element(s): ['H', 'O'] AFLOW prototype label: AB_tP16_92_b_b Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.3303', '3.4415518', '0.87168765', '0.41875442', '0.0064889194', '0.16347125', '0.096676489', '0.28529579'] Parameter values for parameter set 1: ['4.1409', '1.8812335', '0.92909713', '0.29905445', '0.12597662', '0.05296338', '0.18333488', '0.21882133'] Parameter values for parameter set 2: ['3.326', '3.4024053', '0.8100756', '0.35315499', '0.0064663943', '0.22091196', '0.035440868', '0.28718425'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.87168765 0.41875442 0.00648892] [0.16347125 0.09667649 0.28529579]] spacegroup = 92 cell = [[3.3303, 0, 0], [0, 3.3303, 0], [0, 0, 11.4614]] ========================================= Step Time Energy fmax BFGS: 0 11:04:43 -59.630722 12.448555 BFGS: 1 11:04:43 -62.913832 17.021967 BFGS: 2 11:04:43 -65.315850 7.142202 BFGS: 3 11:04:43 -65.653497 4.532512 BFGS: 4 11:04:43 -66.060672 1.650711 BFGS: 5 11:04:43 -66.235098 1.187316 BFGS: 6 11:04:43 -66.481310 2.192585 BFGS: 7 11:04:43 -66.742263 2.972861 BFGS: 8 11:04:43 -67.052431 3.292904 BFGS: 9 11:04:44 -67.431046 3.150476 BFGS: 10 11:04:44 -67.870880 2.576401 BFGS: 11 11:04:44 -68.331989 1.803893 BFGS: 12 11:04:44 -68.753496 1.971952 BFGS: 13 11:04:44 -69.111399 2.005846 BFGS: 14 11:04:44 -69.546541 2.380295 BFGS: 15 11:04:44 -69.988960 2.948437 BFGS: 16 11:04:44 -70.354662 3.777072 BFGS: 17 11:04:44 -70.809875 3.050003 BFGS: 18 11:04:44 -71.205894 2.929110 BFGS: 19 11:04:44 -71.606190 2.877205 BFGS: 20 11:04:44 -72.022534 2.933642 BFGS: 21 11:04:44 -72.453576 3.050662 BFGS: 22 11:04:44 -72.894941 3.195563 BFGS: 23 11:04:44 -73.344590 3.349560 BFGS: 24 11:04:44 -73.802226 3.504148 BFGS: 25 11:04:44 -74.269400 3.661853 BFGS: 26 11:04:45 -74.748605 3.825069 BFGS: 27 11:04:45 -75.238933 3.982002 BFGS: 28 11:04:45 -75.740525 4.134888 BFGS: 29 11:04:45 -76.255713 4.295648 BFGS: 30 11:04:45 -76.785172 4.450099 BFGS: 31 11:04:45 -77.329879 4.608426 BFGS: 32 11:04:45 -77.890779 4.769898 BFGS: 33 11:04:45 -78.469446 4.940249 BFGS: 34 11:04:45 -79.067185 5.110652 BFGS: 35 11:04:45 -79.684520 5.283699 BFGS: 36 11:04:45 -80.323119 5.461727 BFGS: 37 11:04:46 -80.984873 5.647975 BFGS: 38 11:04:46 -81.671706 5.843493 BFGS: 39 11:04:46 -82.384061 6.034990 BFGS: 40 11:04:46 -83.124394 6.237652 BFGS: 41 11:04:46 -83.893628 6.446061 BFGS: 42 11:04:46 -84.693745 6.661687 BFGS: 43 11:04:46 -85.526756 6.887580 BFGS: 44 11:04:46 -86.395316 7.121404 BFGS: 45 11:04:46 -87.299472 7.357856 BFGS: 46 11:04:46 -88.241518 7.601220 BFGS: 47 11:04:46 -89.222937 7.850257 BFGS: 48 11:04:47 -90.245729 8.118088 BFGS: 49 11:04:47 -91.311489 8.377845 BFGS: 50 11:04:47 -92.419438 8.636574 BFGS: 51 11:04:47 -93.569845 8.894091 BFGS: 52 11:04:47 -94.761825 9.146689 BFGS: 53 11:04:47 -95.993850 9.398413 BFGS: 54 11:04:47 -97.262694 9.624482 BFGS: 55 11:04:47 -98.563875 9.832241 BFGS: 56 11:04:47 -99.890894 10.015209 BFGS: 57 11:04:47 -101.237292 10.165510 BFGS: 58 11:04:47 -102.593305 10.268735 BFGS: 59 11:04:47 -103.946117 10.310287 BFGS: 60 11:04:47 -105.284976 10.290995 BFGS: 61 11:04:48 -106.600180 10.205732 BFGS: 62 11:04:48 -107.881424 10.048465 BFGS: 63 11:04:48 -109.118427 9.814199 BFGS: 64 11:04:48 -110.301247 9.499192 BFGS: 65 11:04:48 -111.420528 9.106863 BFGS: 66 11:04:48 -112.468695 8.623275 BFGS: 67 11:04:48 -113.437004 8.057707 BFGS: 68 11:04:48 -114.318701 7.419110 BFGS: 69 11:04:48 -115.109206 6.694538 BFGS: 70 11:04:48 -115.804533 5.901727 BFGS: 71 11:04:48 -116.406061 5.053378 BFGS: 72 11:04:48 -116.923773 4.196205 BFGS: 73 11:04:48 -117.379020 3.351015 BFGS: 74 11:04:48 -117.810368 2.613286 BFGS: 75 11:04:48 -118.259406 2.573136 BFGS: 76 11:04:48 -118.711734 3.423845 BFGS: 77 11:04:48 -119.179060 4.105191 BFGS: 78 11:04:49 -119.672416 4.817707 BFGS: 79 11:04:49 -120.200528 5.407403 BFGS: 80 11:04:49 -120.772876 5.977065 BFGS: 81 11:04:49 -121.394278 6.462704 BFGS: 82 11:04:49 -122.068453 6.913062 BFGS: 83 11:04:49 -122.797335 7.277827 BFGS: 84 11:04:49 -123.583034 7.583885 BFGS: 85 11:04:49 -124.425303 7.819411 BFGS: 86 11:04:49 -125.322050 8.000617 BFGS: 87 11:04:49 -126.271466 8.120450 BFGS: 88 11:04:49 -127.271940 8.184556 BFGS: 89 11:04:49 -128.322524 8.198344 BFGS: 90 11:04:49 -129.423634 8.169274 BFGS: 91 11:04:49 -130.578657 