -87.455206 14.2504 BFGS: 116 01:58:45 -87.966121 14.3092 BFGS: 117 01:58:45 -88.519789 14.3850 BFGS: 118 01:58:45 -89.125433 14.4849 BFGS: 119 01:58:45 -89.795174 14.6103 BFGS: 120 01:58:45 -90.543911 14.7705 BFGS: 121 01:58:45 -91.394671 15.0501 BFGS: 122 01:58:45 -92.381888 15.5621 BFGS: 123 01:58:45 -93.559432 16.1777 BFGS: 124 01:58:45 -95.014635 16.9454 BFGS: 125 01:58:45 -96.889379 17.9120 BFGS: 126 01:58:46 -99.297532 19.0660 BFGS: 127 01:58:46 -102.068593 20.0703 BFGS: 128 01:58:46 -104.976560 20.2793 BFGS: 129 01:58:46 -107.113547 18.9471 BFGS: 130 01:58:46 -108.546310 17.6879 BFGS: 131 01:58:46 -109.794561 16.9926 BFGS: 132 01:58:46 -110.963912 16.5295 BFGS: 133 01:58:46 -112.080960 16.1575 BFGS: 134 01:58:46 -113.159450 15.8246 BFGS: 135 01:58:46 -114.209447 15.5228 BFGS: 136 01:58:46 -115.236607 15.2276 BFGS: 137 01:58:46 -116.246369 14.9359 BFGS: 138 01:58:46 -117.241103 14.9846 BFGS: 139 01:58:46 -118.221733 15.3223 BFGS: 140 01:58:46 -119.192328 15.6977 BFGS: 141 01:58:46 -120.155163 15.7204 BFGS: 142 01:58:47 -121.107732 15.8629 BFGS: 143 01:58:47 -122.052119 15.6955 BFGS: 144 01:58:47 -122.985293 15.4484 BFGS: 145 01:58:47 -123.906843 15.0070 BFGS: 146 01:58:47 -124.815922 14.4053 BFGS: 147 01:58:47 -125.713305 13.9856 BFGS: 148 01:58:47 -126.598453 14.1478 BFGS: 149 01:58:47 -127.473626 14.2895 BFGS: 150 01:58:47 -128.336889 14.3828 BFGS: 151 01:58:47 -129.186958 14.4126 BFGS: 152 01:58:47 -130.024074 14.3933 BFGS: 153 01:58:47 -130.846183 14.3173 BFGS: 154 01:58:48 -131.655829 14.6010 BFGS: 155 01:58:48 -132.454023 15.1480 BFGS: 156 01:58:48 -133.240551 15.6693 BFGS: 157 01:58:48 -134.018926 16.1523 BFGS: 158 01:58:48 -134.794234 16.6276 BFGS: 159 01:58:48 -135.568377 17.0896 BFGS: 160 01:58:48 -136.351526 17.4707 BFGS: 161 01:58:48 -137.162799 17.8179 BFGS: 162 01:58:48 -138.022395 18.1088 BFGS: 163 01:58:48 -138.956320 18.3888 BFGS: 164 01:58:48 -139.976289 18.4974 BFGS: 165 01:58:49 -141.096803 18.8078 BFGS: 166 01:58:49 -142.302462 18.5995 BFGS: 167 01:58:49 -143.504321 18.8892 BFGS: 168 01:58:49 -144.662496 18.1784 BFGS: 169 01:58:49 -145.820777 17.5484 BFGS: 170 01:58:49 -146.970778 18.0429 BFGS: 171 01:58:49 -148.158154 22.5169 BFGS: 172 01:58:49 -149.210096 29.2539 BFGS: 173 01:58:49 -150.508284 29.1878 BFGS: 174 01:58:50 -151.732946 31.2542 BFGS: 175 01:58:50 -152.892208 34.7372 BFGS: 176 01:58:50 -154.002362 38.7251 BFGS: 177 01:58:50 -155.081430 42.9645 BFGS: 178 01:58:50 -156.158914 47.3838 BFGS: 179 01:58:50 -157.237378 52.1196 BFGS: 180 01:58:50 -158.332458 57.1412 BFGS: 181 01:58:50 -159.451477 62.5326 BFGS: 182 01:58:50 -160.614061 68.3011 