element(s): ['H', 'O'] AFLOW prototype label: A2B_mP36_4_12a_6a 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', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2827', '0.47984353', '0.98719017', '90.7135', '0.84035067', '0.14125177', '0.70068583', '0.16402336', '0.2395771', '0.093019', '0.034442989', '0.96423266', '0.027496519', '0.21427123', '0.89542321', '0.84371999', '0.34081208', '0.60845731', '0.79944843', '0.47012714', '0.93985151', '0.47481767', '0.33234762', '0.016663116', '0.59728033', '0.025053789', '0.052606709', '0.46924132', '0.90667693', '0.97968866', '0.32362792', '0.40511075', '0.76631841', '0.17388557', '0.52433588', '0.69099989', '0.031808599', '0.70991043', '0.859618', '0.65676512', '0.75255501', '0.0013674865', '0.74771914', '0.49556646', '0.86981338', '0.11210222', '0.99732728', '0.87579586', '0.38705023', '0.3897216', '0.11784383', '0.50245517', '0.2527073', '0.75032061', '0.75284226', '0.11121612', '0.14364587', '0.99318844'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.29931417 0.14125177 0.84035067] [0.906981 0.2395771 0.16402336] [0.97250348 0.96423266 0.03444299] [0.15628001 0.89542321 0.21427123] [0.20055157 0.60845731 0.34081208] [0.52518233 0.93985151 0.47012714] [0.40271967 0.01666312 0.33234762] [0.53075868 0.05260671 0.02505379] [0.67637208 0.97968866 0.90667693] [0.82611443 0.76631841 0.40511075] [0.9681914 0.69099989 0.52433588] [0.34323488 0.859618 0.70991043] [0.25228086 0.00136749 0.75255501] [0.88789778 0.86981338 0.49556646] [0.61294977 0.87579586 0.99732728] [0.49754483 0.11784383 0.3897216 ] [0.24715774 0.75032061 0.2527073 ] [0.00681156 0.14364587 0.11121612]] spacegroup = 4 cell = [[8.1766, 0, 0], [0, 3.9744, 0], [0.10314116955561, 0, 8.2820577871168]] ========================================= Step Time Energy fmax BFGS: 0 21:50:53 -123.125820 8.7899 BFGS: 1 21:50:53 -115.772492 30.1954 BFGS: 2 21:50:53 -124.843619 6.6448 BFGS: 3 21:50:53 -119.331968 27.3466 BFGS: 4 21:50:54 -122.847628 20.1425 BFGS: 5 21:50:54 -121.883725 29.3983 BFGS: 6 21:50:54 -117.765987 84.1812 BFGS: 7 21:50:54 -118.907428 37.0789 BFGS: 8 21:50:54 -120.328704 12.4818 BFGS: 9 21:50:54 -121.207456 30.0596 BFGS: 10 21:50:54 -119.800730 40.0832 BFGS: 11 21:50:54 -118.435178 63.0031 BFGS: 12 21:50:54 -119.348474 35.4444 BFGS: 13 21:50:54 -121.138053 21.1642 BFGS: 14 21:50:54 -119.823092 38.8522 BFGS: 15 21:50:54 -120.809195 19.3576 BFGS: 16 21:50:54 -121.604226 22.2603 BFGS: 17 21:50:54 -122.739698 19.6719 BFGS: 18 21:50:54 -125.187766 11.7321 BFGS: 19 21:50:54 -126.295941 9.6249 BFGS: 20 21:50:54 -125.088566 27.0407 BFGS: 21 21:50:54 -127.786607 3.7596 BFGS: 22 21:50:54 -128.723163 3.5651 BFGS: 23 21:50:55 -129.778964 7.8319 BFGS: 24 21:50:55 -130.817405 15.4963 BFGS: 25 21:50:55 -131.886163 24.8436 BFGS: 26 21:50:55 -132.926017 37.0687 BFGS: 27 21:50:55 -133.774670 47.8627 BFGS: 28 21:50:55 -134.581577 57.2650 BFGS: 29 21:50:55 -135.379622 67.1860 BFGS: 30 21:50:55 -136.228741 77.0337 BFGS: 31 21:50:55 -137.321597 84.7416 BFGS: 32 21:50:55 -138.565417 90.8804 BFGS: 33 21:50:56 -139.833536 93.1506 BFGS: 34 21:50:56 -141.137159 91.4768 BFGS: 35 21:50:56 -142.500527 85.9136 BFGS: 36 21:50:56 -143.820280 77.1060 BFGS: 37 21:50:56 -146.047181 68.0491 BFGS: 38 21:50:56 -148.205200 58.8178 BFGS: 39 21:50:57 -150.562304 48.3049 BFGS: 40 21:50:57 -152.301686 