8.112923 BFGS: 92 11:04:49 -131.793812 8.033772 BFGS: 93 11:04:49 -133.078672 7.958087 BFGS: 94 11:04:49 -134.448447 7.907523 BFGS: 95 11:04:50 -135.931478 7.929190 BFGS: 96 11:04:50 -137.570751 8.104663 BFGS: 97 11:04:50 -139.424537 8.875354 BFGS: 98 11:04:50 -141.554526 9.722378 BFGS: 99 11:04:50 -144.007456 10.652119 BFGS: 100 11:04:50 -146.844146 11.692340 BFGS: 101 11:04:50 -150.125969 12.857591 BFGS: 102 11:04:50 -153.955400 14.150778 BFGS: 103 11:04:50 -158.435888 15.544919 BFGS: 104 11:04:50 -163.791232 17.428141 BFGS: 105 11:04:50 -170.398497 17.957435 BFGS: 106 11:04:50 -173.736733 17.922780 BFGS: 107 11:04:51 -175.838365 18.414919 BFGS: 108 11:04:51 -177.882142 19.169219 BFGS: 109 11:04:51 -179.914156 20.024516 BFGS: 110 11:04:51 -181.901941 21.112378 BFGS: 111 11:04:51 -184.155662 21.942452 BFGS: 112 11:04:51 -186.362859 22.931244 BFGS: 113 11:04:51 -188.595953 23.955132 BFGS: 114 11:04:51 -190.876767 24.916393 BFGS: 115 11:04:51 -193.234154 25.792999 BFGS: 116 11:04:51 -195.675188 26.634254 BFGS: 117 11:04:51 -198.213607 27.414123 BFGS: 118 11:04:51 -200.847085 28.124294 BFGS: 119 11:04:51 -203.581508 28.759636 BFGS: 120 11:04:52 -206.411324 29.312146 BFGS: 121 11:04:52 -209.327796 29.757366 BFGS: 122 11:04:52 -212.392280 30.142849 BFGS: 123 11:04:52 -215.525042 30.406726 BFGS: 124 11:04:52 -218.544500 30.449336 BFGS: 125 11:04:53 -221.276578 30.526734 BFGS: 126 11:04:53 -223.400983 30.448460 BFGS: 127 11:04:53 -225.462684 30.575028 BFGS: 128 11:04:53 -227.131790 30.544035 BFGS: 129 11:04:53 -228.744482 30.680706 BFGS: 130 11:04:54 -230.149632 30.719221 BFGS: 131 11:04:54 -231.469251 30.817535 BFGS: 132 11:04:54 -232.670851 30.863275 BFGS: 133 11:04:54 -233.795615 30.920383 BFGS: 134 11:04:54 -234.837736 30.940066 BFGS: 135 11:04:54 -235.816478 30.954409 BFGS: 136 11:04:55 -236.733158 30.939883 BFGS: 137 11:04:55 -237.599289 30.924749 BFGS: 138 11:04:55 -238.418289 30.882882 BFGS: 139 11:04:55 -239.196770 30.825076 BFGS: 140 11:04:55 -239.940127 30.757405 BFGS: 141 11:04:55 -240.652485 30.679201 BFGS: 142 11:04:55 -241.338405 30.599501 BFGS: 143 11:04:55 -242.000245 30.506120 BFGS: 144 11:04:55 -242.643597 30.417926 BFGS: 145 11:04:56 -243.269589 30.327617 BFGS: 146 11:04:56 -243.882355 30.234521 BFGS: 147 11:04:56 -244.483169 30.148152 BFGS: 148 11:04:56 -245.074651 30.060986 BFGS: 149 11:04:56 -245.657706 29.965651 BFGS: 150 11:04:56 -246.235479 29.881863 BFGS: 151 11:04:56 -246.807498 29.791290 BFGS: 152 11:04:56 -247.376535 29.711700 BFGS: 153 11:04:56 -247.942113 29.626181 BFGS: 154 11:04:56 -248.506704 29.557438 BFGS: 155 11:04:56 -249.069149 29.476138 BFGS: 156 11:04:56 -249.630626 29.446167 BFGS: 157 11:04:57 -250.194397 29.361453 BFGS: 158 11:04:57 -250.762671 29.338681 BFGS: 159 11:04:57 -251.331776 29.246992 BFGS: 160 11:04:57 -251.916502 29.330823 BFGS: 161 11:04:57 -252.515249 29.823848 BFGS: 162 11:04:57 -253.121614 29.750444 BFGS: 163 11:04:57 -253.738694 29.726771 BFGS: 164 11:04:57 -254.368709 29.696312 BFGS: 165 11:04:57 -255.010941 29.677644 BFGS: 166 11:04:57 -255.667210 29.663777 BFGS: 167 11:04:57 -256.340152 29.654888 BFGS: 168 11:04:58 -257.028760 29.636195 BFGS: 169 11:04:58 -257.733363 29.624451 BFGS: 170 11:04:58 -258.456369 29.621545 BFGS: 171 11:04:58 -259.198074 29.616199 BFGS: 172 11:04:58 -259.958442 29.604189 BFGS: 173 11:04:58 -260.737186 29.593112 BFGS: 174 11:04:58 -261.535180 29.582643 BFGS: 175 11:04:58 -262.353123 29.572456 BFGS: 176 11:04:58 -263.191663 29.562273 BFGS: 177 11:04:58 -264.051422 29.551827 BFGS: 178 11:04:58 -264.933004 29.540858 BFGS: 179 11:04:59 -265.837020 29.530948 BFGS: 180 11:04:59 -266.765092 29.528916 BFGS: 181 11:04:59 -267.718818 29.515605 BFGS: 182 11:04:59 -268.696897 29.495093 BFGS: 183 11:04:59 -269.699425 29.477899 BFGS: 184 11:04:59 -270.727200 29.457891 BFGS: 185 11:04:59 -271.780773 29.435535 BFGS: 186 11:04:59 -272.860732 29.422353 BFGS: 187 11:04:59 -273.968416 29.393230 BFGS: 188 11:04:59 -275.104078 29.375599 BFGS: 189 11:05:00 -276.269165 29.338549 BFGS: 190 11:05:00 -277.463293 29.302489 BFGS: 191 11:05:00 -278.687920 29.252480 BFGS: 192 11:05:00 -279.942004 29.211990 BFGS: 193 11:05:00 -281.226793 29.155157 BFGS: 194 11:05:00 -282.541904 29.105823 BFGS: 195 11:05:00 -283.888573 29.041766 BFGS: 196 11:05:00 -285.267008 28.971522 