BFGS: 183 01:58:51 -161.816266 74.5113 BFGS: 184 01:58:51 -163.104522 81.1606 BFGS: 185 01:58:51 -164.472224 88.3872 BFGS: 186 01:58:51 -165.962977 96.1870 BFGS: 187 01:58:51 -167.555420 104.6016 BFGS: 188 01:58:51 -169.224952 113.3735 BFGS: 189 01:58:51 -170.963905 122.5622 BFGS: 190 01:58:52 -172.845038 132.3680 BFGS: 191 01:58:52 -174.782026 142.6916 BFGS: 192 01:58:52 -176.776315 152.9835 BFGS: 193 01:58:52 -178.838697 163.5193 BFGS: 194 01:58:52 -181.033840 174.0111 BFGS: 195 01:58:52 -183.347213 184.6900 BFGS: 196 01:58:53 -185.654857 195.0050 BFGS: 197 01:58:53 -187.965778 205.2663 BFGS: 198 01:58:53 -190.279576 215.5124 BFGS: 199 01:58:53 -192.590150 225.9562 BFGS: 200 01:58:53 -194.875377 236.9947 BFGS: 201 01:58:53 -197.001509 247.7600 BFGS: 202 01:58:54 -199.119186 257.9341 BFGS: 203 01:58:54 -201.254930 266.9078 BFGS: 204 01:58:54 -203.397164 274.4375 BFGS: 205 01:58:54 -205.703383 281.4394 BFGS: 206 01:58:54 -208.033594 286.5087 BFGS: 207 01:58:55 -210.527690 290.6030 BFGS: 208 01:58:55 -213.136315 293.7937 BFGS: 209 01:58:55 -215.866365 296.2851 BFGS: 210 01:58:55 -218.772986 297.8106 BFGS: 211 01:58:56 -221.928566 297.7801 BFGS: 212 01:58:56 -225.431372 295.3606 BFGS: 213 01:58:56 -229.412097 288.3463 BFGS: 214 01:58:56 -233.907006 276.5639 BFGS: 215 01:58:56 -237.617382 261.7104 BFGS: 216 01:58:57 -241.760491 249.4646 BFGS: 217 01:58:57 -245.653408 234.4006 BFGS: 218 01:58:57 -250.143875 217.5870 BFGS: 219 01:58:57 -255.238472 198.0675 BFGS: 220 01:58:58 -260.884340 176.1079 BFGS: 221 01:58:58 -266.669230 153.8404 BFGS: 222 01:58:58 -272.246003 132.9374 BFGS: 223 01:58:58 -277.480437 114.1495 BFGS: 224 01:58:59 -282.530835 96.8608 BFGS: 225 01:58:59 -287.808532 78.8151 BFGS: 226 01:58:59 -293.169584 69.4551 BFGS: 227 01:58:59 -298.220358 57.7028 BFGS: 228 01:59:00 -303.604063 50.3449 BFGS: 229 01:59:00 -308.268711 42.2900 BFGS: 230 01:59:00 -312.726760 35.8075 BFGS: 231 01:59:01 -316.851325 32.7720 BFGS: 232 01:59:01 -320.702456 34.9468 BFGS: 233 01:59:01 -324.266027 36.0995 BFGS: 234 01:59:01 -327.524644 36.7428 BFGS: 235 01:59:02 -330.424655 36.0748 BFGS: 236 01:59:02 -332.936219 37.0804 BFGS: 237 01:59:02 -334.953671 32.5041 BFGS: 238 01:59:03 -337.199346 37.3032 BFGS: 239 01:59:03 -339.005886 37.4590 BFGS: 240 01:59:03 -340.578215 36.4560 BFGS: 241 01:59:03 -341.996691 34.9601 BFGS: 242 01:59:04 -343.312706 32.9867 BFGS: 243 01:59:04 -344.589523 33.9518 BFGS: 244 01:59:04 -345.819260 36.7044 BFGS: 245 01:59:05 -346.882819 38.1543 BFGS: 246 01:59:05 -347.903200 38.9870 BFGS: 247 01:59:05 -348.887405 39.4806 BFGS: 248 01:59:06 -349.831037 39.7130 BFGS: 249 