41.1573 BFGS: 41 21:50:57 -154.450122 33.4109 BFGS: 42 21:50:57 -156.295479 25.8973 BFGS: 43 21:50:57 -158.362986 18.4416 BFGS: 44 21:50:57 -160.179423 12.7496 BFGS: 45 21:50:57 -162.113922 12.1694 BFGS: 46 21:50:57 -163.804915 10.9106 BFGS: 47 21:50:57 -165.499944 10.8374 BFGS: 48 21:50:57 -167.217718 12.1075 BFGS: 49 21:50:57 -168.993146 16.2389 BFGS: 50 21:50:58 -172.302114 19.1663 BFGS: 51 21:50:58 -177.178695 22.9021 BFGS: 52 21:50:58 -178.366931 48.9093 BFGS: 53 21:50:58 -181.720094 23.0981 BFGS: 54 21:50:59 -184.978296 20.2958 BFGS: 55 21:51:00 -189.388801 24.5684 BFGS: 56 21:51:00 -191.295199 28.9106 BFGS: 57 21:51:01 -193.150103 21.4972 BFGS: 58 21:51:02 -194.637834 19.3247 BFGS: 59 21:51:02 -196.157673 17.0358 BFGS: 60 21:51:03 -197.634020 16.6581 BFGS: 61 21:51:04 -199.696905 17.0489 BFGS: 62 21:51:04 -203.574200 23.3693 BFGS: 63 21:51:05 -206.631784 17.2115 BFGS: 64 21:51:05 -207.143456 18.1547 BFGS: 65 21:51:06 -208.006590 16.2248 BFGS: 66 21:51:06 -208.910904 16.3375 BFGS: 67 21:51:07 -209.869699 17.7743 BFGS: 68 21:51:07 -210.826001 19.1296 BFGS: 69 21:51:07 -211.802865 20.2807 BFGS: 70 21:51:08 -212.739024 21.4722 BFGS: 71 21:51:09 -213.703090 22.4575 BFGS: 72 21:51:09 -214.586460 23.2787 BFGS: 73 21:51:10 -215.466314 23.8026 BFGS: 74 21:51:11 -216.338565 25.3723 BFGS: 75 21:51:11 -217.189451 27.0773 BFGS: 76 21:51:12 -218.028438 28.1666 BFGS: 77 21:51:13 -218.860679 27.8521 BFGS: 78 21:51:14 -219.646149 28.3143 BFGS: 79 21:51:14 -220.452729 27.3151 BFGS: 80 21:51:15 -221.251942 27.1828 BFGS: 81 21:51:15 -222.048513 28.1847 BFGS: 82 21:51:16 -222.856511 28.9679 BFGS: 83 21:51:17 -223.719975 29.2962 BFGS: 84 21:51:17 -224.727179 29.4129 BFGS: 85 21:51:18 -225.713023 30.4582 BFGS: 86 21:51:18 -226.695388 31.0771 BFGS: 87 21:51:19 -227.712578 31.2941 BFGS: 88 21:51:20 -228.718274 34.5315 BFGS: 89 21:51:20 -229.661873 37.8181 BFGS: 90 21:51:21 -230.532408 40.9289 BFGS: 91 21:51:22 -231.406923 43.5424 BFGS: 92 21:51:23 -232.275650 45.9910 BFGS: 93 21:51:23 -233.206312 47.7498 BFGS: 94 21:51:24 -234.258079 48.9365 BFGS: 95 21:51:25 -235.286941 44.7067 BFGS: 96 21:51:25 -236.265964 44.5421 BFGS: 97 21:51:26 -237.369996 40.7866 BFGS: 98 21:51:27 -238.483908 36.2045 BFGS: 99 21:51:28 -239.600694 34.0219 BFGS: 100 21:51:29 -240.628739 34.9603 BFGS: 101 21:51:29 -241.501875 34.2983 BFGS: 102 21:51:30 -242.400350 36.6029 BFGS: 103 21:51:31 -243.288531 35.8558 BFGS: 104 21:51:32 -244.264975 36.4436 BFGS: 105 21:51:32 -245.298194 36.3682 BFGS: 106 21:51:33 -246.352171 36.3144 BFGS: 107 21:51:33 -247.422474 36.1978 BFGS: 108 21:51:34 -248.474175 35.6120 BFGS: 109 21:51:35 -249.518531 35.2337 BFGS: 110 21:51:35 -250.534990 34.1444 BFGS: 111 21:51:36 -251.538947 33.1741 BFGS: 112 21:51:37 -252.528230 31.6440 BFGS: 113 21:51:37 -253.492490 30.0446 BFGS: 114 21:51:38 -254.459027 28.0768 BFGS: 115 21:51:39 -255.368710 26.0617 BFGS: 116 21:51:40 -256.314108 23.5971 BFGS: 117 21:51:40 -257.183136 21.2491 BFGS: 118 21:51:41 -258.082132 18.3648 BFGS: 119 21:51:41 -258.944858 15.8991 BFGS: 120 21:51:42 -259.813502 15.7033 BFGS: 121 21:51:42 -260.670263 15.4753 BFGS: 122 21:51:43 -261.524748 15.2614 BFGS: 123 21:51:44 -262.378428 15.0436 BFGS: 124 21:51:44 -263.240385 14.8455 BFGS: 125 21:51:45 -264.116825 14.6463 BFGS: 126 21:51:46 -265.043591 14.9488 BFGS: 127 21:51:46 -266.018111 