BFGS: 197 11:05:00 -286.678121 28.893188 BFGS: 198 11:05:00 -288.121636 28.810216 BFGS: 199 11:05:01 -289.598854 28.722359 BFGS: 200 11:05:01 -291.110482 28.628509 BFGS: 201 11:05:01 -292.658363 28.515110 BFGS: 202 11:05:01 -294.241272 28.393568 BFGS: 203 11:05:01 -295.858909 28.255785 BFGS: 204 11:05:01 -297.510772 28.112017 BFGS: 205 11:05:01 -299.197773 27.951431 BFGS: 206 11:05:01 -300.919157 27.778046 BFGS: 207 11:05:01 -302.675658 27.593280 BFGS: 208 11:05:01 -304.469263 27.400577 BFGS: 209 11:05:02 -306.298246 27.185062 BFGS: 210 11:05:02 -308.162255 26.955822 BFGS: 211 11:05:02 -310.062119 26.715353 BFGS: 212 11:05:02 -311.997669 26.451912 BFGS: 213 11:05:02 -313.969757 26.173203 BFGS: 214 11:05:02 -315.977370 25.895482 BFGS: 215 11:05:02 -318.023522 26.160069 BFGS: 216 11:05:02 -320.106953 26.674097 BFGS: 217 11:05:02 -322.225507 27.210169 BFGS: 218 11:05:03 -324.381135 27.748424 BFGS: 219 11:05:03 -326.573735 28.289358 BFGS: 220 11:05:03 -328.802474 28.847646 BFGS: 221 11:05:03 -331.070745 29.461552 BFGS: 222 11:05:03 -333.379146 30.050531 BFGS: 223 11:05:03 -335.725373 30.636385 BFGS: 224 11:05:03 -338.111135 31.240601 BFGS: 225 11:05:03 -340.536107 31.849482 BFGS: 226 11:05:03 -343.002569 32.485222 BFGS: 227 11:05:04 -345.510429 33.123926 BFGS: 228 11:05:04 -348.059514 33.771351 BFGS: 229 11:05:04 -350.651255 34.438293 BFGS: 230 11:05:04 -353.288421 35.136344 BFGS: 231 11:05:04 -355.969533 35.835579 BFGS: 232 11:05:04 -358.696230 36.577463 BFGS: 233 11:05:05 -361.470741 37.320534 BFGS: 234 11:05:05 -364.288294 38.070519 BFGS: 235 11:05:05 -367.149087 38.863868 BFGS: 236 11:05:05 -370.051198 39.653710 BFGS: 237 11:05:05 -372.990850 40.482589 BFGS: 238 11:05:05 -375.962136 41.307723 BFGS: 239 11:05:05 -378.967779 42.211003 BFGS: 240 11:05:06 -381.987441 43.063113 BFGS: 241 11:05:06 -385.010905 43.929852 BFGS: 242 11:05:06 -388.023856 44.809127 BFGS: 243 11:05:06 -391.013493 45.790673 BFGS: 244 11:05:06 -393.957754 46.680374 BFGS: 245 11:05:06 -396.836457 47.565902 BFGS: 246 11:05:06 -399.628250 48.405942 BFGS: 247 11:05:07 -402.306635 49.227956 BFGS: 248 11:05:07 -404.849164 49.994881 BFGS: 249 11:05:07 -407.238532 50.684433 BFGS: 250 11:05:07 -409.460165 51.252469 BFGS: 251 11:05:07 -411.510152 51.680348 BFGS: 252 11:05:07 -413.413976 51.958129 BFGS: 253 11:05:08 -415.243417 51.884669 BFGS: 254 11:05:08 -417.110307 51.114517 BFGS: 255 11:05:08 -419.049486 52.163740 BFGS: 256 11:05:08 -420.790986 57.076219 BFGS: 257 11:05:09 -423.094222 56.682776 BFGS: 258 11:05:09 -426.561371 48.762733 BFGS: 259 11:05:09 -429.070261 38.920536 BFGS: 260 11:05:09 -430.428852 28.859327 BFGS: 261 11:05:09 -431.195944 26.918900 BFGS: 262 11:05:10 -431.450461 25.656555 BFGS: 263 11:05:10 -431.590988 27.235566 BFGS: 264 11:05:10 -431.781650 29.665917 BFGS: 265 11:05:10 -432.003786 31.207606 BFGS: 266 11:05:10 -432.393982 33.384012 BFGS: 267 11:05:10 -432.808208 35.565712 BFGS: 268 11:05:10 -433.228224 37.926273 BFGS: 269 11:05:11 -433.646678 40.288192 BFGS: 270 11:05:11 -434.071472 42.637909 BFGS: 271 11:05:11 -434.526797 44.904324 BFGS: 272 11:05:11 -435.031136 47.021685 BFGS: 273 11:05:11 -435.623873 48.990055 BFGS: 274 11:05:11 -436.346296 50.751969 BFGS: 275 11:05:12 -437.220496 52.263486 BFGS: 276 11:05:12 -438.237987 53.484978 BFGS: 277 11:05:12 -439.398200 54.381778 BFGS: 278 11:05:12 -440.717573 55.005908 BFGS: 279 11:05:12 -442.176166 55.362679 BFGS: 280 11:05:12 -443.759122 55.462024 BFGS: 281 11:05:13 -445.464409 55.211682 BFGS: 282 11:05:13 -447.256585 54.740311 BFGS: 283 11:05:13 -449.088861 53.957305 BFGS: 284 11:05:13 -451.092963 52.852783 BFGS: 285 11:05:13 -453.406040 51.249213 BFGS: 286 11:05:13 -456.091285 49.138102 BFGS: 287 11:05:14 -459.189559 46.600735 BFGS: 288 11:05:14 -462.770005 43.610963 BFGS: 289 11:05:14 -466.866238 40.133286 BFGS: 290 11:05:14 -471.494128 36.223465 BFGS: 291 11:05:14 -476.611647 31.909525 BFGS: 292 11:05:14 -482.096589 27.145698 BFGS: 293 11:05:15 -487.617434 21.825680 BFGS: 294 11:05:15 -492.538657 15.429335 BFGS: 295 11:05:15 -495.918829 7.387273 BFGS: 296 11:05:15 -497.253930 6.251925 BFGS: 297 11:05:15 -497.635682 3.849470 BFGS: 298 11:05:16 -497.665097 3.769470 BFGS: 299 11:05:16 -497.684948 4.037179 BFGS: 300 11:05:16 -497.705866 4.749427 BFGS: 301 11:05:16 -497.714395 4.986460 