01:59:06 -350.745659 39.6794 BFGS: 250 01:59:06 -351.643326 39.4048 BFGS: 251 01:59:06 -352.554713 38.7822 BFGS: 252 01:59:07 -353.537962 37.9159 BFGS: 253 01:59:07 -354.633512 36.5704 BFGS: 254 01:59:07 -355.562283 35.7223 BFGS: 255 01:59:08 -356.420972 34.8768 BFGS: 256 01:59:08 -357.274332 34.4930 BFGS: 257 01:59:09 -358.100558 34.0680 BFGS: 258 01:59:09 -358.919221 34.0015 BFGS: 259 01:59:09 -359.717119 33.9613 BFGS: 260 01:59:10 -360.501485 34.1281 BFGS: 261 01:59:10 -361.271738 34.3969 BFGS: 262 01:59:10 -362.029574 34.7879 BFGS: 263 01:59:11 -362.783708 35.3077 BFGS: 264 01:59:11 -363.533526 35.8805 BFGS: 265 01:59:11 -364.292741 36.6284 BFGS: 266 01:59:12 -365.058338 37.3793 BFGS: 267 01:59:12 -365.854176 38.3048 BFGS: 268 01:59:12 -366.676812 39.1544 BFGS: 269 01:59:13 -367.566058 40.1069 BFGS: 270 01:59:13 -368.490813 40.8068 BFGS: 271 01:59:13 -369.479561 41.3616 BFGS: 272 01:59:14 -370.440997 41.6818 BFGS: 273 01:59:14 -371.407861 41.5221 BFGS: 274 01:59:14 -372.303785 41.3448 BFGS: 275 01:59:15 -373.177501 40.0900 BFGS: 276 01:59:15 -373.974724 39.2654 BFGS: 277 01:59:16 -374.749942 36.3833 BFGS: 278 01:59:16 -375.440712 35.1582 BFGS: 279 01:59:16 -376.168415 30.5366 BFGS: 280 01:59:17 -376.811292 28.0125 BFGS: 281 01:59:17 -377.569352 27.7627 BFGS: 282 01:59:17 -378.425993 25.2831 BFGS: 283 01:59:18 -379.337061 28.0223 BFGS: 284 01:59:18 -380.322482 29.3124 BFGS: 285 01:59:19 -381.347643 32.0849 BFGS: 286 01:59:19 -382.375899 34.4417 BFGS: 287 01:59:19 -383.389818 37.0557 BFGS: 288 01:59:20 -384.327020 39.2543 BFGS: 289 01:59:20 -385.375418 41.5683 BFGS: 290 01:59:21 -386.417747 43.9026 BFGS: 291 01:59:21 -387.447296 45.9819 BFGS: 292 01:59:21 -388.452432 47.8919 BFGS: 293 01:59:22 -389.423701 49.5520 BFGS: 294 01:59:22 -390.337110 51.0662 BFGS: 295 01:59:23 -391.100246 52.2302 BFGS: 296 01:59:23 -391.761691 53.1153 BFGS: 297 01:59:24 -392.298827 53.9642 BFGS: 298 01:59:24 -392.810422 54.2965 BFGS: 299 01:59:25 -393.239103 55.0039 BFGS: 300 01:59:25 -393.668521 55.1581 BFGS: 301 01:59:25 -394.054105 55.5177 BFGS: 302 01:59:26 -394.433982 55.6934 BFGS: 303 01:59:26 -394.797505 55.8320 BFGS: 304 01:59:27 -395.153081 55.9709 BFGS: 305 01:59:27 -395.501359 55.9594 BFGS: 306 01:59:28 -395.843380 56.0604 BFGS: 307 01:59:28 -396.180060 55.9673 BFGS: 308 01:59:29 -396.513207 55.9959 BFGS: 309 01:59:29 -396.841813 55.8650 BFGS: 310 01:59:30 -397.168466 55.8176 BFGS: 311 01:59:30 -397.491568 55.6688 BFGS: 312 01:59:30 -397.812270 55.5761 BFGS: 313 01:59:31 -398.135528 55.4094 BFGS: 314 01:59:31 -398.452684 55.2591 BFGS: 315 01:59:32 -398.772436 55.0748 BFGS: 316 01:59:32 -399.088655 54.8784 BFGS: 317 01:59:33 -399.406383 54.6691 BFGS: 318 01:59:33 -399.723092 54.4428 BFGS: 319 01:59:34 -400.041378 54.2087 BFGS: 320 01:59:34 -400.358360 53.9532 BFGS: 321 01:59:35 -400.677390 53.6853 BFGS: 322 01:59:35 -400.995608 53.4016 BFGS: 323 01:59:36 -401.315908 53.1066 BFGS: 324 01:59:36 -401.635795 52.8016 BFGS: 325 01:59:37 -401.957190 52.4739 BFGS: 326 01:59:37 -402.278849 52.1376 BFGS: 327 01:59:37 -402.601628 51.7843 BFGS: 328 01:59:38 -402.924812 51.4175 BFGS: 329 01:59:38 -403.249341 51.0426 BFGS: 330 01:59:39 -403.573846 50.6458 BFGS: 331 01:59:39 -403.898983 50.2398 BFGS: 332 01:59:40 -404.224469 49.8165 BFGS: 333 01:59:40 -404.550112 49.3819 BFGS: 334 01:59:41 -404.876117 48.9325 BFGS: 335 01:59:41 -405.202779 48.4750 BFGS: 336 01:59:42 -405.528029 48.0044 BFGS: 337 01:59:42 -405.854490 47.5183 BFGS: 338 01:59:43 -406.178443 47.0234 BFGS: 339 01:59:43 -406.504840 46.5123 BFGS: 340 01:59:44 -406.825430 46.0023 BFGS: 341 01:59:44 -407.152668 45.4725 BFGS: 342 01:59:45 -407.468225 44.9469 BFGS: 343 01:59:45 -407.797523 44.3946 BFGS: 344 01:59:46 -408.105997 43.8731 BFGS: 345 01:59:46 -408.434879 43.3032 BFGS: 346 01:59:47 -408.741961 42.7690 BFGS: 347 01:59:47 -409.063230 42.1973 BFGS: 348 01:59:48 -409.371213 41.6466 BFGS: 349 01:59:48 -409.685936 41.0816 BFGS: 350 01:59:49 -409.992937 40.5310 BFGS: 351 01:59:49 -410.302996 39.9735 BFGS: 352 01:59:50 -410.608508 39.4308 BFGS: 353 01:59:50 -410.914377 38.8907 BFGS: 354 01:59:50 -411.217449 39.1363 BFGS: 355 01:59:51 -411.520741 39.5096 BFGS: 356 01:59:51 -411.821660 39.8700 BFGS: 357 01:59:52 -412.122961 40.2129 BFGS: 358 01:59:52 -412.422279 40.5460 BFGS: 359 01:59:53 -412.722192 40.8537 BFGS: 360 01:59:53 -413.020094 41.1493 BFGS: 361 01:59:54 -413.318836 41.4249 BFGS: 362 01:59:54 -413.615987 41.6852 BFGS: 363 01:59:55 -413.915616 41.9347 BFGS: 364 01:59:55 -414.212285 42.1628 BFGS: 365 01:59:56 -414.513047 42.3843 BFGS: 366 01:59:56 -414.809344 42.5816 BFGS: 367 01:59:57 -415.110870 42.7711 BFGS: 368 01:59:57 -415.408058 42.9434 BFGS: 369 01:59:58 -415.711942 43.1093 BFGS: 370 01:59:58 -416.008497 43.2533 BFGS: 371 01:59:59 -416.315980 43.3971 BFGS: 372 01:59:59 -416.610750 43.5141 BFGS: 373 02:00:00 -416.922200 43.6349 BFGS: 374 02:00:00 -417.215426 43.7278 BFGS: 375 02:00:01 -417.528274 43.8295 BFGS: 376 02:00:01 -417.823880 43.9025 BFGS: 377 02:00:02 -418.134510 43.9791 BFGS: 378 02:00:02 -418.434254 44.0330 BFGS: 379 02:00:03 -418.743060 44.0831 BFGS: 380 02:00:03 -419.045580 44.1196 BFGS: 381 02:00:04 -419.354309 44.1481 BFGS: 382 02:00:04 -419.658407 44.1564 BFGS: 383 02:00:05 -419.968184 