16.5804 BFGS: 128 21:51:47 -267.144954 18.5695 BFGS: 129 21:51:48 -268.393275 20.4430 BFGS: 130 21:51:48 -269.738387 21.4793 BFGS: 131 21:51:49 -271.027474 21.4925 BFGS: 132 21:51:50 -272.311331 20.9498 BFGS: 133 21:51:50 -273.647651 20.0169 BFGS: 134 21:51:51 -274.896581 19.0767 BFGS: 135 21:51:51 -275.891395 19.5621 BFGS: 136 21:51:52 -276.749189 20.1349 BFGS: 137 21:51:53 -277.624306 20.3357 BFGS: 138 21:51:53 -278.496842 21.3581 BFGS: 139 21:51:54 -279.533546 21.0801 BFGS: 140 21:51:55 -280.570560 21.3602 BFGS: 141 21:51:56 -281.798462 20.9488 BFGS: 142 21:51:57 -283.252203 20.4239 BFGS: 143 21:51:58 -284.449244 21.0771 BFGS: 144 21:51:59 -285.325113 21.9255 BFGS: 145 21:52:00 -286.402011 22.3949 BFGS: 146 21:52:00 -287.802764 23.2848 BFGS: 147 21:52:01 -289.150861 24.1387 BFGS: 148 21:52:01 -290.713186 24.8832 BFGS: 149 21:52:02 -291.798158 25.2250 BFGS: 150 21:52:03 -292.638845 25.3021 BFGS: 151 21:52:03 -293.635340 25.3799 BFGS: 152 21:52:04 -294.549753 25.3154 BFGS: 153 21:52:05 -295.502001 25.2168 BFGS: 154 21:52:07 -296.473789 25.0591 BFGS: 155 21:52:08 -297.454874 24.8656 BFGS: 156 21:52:08 -298.460034 25.2488 BFGS: 157 21:52:09 -299.477446 26.7785 BFGS: 158 21:52:10 -300.531291 28.2834 BFGS: 159 21:52:10 -301.607739 30.0918 BFGS: 160 21:52:11 -302.752157 31.5762 BFGS: 161 21:52:11 -303.934402 33.6893 BFGS: 162 21:52:12 -305.264541 34.5168 BFGS: 163 21:52:13 -306.647335 36.9606 BFGS: 164 21:52:14 -308.190453 36.7103 BFGS: 165 21:52:15 -309.860101 37.8491 BFGS: 166 21:52:15 -311.299488 37.9203 BFGS: 167 21:52:16 -312.902664 37.2130 BFGS: 168 21:52:17 -314.291347 37.8136 BFGS: 169 21:52:17 -315.918549 37.5888 BFGS: 170 21:52:18 -317.541920 37.9134 BFGS: 171 21:52:19 -319.177714 38.3834 BFGS: 172 21:52:20 -320.890988 38.4346 BFGS: 173 21:52:20 -322.326007 39.2432 BFGS: 174 21:52:21 -323.870558 37.8210 BFGS: 175 21:52:22 -324.923963 38.0393 BFGS: 176 21:52:23 -326.227661 37.0288 BFGS: 177 21:52:25 -327.505368 36.7775 BFGS: 178 21:52:25 -328.880628 36.2438 BFGS: 179 21:52:26 -330.223823 35.8026 BFGS: 180 21:52:28 -331.649293 35.1137 BFGS: 181 21:52:29 -332.981197 34.1230 BFGS: 182 21:52:30 -334.480775 35.6016 BFGS: 183 21:52:31 -335.651079 36.8117 BFGS: 184 21:52:32 -337.027297 38.2649 BFGS: 185 21:52:33 -338.130247 39.0810 BFGS: 186 21:52:35 -339.194466 39.8919 BFGS: 187 21:52:35 -340.199994 40.5038 BFGS: 188 21:52:36 -341.486881 41.2198 BFGS: 189 21:52:36 -343.932131 41.0519 BFGS: 190 21:52:37 -346.375427 41.3330 BFGS: 191 21:52:37 -348.640407 41.9753 BFGS: 192 21:52:38 -349.989686 42.3470 BFGS: 193 21:52:39 -350.763998 43.3243 BFGS: 194 21:52:40 -351.595290 41.8087 BFGS: 195 21:52:40 -352.407837 40.5685 BFGS: 196 21:52:41 -353.246334 39.0569 BFGS: 197 21:52:41 -354.091154 37.5233 BFGS: 198 21:52:42 -354.952741 36.0606 BFGS: 199 21:52:43 -355.810941 34.4036 BFGS: 200 21:52:44 -356.699966 33.0629 BFGS: 201 21:52:45 -357.593234 31.4873 BFGS: 202 21:52:46 -358.521688 30.1202 BFGS: 203 21:52:46 -359.463646 28.6876 BFGS: 204 21:52:47 -360.424429 27.2839 BFGS: 205 21:52:48 -361.389736 26.8907 BFGS: 206 21:52:48 -362.357069 26.5593 BFGS: 207 21:52:49 -363.321192 26.2644 BFGS: 208 21:52:49 -364.277910 25.9827 BFGS: 209 21:52:49 -365.212870 26.7000 BFGS: 210 21:52:50 -366.129316 27.9662 BFGS: 211 21:52:51 -366.992948 30.5803 BFGS: 212 21:52:51 -367.836133 31.2781 BFGS: 213 21:52:52 -368.627768 32.2233 BFGS: 214 21:52:53 -369.405991 32.4457 BFGS: 215 21:52:54 -370.148328 31.9161 BFGS: 216 21:52:55 -370.880923 31.5923 BFGS: 217 21:52:56 -371.600545 30.2780 BFGS: 218 21:52:57 -372.308812 29.3045 BFGS: 219 21:52:58 -373.013462 29.2603 BFGS: 220 21:52:59 -373.707097 29.0371 BFGS: 221 21:53:00 -374.397727 28.6311 BFGS: 222 21:53:01 -375.081757 28.0818 BFGS: 223 21:53:02 -375.760218 27.3489 BFGS: 224 21:53:02 -376.437981 26.5443 BFGS: 225 21:53:03 -377.107722 25.5252 BFGS: 226 21:53:03 -377.781823 24.5423 BFGS: 227 21:53:03 -378.445331 23.2849 BFGS: 228 21:53:05 -379.115301 22.1727 BFGS: 229 21:53:05 -379.775503 20.7667 BFGS: 230 21:53:06 -380.437467 19.8291 BFGS: 231 21:53:06 -381.095608 19.1134 BFGS: 232 21:53:06 -381.745968 18.6878 BFGS: 233 21:53:06 -382.398523 18.8450 BFGS: 234 21:53:07 -383.032376 19.0243 BFGS: 235 21:53:07 -383.671876 19.2048 BFGS: 236 21:53:08 -384.290864 19.8599 BFGS: 237 21:53:08 -384.911421 20.5006 BFGS: 238 21:53:09 -385.516791 21.0684 BFGS: 239 21:53:09 -386.119821 21.5532 BFGS: 240 21:53:10 -386.715032 22.4660 BFGS: 241 21:53:11 -387.312727 23.4960 BFGS: 242 21:53:11 -387.918533 24.4236 BFGS: 243 21:53:12 -388.551829 25.6757 BFGS: 244 21:53:13 -389.232191 26.4713 BFGS: 245 21:53:14 -389.935886 27.8088 BFGS: 246 21:53:14 -390.634063 27.9993 BFGS: 247 21:53:15 -391.344858 28.9026 BFGS: 248 21:53:16 -392.058278 28.3384 BFGS: 249 21:53:16 -392.784754 28.4210 BFGS: 250 21:53:17 -393.512214 26.9316 BFGS: 251 21:53:17 -394.248480 25.9458 BFGS: 252 21:53:18 -394.986078 25.1527 BFGS: 253 21:53:18 -395.736701 25.3008 BFGS: 254 21:53:19 -396.508536 25.0621 BFGS: 255 21:53:20 -397.309920 23.8538 BFGS: 256 21:53:22 -398.166126 22.8907 BFGS: 257 21:53:22 -399.058144 20.8415 BFGS: 258 21:53:23 -399.961435 19.6080 BFGS: 259 21:53:23 -400.869034 19.7293 BFGS: 260 21:53:23 -401.779601 19.8123 BFGS: 261 21:53:24 -402.678967 19.8064 BFGS: 262 21:53:26 -403.573355 19.8289 BFGS: 263 21:53:27 -404.456751 19.7657 BFGS: 264 21:53:28 -405.335720 19.7677 BFGS: 265 21:53:28 -406.207872 19.6976 BFGS: 266 21:53:29 -407.077835 19.6849 BFGS: 267 21:53:30 -407.946253 19.6154 BFGS: 268 21:53:30 -408.814217 20.3842 BFGS: 269 21:53:32 -409.681527 21.3144 BFGS: 270 21:53:32 -410.548108 22.3294 BFGS: 271 21:53:34 -411.412939 23.3323 BFGS: 272 21:53:34 -412.277353 24.3920 BFGS: 273 21:53:36 -413.136638 25.4090 BFGS: 274 21:53:37 -413.995748 26.4651 BFGS: 275 21:53:38 -414.845277 27.3965 BFGS: 276 21:53:39 -415.696771 28.3893 BFGS: 277 21:53:40 -416.529308 29.1326 BFGS: 278 21:53:40 -417.362062 29.9409 BFGS: 279 21:53:41 -418.172017 30.4434 BFGS: 280 21:53:43 -418.978072 30.9290 BFGS: 281 21:53:44 -419.764316 31.1251 BFGS: 282 21:53:45 -420.542187 31.2183 BFGS: 283 21:53:46 -421.304179 31.0557 BFGS: 284 21:53:47 -422.057874 30.7672 BFGS: 285 21:53:49 -422.798523 30.2558 BFGS: 286 21:53:50 -423.535097 29.6214 BFGS: 287 21:53:50 -424.262225 28.7863 BFGS: 288 21:53:50 -424.989802 27.8393 BFGS: 289 21:53:51 -425.710547 26.7120 BFGS: 290 21:53:52 -426.437035 25.4749 BFGS: 291 21:53:52 -427.162072 24.0889 BFGS: 292 21:53:53 -427.898077 22.8913 BFGS: 293 21:53:55 -428.646750 22.4394 BFGS: 294 21:53:55 -429.413723 22.2920 BFGS: 295 21:53:57 -430.206411 22.3144 BFGS: 296 21:53:58 -431.020591 22.4814 BFGS: 297 21:53:58 -431.863916 22.4473 BFGS: 298 21:53:58 -432.714871 22.3299 