BFGS: 302 11:05:16 -497.721406 4.856542 BFGS: 303 11:05:16 -497.725952 4.655113 BFGS: 304 11:05:17 -497.727736 4.512689 BFGS: 305 11:05:17 -497.728416 4.461282 BFGS: 306 11:05:17 -497.728712 4.436317 BFGS: 307 11:05:17 -497.728828 4.426485 BFGS: 308 11:05:17 -497.728873 4.420429 BFGS: 309 11:05:17 -497.728890 4.418037 BFGS: 310 11:05:18 -497.728897 4.415324 BFGS: 311 11:05:18 -497.728898 4.415137 BFGS: 312 11:05:18 -497.728922 4.412635 BFGS: 313 11:05:18 -497.728966 4.409931 BFGS: 314 11:05:18 -497.729099 4.404346 BFGS: 315 11:05:19 -497.729427 4.395166 BFGS: 316 11:05:19 -497.730307 4.377982 BFGS: 317 11:05:19 -497.732585 4.345510 BFGS: 318 11:05:19 -497.738534 4.280219 BFGS: 319 11:05:19 -497.753850 4.144059 BFGS: 320 11:05:19 -497.792482 4.243659 BFGS: 321 11:05:20 -497.884392 4.584462 BFGS: 322 11:05:20 -498.073955 4.720988 BFGS: 323 11:05:20 -498.358543 3.654707 BFGS: 324 11:05:20 -498.522837 1.462402 BFGS: 325 11:05:20 -498.555771 0.402446 BFGS: 326 11:05:20 -498.559522 0.128988 BFGS: 327 11:05:21 -498.559654 0.024378 BFGS: 328 11:05:21 -498.559658 0.002153 BFGS: 329 11:05:21 -498.559658 0.000308 BFGS: 330 11:05:21 -498.559658 0.000048 BFGS: 331 11:05:21 -498.559658 0.000002 BFGS: 332 11:05:22 -498.559658 0.000000 BFGS: 333 11:05:22 -498.559658 0.000000 BFGS: 334 11:05:22 -498.559658 0.000000 Minimization converged after 334 steps. Maximum force component: 3.022692738943474e-09 eV/Angstrom Maximum stress component: 5.975174371367737e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.02658212 0.11923244 0.94273309] [0.97341788 0.88076756 0.44273309] [0.38076756 0.52658212 0.19273309] [0.61923244 0.47341788 0.69273309] [0.47341788 0.61923244 0.30726691] [0.52658212 0.38076756 0.80726691] [0.11923244 0.02658212 0.05726691] [0.88076756 0.97341788 0.55726691] [0.97331186 0.46440128 0.31813768] [0.02668814 0.53559872 0.81813768] [0.03559872 0.47331186 0.56813768] [0.96440128 0.52668814 0.06813768] [0.52668814 0.96440128 0.93186232] [0.47331186 0.03559872 0.43186232] [0.46440128 0.97331186 0.68186232] [0.53559872 0.02668814 0.18186232]] cellpar = Cell([[1.7321561417246483, -2.0809321129958013e-35, 3.603041730650181e-36], [-5.760872729587232e-36, 1.7321561417246225, 1.7613707118678613e-16], [-2.7250277665048467e-36, 8.566356249137874e-16, 4.990030387348125]]) forces = [[-8.46725447e-10 1.07068025e-10 -1.96822439e-09] [ 8.46725447e-10 -1.07068025e-10 -1.96822439e-09] [-1.07068025e-10 -8.46725447e-10 -1.96822439e-09] [ 1.07068025e-10 8.46725447e-10 -1.96822439e-09] [ 8.46725447e-10 1.07068025e-10 1.96822439e-09] [-8.46725447e-10 -1.07068025e-10 1.96822439e-09] [ 1.07068025e-10 -8.46725447e-10 1.96822439e-09] [-1.07068025e-10 8.46725447e-10 1.96822439e-09] [-3.02269274e-09 -2.32175051e-09 -2.42537455e-09] [ 3.02269274e-09 2.32175051e-09 -2.42537455e-09] [ 2.32175051e-09 -3.02269274e-09 -2.42537455e-09] [-2.32175051e-09 3.02269274e-09 -2.42537455e-09] [ 3.02269274e-09 -2.32175051e-09 2.42537455e-09] [-3.02269274e-09 2.32175051e-09 2.42537455e-09] [-2.32175051e-09 -3.02269274e-09 2.42537455e-09] [ 2.32175051e-09 3.02269274e-09 2.42537455e-09]] stress = [-5.97517437e-10 -5.97517437e-10 -4.44634497e-10 1.48888815e-25 2.92051999e-30 -3.66660366e-46] energy per atom = -31.159978603560273 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.92909713 0.29905445 0.12597662] [0.05296338 0.18333488 0.21882133]] spacegroup = 92 cell = [[4.1409, 0, 0], [0, 4.1409, 0], [0, 0, 7.79]] ========================================= Step Time Energy fmax BFGS: 0 11:05:23 -59.584069 11.835999 BFGS: 1 11:05:23 -62.445447 17.775847 BFGS: 2 11:05:23 -64.737232 7.936474 BFGS: 3 11:05:23 -65.252830 4.771843 BFGS: 4 11:05:23 -65.774105 1.689191 BFGS: 5 11:05:23 -66.278617 2.866022 BFGS: 6 11:05:23 -66.870546 4.482983 BFGS: 7 11:05:23 -67.835475 2.640277 BFGS: 8 11:05:23 -68.561352 4.085180 BFGS: 9 11:05:24 -68.860509 10.999378 BFGS: 10 11:05:24 -69.869017 3.688870 BFGS: 11 11:05:24 -70.934276 3.613711 BFGS: 12 11:05:24 -71.972508 4.760922 BFGS: 13 11:05:24 -72.866856 6.555256 BFGS: 14 11:05:24 -73.652455 8.150168 BFGS: 15 11:05:24 -74.395365 9.441269 BFGS: 16 11:05:24 -75.160008 10.524312 BFGS: 17 11:05:24 -75.945634 11.522737 BFGS: 18 11:05:24 -76.745097 12.490398 BFGS: 19 11:05:24 -77.558704 13.444736 BFGS: 20 11:05:24 -78.386079 14.417251 