44.1631 BFGS: 384 02:00:05 -420.273349 44.1745 BFGS: 385 02:00:06 -420.584172 44.1169 BFGS: 386 02:00:06 -420.891394 44.1333 BFGS: 387 02:00:07 -421.202229 44.0078 BFGS: 388 02:00:07 -421.511863 44.0459 BFGS: 389 02:00:08 -421.821547 43.8423 BFGS: 390 02:00:08 -422.134225 43.8509 BFGS: 391 02:00:09 -422.443356 43.6289 BFGS: 392 02:00:09 -422.759163 43.5557 BFGS: 393 02:00:10 -423.070238 43.3221 BFGS: 394 02:00:10 -423.390332 43.1646 BFGS: 395 02:00:11 -423.705177 42.9049 BFGS: 396 02:00:11 -424.030959 42.6748 BFGS: 397 02:00:12 -424.350369 42.3556 BFGS: 398 02:00:12 -424.685628 42.0611 BFGS: 399 02:00:13 -425.011983 41.6583 BFGS: 400 02:00:13 -425.357917 41.2914 BFGS: 401 02:00:14 -425.694150 40.7903 BFGS: 402 02:00:14 -426.053718 40.3388 BFGS: 403 02:00:15 -426.406440 39.7379 BFGS: 404 02:00:15 -426.783836 39.1764 BFGS: 405 02:00:16 -427.160999 38.4548 BFGS: 406 02:00:16 -427.565326 37.7591 BFGS: 407 02:00:17 -427.977841 36.9046 BFGS: 408 02:00:17 -428.423036 36.0387 BFGS: 409 02:00:18 -428.888421 35.0017 BFGS: 410 02:00:18 -429.399155 33.9279 BFGS: 411 02:00:19 -429.951264 32.6158 BFGS: 412 02:00:19 -430.572014 31.2238 BFGS: 413 02:00:20 -431.280730 29.4630 BFGS: 414 02:00:20 -432.125984 27.3871 BFGS: 415 02:00:21 -433.235232 25.2571 BFGS: 416 02:00:21 -434.395668 24.4087 BFGS: 417 02:00:22 -435.639245 23.7322 BFGS: 418 02:00:22 -436.847823 23.3612 BFGS: 419 02:00:23 -437.537749 23.1536 BFGS: 420 02:00:24 -438.164302 23.3225 BFGS: 421 02:00:24 -438.688788 23.2407 BFGS: 422 02:00:25 -439.199865 23.5278 BFGS: 423 02:00:25 -439.655297 23.4426 BFGS: 424 02:00:26 -440.098160 23.6929 BFGS: 425 02:00:26 -440.508607 23.5962 BFGS: 426 02:00:27 -440.901767 23.7769 BFGS: 427 02:00:27 -441.276548 23.6563 BFGS: 428 02:00:28 -441.630773 23.7755 BFGS: 429 02:00:28 -441.974171 23.6325 BFGS: 430 02:00:29 -442.294303 23.6834 BFGS: 431 02:00:29 -442.607431 23.5369 BFGS: 432 02:00:30 -442.895795 23.5021 BFGS: 433 02:00:30 -443.178347 23.3518 BFGS: 434 02:00:31 -443.437603 23.2553 BFGS: 435 02:00:31 -443.688873 23.0862 BFGS: 436 02:00:32 -443.918051 22.9357 BFGS: 437 02:00:32 -444.136677 22.7305 BFGS: 438 02:00:33 -444.333882 22.5173 BFGS: 439 02:00:33 -444.518654 22.2777 BFGS: 440 02:00:34 -444.681794 21.9965 BFGS: 441 02:00:34 -444.830856 21.7184 BFGS: 442 02:00:35 -444.958364 21.3533 BFGS: 443 02:00:36 -445.070569 21.0150 BFGS: 444 02:00:36 -445.162335 20.5595 BFGS: 445 02:00:37 -445.240902 20.1434 BFGS: 446 02:00:37 -445.304672 19.5158 BFGS: 447 02:00:38 -445.368018 18.9498 BFGS: 448 02:00:38 -445.439242 17.8717 BFGS: 449 02:00:39 -445.567375 16.6640 BFGS: 450 02:00:39 -445.815210 14.0624 