BFGS: 299 21:53:59 -433.588107 22.1594 BFGS: 300 21:54:00 -434.443202 22.0609 BFGS: 301 21:54:01 -435.306405 21.9992 BFGS: 302 21:54:02 -436.124920 22.3570 BFGS: 303 21:54:02 -436.933922 22.2571 BFGS: 304 21:54:02 -437.684580 22.5077 BFGS: 305 21:54:03 -438.408824 22.4827 BFGS: 306 21:54:03 -439.079729 22.6149 BFGS: 307 21:54:04 -439.721299 22.5910 BFGS: 308 21:54:05 -440.326072 22.4594 BFGS: 309 21:54:06 -440.910160 22.1418 BFGS: 310 21:54:07 -441.478067 21.3494 BFGS: 311 21:54:08 -442.039442 20.2432 BFGS: 312 21:54:09 -442.611072 19.5390 BFGS: 313 21:54:10 -443.201619 19.0475 BFGS: 314 21:54:11 -443.844765 17.7310 BFGS: 315 21:54:12 -444.557790 15.9586 BFGS: 316 21:54:14 -445.337791 13.9566 BFGS: 317 21:54:15 -446.137333 14.5283 BFGS: 318 21:54:16 -446.904311 15.1202 BFGS: 319 21:54:17 -447.711449 15.8098 BFGS: 320 21:54:18 -448.453330 16.4094 BFGS: 321 21:54:19 -449.241406 17.3701 BFGS: 322 21:54:20 -449.983330 17.9806 BFGS: 323 21:54:21 -450.751071 19.3409 BFGS: 324 21:54:22 -451.486405 19.8124 BFGS: 325 21:54:24 -452.237766 21.5366 BFGS: 326 21:54:25 -452.983647 22.0092 BFGS: 327 21:54:26 -453.751166 23.5222 BFGS: 328 21:54:27 -454.543878 24.4113 BFGS: 329 21:54:28 -455.633827 26.0030 BFGS: 330 21:54:30 -457.555260 26.6276 BFGS: 331 21:54:32 -459.899807 27.1479 BFGS: 332 21:54:33 -461.348064 28.8496 BFGS: 333 21:54:34 -462.885166 27.1488 BFGS: 334 21:54:35 -464.784718 25.3011 BFGS: 335 21:54:36 -466.418256 24.8745 BFGS: 336 21:54:37 -468.062817 25.6287 BFGS: 337 21:54:37 -469.251459 22.4734 BFGS: 338 21:54:38 -470.452416 22.2819 BFGS: 339 21:54:39 -471.597937 22.2426 BFGS: 340 21:54:41 -472.679322 22.0969 BFGS: 341 21:54:42 -473.777336 22.0317 BFGS: 342 21:54:43 -474.882687 21.9547 BFGS: 343 21:54:44 -475.952960 21.8497 BFGS: 344 21:54:45 -478.305654 22.3981 BFGS: 345 21:54:46 -480.538510 22.7634 BFGS: 346 21:54:47 -482.048422 23.1262 BFGS: 347 21:54:49 -483.044832 22.9795 BFGS: 348 21:54:51 -484.039487 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2.7963 BFGS: 1706 22:34:46 -1312.372087 2.1655 BFGS: 1707 22:34:49 -1312.397882 1.9276 BFGS: 1708 22:34:54 -1312.408517 1.8610 BFGS: 1709 22:34:59 -1312.409422 1.8870 BFGS: 1710 22:35:01 -1312.409863 1.9249 BFGS: 1711 22:35:05 -1312.409921 1.9321 BFGS: 1712 22:35:09 -1312.409987 1.9391 BFGS: 1713 22:35:10 -1312.410054 1.9433 BFGS: 1714 22:35:15 -1312.410111 1.9461 BFGS: 1715 22:35:21 -1312.410289 1.9496 BFGS: 1716 22:35:26 -1312.410680 1.9555 BFGS: 1717 22:35:31 -1312.411682 1.9679 BFGS: 1718 22:35:35 -1312.414118 1.9895 BFGS: 1719 22:35:40 -1312.419618 2.0375 BFGS: 1720 22:35:45 -1312.426284 2.0643 BFGS: 1721 22:35:49 -1312.434040 2.0841 BFGS: 1722 22:35:52 -1312.442650 2.1474 BFGS: 1723 22:35:56 -1312.451836 2.2108 BFGS: 1724 22:36:00 -1312.461477 2.2502 BFGS: 1725 22:36:03 -1312.471430 2.2719 BFGS: 1726 22:36:07 -1312.481597 2.2777 BFGS: 1727 22:36:12 -1312.491862 2.2734 BFGS: 1728 22:36:18 -1312.502203 2.2610 BFGS: 1729 22:36:22 -1312.512518 2.2384 BFGS: 1730 22:36:27 -1312.522759 2.2094 BFGS: 1731 22:36:28 -1312.532875 2.1757 BFGS: 1732 22:36:29 -1312.542841 2.1773 BFGS: 1733 22:36:32 -1312.552568 2.1787 BFGS: 1734 22:36:35 -1312.562066 2.1790 BFGS: 1735 22:36:36 -1312.571290 2.1807 BFGS: 1736 22:36:39 -1312.580212 2.1822 BFGS: 1737 22:36:39 -1312.588812 2.1843 BFGS: 1738 22:36:40 -1312.597073 2.1868 BFGS: 1739 22:36:43 -1312.604981 2.1900 BFGS: 1740 22:36:45 -1312.612541 2.1946 BFGS: 1741 22:36:48 -1312.619719 2.1993 BFGS: 1742 22:36:54 -1312.626519 2.2035 BFGS: 1743 22:36:58 -1312.632927 2.2100 BFGS: 1744 22:37:03 -1312.638940 2.2171 BFGS: 1745 22:37:09 -1312.644557 2.2250 BFGS: 1746 22:37:10 -1312.649779 2.2338 BFGS: 1747 22:37:14 -1312.654624 2.2435 BFGS: 1748 22:37:15 -1312.659055 2.2544 BFGS: 1749 22:37:19 -1312.663110 2.2654 BFGS: 1750 22:37:22 -1312.666791 2.2771 BFGS: 1751 22:37:27 -1312.670109 2.2891 BFGS: 1752 22:37:30 -1312.673076 2.3016 BFGS: 1753 22:37:36 -1312.675707 2.3142 BFGS: 1754 22:37:41 -1312.678023 2.3271 BFGS: 1755 22:37:47 -1312.680044 2.3400 BFGS: 1756 22:37:51 -1312.681796 2.3528 BFGS: 1757 22:37:54 -1312.683305 2.3656 BFGS: 1758 22:37:56 -1312.684597 2.3783 BFGS: 1759 22:38:00 -1312.685694 2.3909 BFGS: 1760 22:38:05 -1312.686612 2.4033 BFGS: 1761 22:38:10 -1312.687370 2.4171 BFGS: 1762 22:38:12 -1312.687967 2.4311 BFGS: 1763 22:38:14 -1312.688411 2.4484 BFGS: 1764 22:38:17 -1312.688667 2.4640 BFGS: 1765 22:38:21 -1312.688777 2.4779 BFGS: 1766 22:38:22 -1312.688824 2.4863 BFGS: 1767 22:38:24 -1312.688845 2.4955 BFGS: 1768 22:38:26 -1312.688851 2.4975 BFGS: 1769 22:38:31 -1312.688871 2.5048 BFGS: 1770 22:38:35 -1312.688885 2.5063 BFGS: 1771 22:38:39 -1312.688941 2.5095 BFGS: 1772 22:38:40 -1312.689029 2.5077 BFGS: 1773 22:38:43 -1312.689232 2.5006 BFGS: 1774 22:38:44 -1312.689616 2.4831 BFGS: 1775 22:38:47 -1312.690421 2.4521 BFGS: 1776 22:38:49 -1312.692109 2.3990 BFGS: 1777 22:38:53 -1312.695887 2.3127 BFGS: 1778 22:38:56 -1312.704463 2.1608 BFGS: 1779 22:39:00 -1312.724569 2.1073 BFGS: 1780 22:39:02 -1312.742829 2.2808 BFGS: 1781 22:39:08 -1312.759298 2.3989 BFGS: 1782 22:39:10 -1312.775815 2.4375 BFGS: 1783 22:39:13 -1312.792436 2.4264 BFGS: 1784 22:39:16 -1312.809012 2.3789 BFGS: 1785 22:39:20 -1312.825346 2.3044 BFGS: 1786 22:39:22 -1312.841234 2.2097 BFGS: 1787 22:39:27 -1312.856282 2.1024 BFGS: 1788 22:39:32 -1312.870729 1.9820 BFGS: 1789 22:39:34 -1312.884319 1.8524 BFGS: 1790 22:39:38 -1312.896927 1.7235 BFGS: 1791 22:39:42 -1312.908430 1.5810 BFGS: 1792 22:39:47 -1312.918951 1.4390 BFGS: 1793 22:39:51 -1312.928207 1.2970 BFGS: 1794 22:39:53 -1312.936251 1.1586 BFGS: 1795 22:39:58 -1312.943013 1.0207 BFGS: 1796 22:40:01 -1312.948548 0.8886 BFGS: 1797 22:40:08 -1312.952620 0.8408 BFGS: 1798 22:40:13 -1312.955575 0.8251 BFGS: 1799 22:40:15 -1312.957168 0.8098 BFGS: 1800 22:40:16 -1312.957467 0.8024 BFGS: 1801 22:40:18 -1312.957503 0.8017 BFGS: 1802 22:40:19 -1312.958324 0.7905 BFGS: 1803 22:40:20 -1312.959789 0.7649 BFGS: 1804 22:40:22 -1312.962581 0.7669 BFGS: 1805 22:40:27 -1312.967290 0.8738 BFGS: 1806 22:40:32 -1312.972707 0.8416 BFGS: 1807 22:40:37 -1312.976256 0.6609 BFGS: 1808 22:40:42 -1312.977421 0.5569 BFGS: 1809 22:40:44 -1312.977597 0.5517 BFGS: 1810 22:40:47 -1312.977626 0.5469 BFGS: 1811 22:40:50 -1312.977639 0.5479 BFGS: 1812 22:40:55 -1312.977645 0.5506 BFGS: 1813 22:40:58 -1312.977648 0.5524 BFGS: 1814 22:41:02 -1312.977650 0.5552 BFGS: 1815 22:41:03 -1312.977650 0.5572 BFGS: 1816 22:41:06 -1312.977651 0.5589 BFGS: 1817 22:41:11 -1312.977651 0.5603 BFGS: 1818 22:41:13 -1312.977651 0.5606 BFGS: 1819 22:41:16 -1312.977651 0.5612 BFGS: 1820 22:41:19 -1312.977651 0.5612 BFGS: 1821 22:41:24 -1312.977651 0.5612 BFGS: 1822 22:41:30 -1312.977652 0.5610 