BFGS: 21 11:05:24 -79.210328 15.372972 BFGS: 22 11:05:24 -80.025511 16.362883 BFGS: 23 11:05:24 -80.822497 17.353712 BFGS: 24 11:05:24 -81.594807 18.332321 BFGS: 25 11:05:24 -82.340147 19.277307 BFGS: 26 11:05:24 -83.061193 20.159944 BFGS: 27 11:05:24 -83.764301 20.936387 BFGS: 28 11:05:24 -84.456230 21.534813 BFGS: 29 11:05:24 -85.135414 21.845792 BFGS: 30 11:05:24 -85.780570 21.730910 BFGS: 31 11:05:24 -86.361532 21.170080 BFGS: 32 11:05:24 -86.879821 20.417613 BFGS: 33 11:05:24 -87.371600 19.731894 BFGS: 34 11:05:24 -87.860210 19.177319 BFGS: 35 11:05:24 -88.350923 18.715115 BFGS: 36 11:05:24 -88.843865 18.252095 BFGS: 37 11:05:24 -89.351971 17.808089 BFGS: 38 11:05:24 -89.891318 17.405821 BFGS: 39 11:05:24 -90.481494 17.067257 BFGS: 40 11:05:24 -91.144804 16.809175 BFGS: 41 11:05:24 -91.905305 16.640567 BFGS: 42 11:05:24 -92.788393 16.562677 BFGS: 43 11:05:25 -93.820482 16.570211 BFGS: 44 11:05:25 -95.027709 16.651850 BFGS: 45 11:05:25 -96.432980 16.789502 BFGS: 46 11:05:25 -98.051109 16.957132 BFGS: 47 11:05:25 -99.881319 17.120779 BFGS: 48 11:05:25 -101.894784 18.242500 BFGS: 49 11:05:25 -104.011724 19.252223 BFGS: 50 11:05:25 -106.054272 19.163817 BFGS: 51 11:05:25 -107.860674 17.708205 BFGS: 52 11:05:25 -109.396442 16.821801 BFGS: 53 11:05:25 -110.690167 16.575269 BFGS: 54 11:05:25 -111.811798 16.259500 BFGS: 55 11:05:25 -112.837384 15.803152 BFGS: 56 11:05:25 -113.798841 15.172329 BFGS: 57 11:05:25 -114.692419 14.328794 BFGS: 58 11:05:25 -115.511419 13.299048 BFGS: 59 11:05:25 -116.264786 12.228573 BFGS: 60 11:05:25 -116.979195 12.122794 BFGS: 61 11:05:25 -117.687666 12.031013 BFGS: 62 11:05:25 -118.413297 11.971171 BFGS: 63 11:05:25 -119.165820 11.955837 BFGS: 64 11:05:25 -119.945364 11.986357 BFGS: 65 11:05:25 -120.747363 12.058263 BFGS: 66 11:05:25 -121.565873 12.178233 BFGS: 67 11:05:25 -122.393098 12.312826 BFGS: 68 11:05:25 -123.225286 12.474291 BFGS: 69 11:05:25 -124.058606 12.664994 BFGS: 70 11:05:25 -124.884405 12.885345 BFGS: 71 11:05:26 -125.698736 13.092849 BFGS: 72 11:05:26 -126.500178 13.310953 BFGS: 73 11:05:26 -127.286465 13.533923 BFGS: 74 11:05:26 -128.055963 13.764607 BFGS: 75 11:05:26 -128.802465 13.995124 BFGS: 76 11:05:26 -129.527817 14.222752 BFGS: 77 11:05:26 -130.231097 14.448577 BFGS: 78 11:05:26 -130.912764 14.677444 BFGS: 79 11:05:26 -131.568586 14.894451 BFGS: 80 11:05:26 -132.204961 15.102088 BFGS: 81 11:05:26 -132.823943 15.310564 BFGS: 82 11:05:26 -133.425581 15.503846 BFGS: 83 11:05:26 -134.014275 15.682148 BFGS: 84 11:05:26 -134.591817 15.875751 BFGS: 85 11:05:26 -135.157326 16.047709 BFGS: 86 11:05:26 -135.717894 16.209422 BFGS: 87 11:05:26 -136.275276 16.371605 BFGS: 88 11:05:26 -136.827605 16.521864 BFGS: 89 11:05:26 -137.380376 16.663572 BFGS: 90 11:05:26 -137.934495 16.799414 BFGS: 91 11:05:26 -138.490687 16.929495 BFGS: 92 11:05:26 -139.049625 17.053818 BFGS: 93 11:05:26 -139.611960 17.172345 BFGS: 94 11:05:26 -140.178360 17.285006 BFGS: 95 11:05:27 -140.749525 17.391698 BFGS: 96 11:05:27 -141.327141 17.503139 BFGS: 97 11:05:27 -141.899881 17.598242 BFGS: 98 11:05:27 -142.482507 17.684643 BFGS: 99 11:05:27 -143.075866 17.774481 BFGS: 100 11:05:27 -143.675711 17.850502 BFGS: 101 11:05:27 -144.281784 17.918882 BFGS: 102 11:05:27 -144.901838 17.978433 BFGS: 103 11:05:27 -145.536867 18.048464 BFGS: 104 11:05:27 -146.178286 18.108487 BFGS: 105 11:05:27 -146.831156 18.145069 BFGS: 106 11:05:27 -147.502175 18.170723 BFGS: 107 11:05:27 -148.191893 18.186306 BFGS: 108 11:05:27 -148.900843 18.191100 BFGS: 109 11:05:27 -149.629559 18.183870 BFGS: 110 11:05:27 -150.378579 18.163114 BFGS: 111 11:05:27 -151.148424 18.127098 BFGS: 112 11:05:27 -151.939590 18.073838 BFGS: 113 11:05:27 -152.752537 18.001056 BFGS: 114 11:05:27 -153.587671 17.906131 BFGS: 115 11:05:27 -154.445338 17.786028 BFGS: 116 11:05:28 -155.325814 17.637222 BFGS: 117 11:05:28 -156.229310 17.455599 BFGS: 118 11:05:28 -157.155973 17.236322 BFGS: 119 11:05:28 -158.105919 16.973668 BFGS: 120 11:05:28 -159.079276 16.660794 BFGS: 121 11:05:28 -160.077517 16.327416 BFGS: 122 11:05:28 -161.084090 15.903691 BFGS: 123 11:05:28 -162.107889 15.390818 BFGS: 124 11:05:28 -163.159315 14.783448 BFGS: 125 11:05:28 -164.241338 14.061103 BFGS: 126 11:05:28 -165.360397 13.200614 BFGS: 127 11:05:28 -166.532768 12.154031 BFGS: 128 11:05:28 -167.777537 10.905690 BFGS: 129 11:05:28 -169.150309 10.529158 BFGS: 130 11:05:28 -170.779154 10.308373 BFGS: 131 11:05:28 -172.944524 12.015678 BFGS: 132 11:05:28 -175.128133 16.866523 BFGS: 133 11:05:28 -177.347863 21.718996 BFGS: 134 11:05:28 -179.555973 25.890775 BFGS: 135 11:05:28 -181.800640 28.819484 BFGS: 136 11:05:29 -183.907704 30.159155 BFGS: 137 11:05:29 -185.926119 30.451500 BFGS: 138 11:05:29 -187.880463 30.154645 BFGS: 139 11:05:29 -189.777371 29.545503 BFGS: 140 11:05:29 -191.619819 28.789291 BFGS: 141 11:05:29 -193.406825 27.987563 BFGS: 142 11:05:29 -195.137035 27.233683 BFGS: 143 11:05:29 -196.820720 26.543566 BFGS: 144 11:05:29 -198.462257 25.961172 BFGS: 145 11:05:29 -200.068000 25.489905 BFGS: 146 11:05:29 -201.647677 25.117280 BFGS: 147 11:05:29 -203.211397 24.846692 BFGS: 148 11:05:29 -204.767275 24.639426 BFGS: 149 11:05:29 -206.328606 24.595496 BFGS: 150 11:05:29 -207.933184 24.573235 BFGS: 151 11:05:29 -209.619669 24.497868 BFGS: 152 11:05:29 -211.413355 24.354854 BFGS: 153 11:05:30 -213.333638 24.131249 BFGS: 154 11:05:30 -215.402951 23.806048 BFGS: 155 11:05:30 -217.565339 23.397331 BFGS: 156 11:05:30 -219.653878 22.954917 BFGS: 157 11:05:30 -221.620135 22.515103 BFGS: 158 11:05:30 -223.493136 22.138697 BFGS: 159 11:05:30 -225.997703 22.081352 BFGS: 160 11:05:30 -228.354642 21.782991 BFGS: 161 11:05:30 -230.758997 21.642303 BFGS: 162 11:05:30 -233.188392 21.444600 BFGS: 163 11:05:30 -235.684896 21.280429 BFGS: 164 11:05:30 -238.239761 21.098330 BFGS: 165 11:05:30 -240.852799 20.907633 BFGS: 166 11:05:30 -243.511253 20.685997 BFGS: 167 11:05:31 -246.201574 20.439921 BFGS: 168 11:05:31 -248.900950 20.243606 BFGS: 169 11:05:31 -251.586267 20.314077 BFGS: 170 11:05:31 -254.195424 20.316545 BFGS: 171 11:05:31 -256.771435 20.274895 BFGS: 172 11:05:31 -259.209236 20.091929 BFGS: 173 11:05:31 -261.645550 19.878669 BFGS: 174 11:05:31 -263.873934 19.509628 BFGS: 175 11:05:31 -266.100613 19.073572 BFGS: 176 11:05:31 -268.127767 18.500061 BFGS: 177 11:05:31 -270.093274 17.839174 BFGS: 178 11:05:31 -271.882672 17.042227 BFGS: 179 11:05:32 -273.570401 16.114093 BFGS: 180 11:05:32 -275.064527 15.065715 BFGS: 181 11:05:32 -276.428103 13.898741 BFGS: 182 11:05:32 -277.561731 13.262982 BFGS: 183 11:05:32 -278.543521 12.842501 BFGS: 184 11:05:32 -279.285161 12.177172 BFGS: 185 11:05:32 -279.873397 12.652016 BFGS: 186 11:05:32 -280.307183 13.186874 BFGS: 187 11:05:32 -280.599687 13.156438 BFGS: 188 11:05:32 -280.848547 11.997870 BFGS: 189 11:05:32 -281.192629 10.869886 BFGS: 190 11:05:32 -281.435564 10.115428 BFGS: 191 11:05:33 -281.690292 8.257140 BFGS: 192 11:05:33 -281.786687 9.182500 BFGS: 193 11:05:33 -281.877528 10.971658 BFGS: 194 11:05:33 -281.908624 11.634839 BFGS: 195 11:05:33 -281.943856 12.741573 BFGS: 196 11:05:33 -281.960061 13.164723 BFGS: 197 11:05:33 -281.981283 13.664630 BFGS: 198 11:05:33 -281.987136 13.688566 BFGS: 199 11:05:33 -281.990155 13.662342 BFGS: 200 11:05:33 -281.991260 13.622422 BFGS: 201 11:05:33 -281.992039 13.587539 BFGS: 202 11:05:34 -281.992365 13.573785 BFGS: 203 11:05:34 -281.994959 13.518562 BFGS: 204 11:05:34 -282.000066 13.443466 BFGS: 205 11:05:34 -282.015176 13.320363 BFGS: 206 11:05:34 -282.052795 13.137834 BFGS: 207 11:05:34 -282.152847 12.881314 BFGS: 208 11:05:34 -282.411475 12.568359 BFGS: 209 11:05:34 -282.996405 12.352619 BFGS: 210 11:05:34 -283.769465 12.366939 BFGS: 211 11:05:34 -284.728681 12.530807 BFGS: 212 11:05:35 -285.691773 13.390434 BFGS: 213 11:05:35 -286.661048 14.246675 BFGS: 214 11:05:35 -287.647018 15.022237 BFGS: 215 11:05:35 -288.642288 15.753413 BFGS: 216 11:05:35 -289.632518 16.500471 BFGS: 217 11:05:35 -290.620367 17.229493 BFGS: 218 11:05:35 -291.609995 17.977828 BFGS: 219 11:05:35 -292.606318 18.729700 BFGS: 220 11:05:35 -293.616195 19.516106 BFGS: 221 11:05:35 -294.654660 20.311667 BFGS: 222 11:05:35 -295.730906 21.117597 BFGS: 223 11:05:36 -296.850589 21.974911 BFGS: 224 11:05:36 -298.034714 22.831417 BFGS: 225 11:05:36 -299.289256 23.741021 BFGS: 226 11:05:36 -300.643311 24.664426 BFGS: 227 11:05:36 -302.090747 25.600469 BFGS: 228 11:05:36 -303.645394 26.542688 BFGS: 229 11:05:36 -305.321141 27.500380 BFGS: 230 11:05:36 -307.132128 28.460502 BFGS: 231 11:05:36 -309.090630 29.430950 BFGS: 232 11:05:36 -311.207903 30.394016 BFGS: 233 