BFGS: 451 02:00:40 -446.173203 12.1849 BFGS: 452 02:00:40 -446.380916 11.5644 BFGS: 453 02:00:41 -446.555926 11.3219 BFGS: 454 02:00:41 -446.735172 11.0260 BFGS: 455 02:00:42 -446.926768 10.6409 BFGS: 456 02:00:42 -447.133466 10.1123 BFGS: 457 02:00:43 -447.355915 9.4291 BFGS: 458 02:00:43 -447.591846 9.1849 BFGS: 459 02:00:44 -447.833983 8.4115 BFGS: 460 02:00:44 -448.065807 6.9606 BFGS: 461 02:00:45 -448.249994 6.5988 BFGS: 462 02:00:46 -448.316819 7.2243 BFGS: 463 02:00:46 -448.414799 7.0021 BFGS: 464 02:00:47 -448.452332 6.4254 BFGS: 465 02:00:47 -448.482582 5.2115 BFGS: 466 02:00:48 -448.514513 4.4591 BFGS: 467 02:00:48 -448.547988 4.6844 BFGS: 468 02:00:49 -448.568501 5.2092 BFGS: 469 02:00:49 -448.580537 5.1800 BFGS: 470 02:00:50 -448.589219 4.8785 BFGS: 471 02:00:50 -448.598155 4.4807 BFGS: 472 02:00:51 -448.606997 4.1288 BFGS: 473 02:00:51 -448.617631 4.2513 BFGS: 474 02:00:52 -448.634126 4.4562 BFGS: 475 02:00:52 -448.661903 4.8138 BFGS: 476 02:00:53 -448.700085 5.3059 BFGS: 477 02:00:54 -448.736385 5.5369 BFGS: 478 02:00:54 -448.758227 5.3787 BFGS: 479 02:00:55 -448.774224 5.0563 BFGS: 480 02:00:55 -448.794812 4.5868 BFGS: 481 02:00:56 -448.822601 4.0651 BFGS: 482 02:00:56 -448.852220 3.7128 BFGS: 483 02:00:57 -448.881910 3.6480 BFGS: 484 02:00:57 -448.913653 3.6507 BFGS: 485 02:00:58 -448.953237 3.5417 BFGS: 486 02:00:58 -448.987541 3.9716 BFGS: 487 02:00:59 -449.016549 4.2248 BFGS: 488 02:00:59 -449.043388 4.3153 BFGS: 489 02:01:00 -449.069159 4.2354 BFGS: 490 02:01:00 -449.094714 4.0784 BFGS: 491 02:01:01 -449.120168 3.7959 BFGS: 492 02:01:01 -449.145560 3.4199 BFGS: 493 02:01:02 -449.170262 2.9335 BFGS: 494 02:01:03 -449.193486 2.5027 BFGS: 495 02:01:03 -449.213845 1.9734 BFGS: 496 02:01:04 -449.229097 1.2853 BFGS: 497 02:01:04 -449.233851 1.3967 BFGS: 498 02:01:05 -449.236267 1.5477 BFGS: 499 02:01:05 -449.237745 1.6894 BFGS: 500 02:01:06 -449.238439 1.7185 BFGS: 501 02:01:06 -449.238857 1.7710 BFGS: 502 02:01:07 -449.239080 1.7519 BFGS: 503 02:01:07 -449.239490 1.7444 BFGS: 504 02:01:08 -449.239913 1.6881 BFGS: 505 02:01:08 -449.240501 1.6414 BFGS: 506 02:01:09 -449.241125 1.5881 BFGS: 507 02:01:09 -449.242183 1.5538 BFGS: 508 02:01:10 -449.243992 1.5007 BFGS: 509 02:01:11 -449.248433 1.4564 BFGS: 510 02:01:11 -449.257158 1.3658 BFGS: 511 02:01:12 -449.272373 1.1936 BFGS: 512 02:01:12 -449.290456 0.8832 BFGS: 513 02:01:13 -449.301263 0.6012 BFGS: 514 02:01:13 -449.306140 0.3900 BFGS: 515 02:01:14 -449.306861 0.3520 BFGS: 516 02:01:14 -449.307151 0.3073 BFGS: 517 02:01:15 -449.307258 0.2877 BFGS: 518 02:01:15 -449.307321 0.2825 BFGS: 519 02:01:16 -449.307349 