BFGS: 1823 22:41:35 -1312.977652 0.5606 BFGS: 1824 22:41:39 -1312.977655 0.5597 BFGS: 1825 22:41:42 -1312.977660 0.5585 BFGS: 1826 22:41:45 -1312.977675 0.5564 BFGS: 1827 22:41:48 -1312.977713 0.5544 BFGS: 1828 22:41:51 -1312.977814 0.5529 BFGS: 1829 22:41:54 -1312.978074 0.5598 BFGS: 1830 22:41:55 -1312.978738 0.5866 BFGS: 1831 22:42:00 -1312.980371 0.6649 BFGS: 1832 22:42:05 -1312.984013 0.7923 BFGS: 1833 22:42:08 -1312.990483 0.8734 BFGS: 1834 22:42:10 -1312.997671 0.6679 BFGS: 1835 22:42:12 -1313.001291 0.2625 BFGS: 1836 22:42:18 -1313.001940 0.2538 BFGS: 1837 22:42:19 -1313.001989 0.2446 BFGS: 1838 22:42:22 -1313.002000 0.2409 BFGS: 1839 22:42:25 -1313.002016 0.2360 BFGS: 1840 22:42:27 -1313.002027 0.2346 BFGS: 1841 22:42:32 -1313.002078 0.2312 BFGS: 1842 22:42:35 -1313.002184 0.2291 BFGS: 1843 22:42:40 -1313.002465 0.2302 BFGS: 1844 22:42:43 -1313.003072 0.2467 BFGS: 1845 22:42:45 -1313.004183 0.2918 BFGS: 1846 22:42:48 -1313.005465 0.2731 BFGS: 1847 22:42:51 -1313.006177 0.1516 BFGS: 1848 22:42:56 -1313.006321 0.0894 BFGS: 1849 22:43:00 -1313.006331 0.0836 BFGS: 1850 22:43:03 -1313.006333 0.0823 BFGS: 1851 22:43:08 -1313.006334 0.0817 BFGS: 1852 22:43:12 -1313.006334 0.0820 BFGS: 1853 22:43:16 -1313.006335 0.0833 BFGS: 1854 22:43:22 -1313.006338 0.0850 BFGS: 1855 22:43:23 -1313.006345 0.0906 BFGS: 1856 22:43:23 -1313.006361 0.1110 BFGS: 1857 22:43:26 -1313.006400 0.1389 BFGS: 1858 22:43:30 -1313.006483 0.1630 BFGS: 1859 22:43:33 -1313.006615 0.1550 BFGS: 1860 22:43:37 -1313.006734 0.0919 BFGS: 1861 22:43:42 -1313.006779 0.0245 BFGS: 1862 22:43:44 -1313.006785 0.0050 BFGS: 1863 22:43:48 -1313.006785 0.0037 BFGS: 1864 22:43:53 -1313.006785 0.0036 BFGS: 1865 22:43:56 -1313.006785 0.0036 BFGS: 1866 22:44:02 -1313.006785 0.0036 BFGS: 1867 22:44:05 -1313.006785 0.0036 BFGS: 1868 22:44:06 -1313.006785 0.0036 BFGS: 1869 22:44:08 -1313.006785 0.0036 BFGS: 1870 22:44:09 -1313.006785 0.0035 BFGS: 1871 22:44:10 -1313.006785 0.0035 BFGS: 1872 22:44:14 -1313.006785 0.0035 BFGS: 1873 22:44:18 -1313.006785 0.0035 BFGS: 1874 22:44:23 -1313.006785 0.0039 BFGS: 1875 22:44:23 -1313.006785 0.0044 BFGS: 1876 22:44:24 -1313.006785 0.0051 BFGS: 1877 22:44:30 -1313.006786 0.0059 BFGS: 1878 22:44:32 -1313.006786 0.0051 BFGS: 1879 22:44:34 -1313.006787 0.0025 BFGS: 1880 22:44:38 -1313.006787 0.0005 BFGS: 1881 22:44:40 -1313.006787 0.0000 BFGS: 1882 22:44:43 -1313.006787 0.0000 BFGS: 1883 22:44:47 -1313.006787 0.0000 BFGS: 1884 22:44:53 -1313.006787 0.0000 BFGS: 1885 22:44:57 -1313.006787 0.0000 BFGS: 1886 22:44:59 -1313.006787 0.0000 BFGS: 1887 22:45:03 -1313.006787 0.0000 Minimization converged after 1887 steps. Maximum force component: 1.2041340240664597e-08 eV/Angstrom Maximum stress component: 1.1013961608727732e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.08315446e-01 8.53283441e-01 9.66041151e-01] [8.91684554e-01 3.53283441e-01 3.39588493e-02] [1.31206892e-02 1.21532367e-02 8.81404212e-01] [9.86879311e-01 5.12153237e-01 1.18595788e-01] [4.51531699e-04 6.60226369e-01 9.81560451e-01] [9.99548468e-01 1.60226369e-01 1.84395489e-02] [3.56867809e-02 2.88247375e-01 3.62192874e-01] [9.64313219e-01 7.88247375e-01 6.37807126e-01] [3.55718627e-02 8.12456073e-01 3.22566113e-01] [9.64428137e-01 3.12456073e-01 6.77433887e-01] [3.67266068e-01 8.76044500e-01 4.71288661e-01] [6.32733932e-01 3.76044500e-01 