11:05:37 -313.490857 31.350757 BFGS: 234 11:05:37 -315.942611 32.287330 BFGS: 235 11:05:37 -318.553297 33.164242 BFGS: 236 11:05:37 -321.307989 33.999176 BFGS: 237 11:05:37 -324.174084 34.715209 BFGS: 238 11:05:37 -327.098646 35.250870 BFGS: 239 11:05:37 -330.003225 35.568437 BFGS: 240 11:05:37 -332.921528 35.670069 BFGS: 241 11:05:37 -335.786335 35.308329 BFGS: 242 11:05:38 -338.334594 34.049358 BFGS: 243 11:05:38 -340.173920 31.531822 BFGS: 244 11:05:38 -341.690781 29.251392 BFGS: 245 11:05:38 -342.540326 27.539180 BFGS: 246 11:05:38 -343.113595 26.073222 BFGS: 247 11:05:38 -343.596410 24.963210 BFGS: 248 11:05:38 -344.160855 24.149107 BFGS: 249 11:05:38 -345.008214 23.678474 BFGS: 250 11:05:38 -346.441398 23.913380 BFGS: 251 11:05:39 -347.667825 23.615207 BFGS: 252 11:05:39 -348.017680 22.854604 BFGS: 253 11:05:39 -348.598941 21.494913 BFGS: 254 11:05:39 -349.222454 19.780167 BFGS: 255 11:05:39 -349.788746 18.776891 BFGS: 256 11:05:39 -350.390263 18.062238 BFGS: 257 11:05:39 -338.342862 78.034726 BFGS: 258 11:05:39 -351.662486 16.568940 BFGS: 259 11:05:40 -353.395612 17.986980 BFGS: 260 11:05:40 -354.876929 19.680154 BFGS: 261 11:05:40 -356.307314 26.528214 BFGS: 262 11:05:40 -357.721810 33.212526 BFGS: 263 11:05:40 -359.201835 38.796756 BFGS: 264 11:05:40 -360.790034 43.197648 BFGS: 265 11:05:40 -362.491464 46.496527 BFGS: 266 11:05:40 -364.263856 48.949063 BFGS: 267 11:05:41 -366.214050 50.587368 BFGS: 268 11:05:41 -368.452508 51.582365 BFGS: 269 11:05:41 -371.054318 52.052643 BFGS: 270 11:05:41 -374.044806 52.193791 BFGS: 271 11:05:41 -377.425776 52.090565 BFGS: 272 11:05:41 -381.164477 51.872391 BFGS: 273 11:05:41 -385.226546 51.569710 BFGS: 274 11:05:42 -389.543721 51.280779 BFGS: 275 11:05:42 -394.059079 50.992171 BFGS: 276 11:05:42 -398.675812 50.780312 BFGS: 277 11:05:42 -403.308265 50.614955 BFGS: 278 11:05:42 -407.872849 50.557681 BFGS: 279 11:05:42 -412.326674 50.510050 BFGS: 280 11:05:43 -416.589646 50.552616 BFGS: 281 11:05:43 -420.653502 50.516703 BFGS: 282 11:05:43 -424.472945 50.560086 BFGS: 283 11:05:43 -428.113791 50.506793 BFGS: 284 11:05:43 -431.591578 52.556746 BFGS: 285 11:05:43 -435.017999 55.847182 BFGS: 286 11:05:44 -438.401156 59.949515 BFGS: 287 11:05:44 -441.836985 65.197221 BFGS: 288 11:05:44 -445.262963 71.159606 BFGS: 289 11:05:44 -448.761249 78.522806 BFGS: 290 11:05:44 -452.218096 86.083560 BFGS: 291 11:05:44 -455.841151 95.309614 BFGS: 292 11:05:45 -459.502393 103.342332 BFGS: 293 11:05:45 -464.056624 113.704580 BFGS: 294 11:05:45 -469.702997 113.805553 BFGS: 295 11:05:45 -479.323288 105.821454 BFGS: 296 11:05:45 -486.333071 89.375457 BFGS: 297 11:05:46 -493.525399 72.480111 BFGS: 298 11:05:46 -497.009560 58.715711 BFGS: 299 11:05:46 -499.623984 46.196963 BFGS: 300 11:05:46 -501.807797 34.916114 BFGS: 301 11:05:46 -504.245540 32.303383 BFGS: 302 11:05:46 -507.376445 30.990712 BFGS: 303 11:05:47 -511.534659 29.362302 BFGS: 304 11:05:47 -517.022071 27.310139 BFGS: 305 11:05:47 -524.236905 24.263873 BFGS: 306 11:05:47 -531.140015 19.546849 BFGS: 307 11:05:47 -535.664016 13.141396 BFGS: 308 11:05:48 -538.004307 13.879445 BFGS: 309 11:05:48 -538.996783 11.487691 BFGS: 310 11:05:48 -539.435616 10.328033 BFGS: 311 11:05:48 -539.710175 11.895891 BFGS: 312 11:05:48 -539.894070 13.498564 BFGS: 313 11:05:48 -540.037396 15.150249 BFGS: 314 11:05:49 -540.255714 16.818730 BFGS: 315 11:05:49 -540.587263 17.932226 BFGS: 316 11:05:49 -541.200681 18.652031 BFGS: 317 11:05:49 -541.881819 18.662958 BFGS: 318 11:05:49 -542.358015 18.293780 BFGS: 319 11:05:50 -542.564606 18.733195 BFGS: 320 11:05:50 -542.655955 19.849736 BFGS: 321 11:05:50 -542.697350 20.823093 BFGS: 322 11:05:50 -542.716143 21.696509 BFGS: 323 11:05:50 -542.724373 22.209759 BFGS: 324 11:05:51 -542.728636 22.729362 BFGS: 325 11:05:51 -542.729785 22.827485 BFGS: 326 11:05:51 -542.731604 22.997309 BFGS: 327 11:05:51 -542.732678 23.033668 BFGS: 328 11:05:51 -542.738485 23.137101 BFGS: 329 11:05:52 -542.750540 23.232837 BFGS: 330 11:05:52 -542.784850 23.350685 BFGS: 331 11:05:52 -542.870713 23.374880 BFGS: 332 11:05:52 -543.086260 23.054788 BFGS: 333 11:05:52 -543.590036 21.704254 BFGS: 334 11:05:53 -544.455857 18.663129 BFGS: 335 11:05:53 -545.948638 13.895667 BFGS: 336 11:05:53 -547.473591 14.024172 BFGS: 337 11:05:53 -548.276515 11.986087 