0.2979 BFGS: 520 02:01:16 -449.307369 0.3539 BFGS: 521 02:01:17 -449.307374 0.3612 BFGS: 522 02:01:17 -449.307380 0.3808 BFGS: 523 02:01:18 -449.307382 0.3870 BFGS: 524 02:01:18 -449.307391 0.3976 BFGS: 525 02:01:19 -449.307406 0.4066 BFGS: 526 02:01:20 -449.307447 0.4185 BFGS: 527 02:01:20 -449.307546 0.4306 BFGS: 528 02:01:21 -449.307795 0.4385 BFGS: 529 02:01:21 -449.308355 0.4240 BFGS: 530 02:01:22 -449.309407 0.4005 BFGS: 531 02:01:22 -449.310704 0.2994 BFGS: 532 02:01:23 -449.311480 0.1358 BFGS: 533 02:01:23 -449.311656 0.0330 BFGS: 534 02:01:24 -449.311669 0.0036 BFGS: 535 02:01:24 -449.311669 0.0009 BFGS: 536 02:01:25 -449.311669 0.0004 BFGS: 537 02:01:25 -449.311669 0.0001 BFGS: 538 02:01:26 -449.311669 0.0000 BFGS: 539 02:01:26 -449.311669 0.0000 BFGS: 540 02:01:27 -449.311669 0.0000 BFGS: 541 02:01:27 -449.311669 0.0000 BFGS: 542 02:01:28 -449.311669 0.0000 BFGS: 543 02:01:28 -449.311669 0.0000 BFGS: 544 02:01:29 -449.311669 0.0000 BFGS: 545 02:01:29 -449.311669 0.0000 BFGS: 546 02:01:30 -449.311669 0.0000 BFGS: 547 02:01:30 -449.311669 0.0000 Minimization converged after 547 steps. Maximum force component: 7.1327470600366345e-09 eV/Angstrom Maximum stress component: 1.6140051379769246e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.125 0.95833333 0.625 ] [0.875 0.45833333 0.375 ] [0.625 0.95833333 0.125 ] [0.375 0.45833333 0.875 ] [0.125 0.625 0.625 ] [0.875 0.125 0.375 ] [0.375 0.125 0.875 ] [0.625 0.625 0.125 ] [0.375 0.29166667 0.375 ] [0.625 0.79166667 0.625 ] [0.875 0.29166667 0.875 ] [0.125 0.79166667 0.125 ]] cellpar = Cell([[0.5583038854656444, 7.432694035862372e-18, -1.6784985981145208], [1.4848242740003159e-19, 2.152162323776012, -8.973335016394136e-17], [0.5690951339208135, -4.027907445654994e-17, 3.8931562108529487]]) forces = [[ 3.55157790e-09 1.32200696e-09 -1.07863615e-09] [-3.55157790e-09 1.32200696e-09 1.07863615e-09] [ 2.11562541e-09 2.19274959e-10 -4.21603939e-09] [-2.11562541e-09 2.19274959e-10 4.21603939e-09] [ 3.29483148e-10 -7.13274706e-09 3.79971879e-09] [-3.29483148e-10 -7.13274706e-09 -3.79971879e-09] [ 4.24888711e-09 3.83369839e-10 -2.55146814e-09] [-4.24888711e-09 3.83369839e-10 2.55146814e-09] [ 3.31352846e-09 3.69915399e-09 5.11645338e-09] [-3.31352846e-09 3.69915399e-09 -5.11645338e-09] [-2.11157829e-09 1.50889535e-09 -1.15248476e-09] [ 2.11157829e-09 1.50889535e-09 1.15248476e-09]] stress = [-1.04313542e-09 -3.98439577e-10 -1.61400514e-09 9.84103315e-29 -1.26790000e-09 -1.67559915e-28] energy per atom = -37.44263910610115 =============================================== 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.