5.28711339e-01] [3.46592948e-01 4.22977429e-01 4.21232641e-01] [6.53407052e-01 9.22977429e-01 5.78767359e-01] [5.74603819e-01 9.17819220e-01 8.99332744e-01] [4.25396181e-01 4.17819220e-01 1.00667256e-01] [6.97093011e-01 9.21693999e-01 6.81507427e-01] [3.02906989e-01 4.21693999e-01 3.18492573e-01] [9.97458510e-01 1.37243087e-01 5.19670366e-01] [2.54149036e-03 6.37243087e-01 4.80329634e-01] [1.00527979e-01 4.44729589e-01 4.75669298e-01] [8.99472021e-01 9.44729589e-01 5.24330702e-01] [1.63176619e-02 4.90578829e-01 8.35017546e-01] [9.83682338e-01 9.90578829e-01 1.64982454e-01] [2.27983375e-01 3.74313683e-01 7.25310450e-01] [7.72016625e-01 8.74313683e-01 2.74689550e-01] [2.43258665e-01 9.20675497e-01 2.24330367e-01] [7.56741335e-01 4.20675497e-01 7.75669633e-01] [5.03610744e-01 4.16022869e-01 8.33904439e-01] [4.96389256e-01 9.16022869e-01 1.66095561e-01] [5.57493499e-01 3.85457361e-01 3.31991632e-01] [4.42506501e-01 8.85457361e-01 6.68008368e-01] [8.44904030e-01 4.25953433e-01 4.29943292e-01] [1.55095970e-01 9.25953433e-01 5.70056708e-01] [1.78476861e-01 3.77163426e-01 5.06074198e-02] [8.21523139e-01 8.77163426e-01 9.49392580e-01]] cellpar = Cell([[4.572937166130333, 3.3044253615333854e-16, 3.7953405449584836], [4.0504546184266834e-17, 1.235827749918373, 2.6917321982069942e-18], [0.9983051250567574, -3.35714436681879e-17, 4.540655021891938]]) forces = [[-3.69700095e-09 -1.21043752e-09 2.09473507e-09] [ 3.69700095e-09 -1.21043752e-09 -2.09473507e-09] [ 5.33863854e-09 1.43826340e-09 3.66665175e-09] [-5.33863854e-09 1.43826340e-09 -3.66665175e-09] [-1.45048672e-09 -4.64959056e-10 -3.69518130e-10] [ 1.45048672e-09 -4.64959056e-10 3.69518130e-10] [ 2.78113965e-10 -1.20413402e-08 -1.16369186e-08] [-2.78113965e-10 -1.20413402e-08 1.16369186e-08] [-1.30341860e-09 5.96566297e-10 -2.86459759e-09] [ 1.30341860e-09 5.96566297e-10 2.86459759e-09] [ 4.03172652e-09 3.09099867e-09 -3.74566381e-10] [-4.03172652e-09 3.09099867e-09 3.74566381e-10] [-1.90653119e-09 -1.46402338e-09 6.74814313e-09] [ 1.90653119e-09 -1.46402338e-09 -6.74814313e-09] [ 2.07816851e-09 2.15178922e-09 -2.48781197e-09] [-2.07816851e-09 2.15178922e-09 2.48781197e-09] [-6.01042588e-09 -2.70518925e-09 2.20805349e-09] [ 6.01042588e-09 -2.70518925e-09 -2.20805349e-09] [ 2.23743132e-09 7.16716738e-09 -7.84053981e-09] [-2.23743132e-09 7.16716738e-09 7.84053981e-09] [-2.20469275e-09 -1.73134531e-09 -2.14259181e-09] [ 2.20469275e-09 -1.73134531e-09 2.14259181e-09] [-5.05002163e-09 3.12435684e-09 -3.28182462e-09] [ 5.05002163e-09 3.12435684e-09 3.28182462e-09] [ 4.60991938e-09 -3.55852407e-09 -2.69654329e-09] [-4.60991938e-09 -3.55852407e-09 2.69654329e-09] [-6.02892408e-10 5.08783835e-09 3.10124054e-09] [ 6.02892408e-10 5.08783835e-09 -3.10124054e-09] [ 6.04460404e-09 2.84275227e-09 -7.30411064e-09] [-6.04460404e-09 2.84275227e-09 7.30411064e-09] [ 4.39515866e-09 -3.10217835e-09 5.22782165e-12] [-4.39515866e-09 -3.10217835e-09 -5.22782165e-12] [ 1.15286921e-08 3.49291959e-09 2.04565675e-09] [-1.15286921e-08 3.49291959e-09 -2.04565675e-09] [ 4.28251441e-09 -2.71466440e-09 8.44921422e-09] [-4.28251441e-09 -2.71466440e-09 -8.44921422e-09]] stress = [ 1.10139616e-09 -8.05807869e-10 9.80037896e-10 6.15077615e-25 -1.71431264e-10 -1.44759364e-25] energy per atom = -36.472410741340674 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0