BFGS: 338 11:05:53 -548.672479 9.679115 BFGS: 339 11:05:53 -548.844892 6.894554 BFGS: 340 11:05:54 -548.858331 6.083892 BFGS: 341 11:05:54 -548.861757 5.924758 BFGS: 342 11:05:54 -548.872978 5.540693 BFGS: 343 11:05:54 -548.883773 5.296999 BFGS: 344 11:05:54 -548.926891 4.761902 BFGS: 345 11:05:55 -549.020868 3.896405 BFGS: 346 11:05:55 -549.247837 3.694039 BFGS: 347 11:05:55 -549.654393 3.803074 BFGS: 348 11:05:55 -550.206158 3.089632 BFGS: 349 11:05:55 -550.515932 1.079733 BFGS: 350 11:05:56 -550.550784 0.324122 BFGS: 351 11:05:56 -550.555025 0.085861 BFGS: 352 11:05:56 -550.555200 0.055389 BFGS: 353 11:05:56 -550.555225 0.003058 BFGS: 354 11:05:56 -550.555225 0.001140 BFGS: 355 11:05:57 -550.555225 0.000194 BFGS: 356 11:05:57 -550.555225 0.000060 BFGS: 357 11:05:57 -550.555225 0.000005 BFGS: 358 11:05:57 -550.555225 0.000001 BFGS: 359 11:05:57 -550.555225 0.000000 BFGS: 360 11:05:58 -550.555225 0.000000 BFGS: 361 11:05:58 -550.555225 0.000000 BFGS: 362 11:05:58 -550.555225 0.000000 BFGS: 363 11:05:58 -550.555225 0.000000 Minimization converged after 363 steps. Maximum force component: 1.9888735449953144e-09 eV/Angstrom Maximum stress component: 2.013953035031812e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.91477987 0.08405584 0.37876746] [0.08522013 0.91594416 0.87876746] [0.41594416 0.41477987 0.62876746] [0.58405584 0.58522013 0.12876746] [0.58522013 0.58405584 0.87123254] [0.41477987 0.41594416 0.37123254] [0.08405584 0.91477987 0.62123254] [0.91594416 0.08522013 0.12123254] [0.9167197 0.41486975 0.5410487 ] [0.0832803 0.58513025 0.0410487 ] [0.08513025 0.4167197 0.7910487 ] [0.91486975 0.5832803 0.2910487 ] [0.5832803 0.91486975 0.7089513 ] [0.4167197 0.08513025 0.2089513 ] [0.41486975 0.9167197 0.4589513 ] [0.58513025 0.0832803 0.9589513 ]] cellpar = Cell([[1.6656909345797501, -3.5034009232662696e-35, 1.1566025854306861e-33], [-3.076018026515827e-35, 1.6656909345797735, 1.6009976248544103e-17], [2.804768802592661e-33, -6.57643541395556e-17, 4.879436030722516]]) forces = [[ 8.02633568e-10 1.90219527e-09 -1.11480120e-09] [-8.02633568e-10 -1.90219527e-09 -1.11480120e-09] [-1.90219527e-09 8.02633568e-10 -1.11480120e-09] [ 1.90219527e-09 -8.02633568e-10 -1.11480120e-09] [-8.02633568e-10 1.90219527e-09 1.11480120e-09] [ 8.02633568e-10 -1.90219527e-09 1.11480120e-09] [ 1.90219527e-09 8.02633568e-10 1.11480120e-09] [-1.90219527e-09 -8.02633568e-10 1.11480120e-09] [-1.79105151e-09 8.07167569e-10 1.98887354e-09] [ 1.79105151e-09 -8.07167569e-10 1.98887354e-09] [-8.07167569e-10 -1.79105151e-09 1.98887354e-09] [ 8.07167569e-10 1.79105151e-09 1.98887354e-09] [ 1.79105151e-09 8.07167569e-10 -1.98887354e-09] [-1.79105151e-09 -8.07167569e-10 -1.98887354e-09] [ 8.07167569e-10 -1.79105151e-09 -1.98887354e-09] [-8.07167569e-10 1.79105151e-09 -1.98887354e-09]] stress = [-2.01395304e-09 -2.01395304e-09 6.90729965e-10 2.29700946e-25 4.56475863e-42 1.01260722e-57] energy per atom = -34.40970155704919 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.8100756 0.35315499 0.00646639] [0.22091196 0.03544087 0.28718425]] spacegroup = 92 cell = [[3.326, 0, 0], [0, 3.326, 0], [0, 0, 11.3164]] ========================================= Step Time Energy fmax BFGS: 0 11:05:59 -59.738582 12.315979 BFGS: 1 11:05:59 -62.853608 17.426622 BFGS: 2 11:05:59 -65.261306 7.671007 BFGS: 3 11:05:59 -65.680676 4.496319 BFGS: 4 11:06:00 -66.078268 1.618006 BFGS: 5 11:06:00 -66.254361 1.223842 BFGS: 6 11:06:00 -66.505456 2.260923 BFGS: 7 11:06:00 -66.775478 3.003318 BFGS: 8 11:06:00 -67.103332 3.212172 BFGS: 9 11:06:00 -67.502068 2.930013 BFGS: 10 11:06:00 -67.952813 2.269607 BFGS: 11 11:06:00 -68.410331 1.741963 BFGS: 12 11:06:00 -68.830014 1.970887 BFGS: 13 11:06:00 -69.205727 1.955040 BFGS: 14 11:06:00 -69.702592 3.098541 BFGS: 15 11:06:00 -70.109415 3.410071 BFGS: 16 11:06:00 -70.513347 3.768657 BFGS: 17 11:06:00 -70.909282 4.160110 BFGS: 18 11:06:00 -71.288771 4.562272 BFGS: 19 11:06:00 -71.648111 4.960433 BFGS: 20 11:06:00 -71.987705 5.348136 BFGS: 21 11:06:00 -72.311402 5.716868 BFGS: 22 11:06:00 -72.623394 6.070838 BFGS: 23 11:06:00 -72.929307 6.420995 BFGS: 24 11:06:00 -73.232191 6.749367 BFGS: 25 11:06:00 -73.535201 7.064849 BFGS: 26 11:06:00 -73.839913 7.371693 BFGS: 27 11:06:00 -74.147203 7.672822 BFGS: 28 11:06:00 -74.452375 7.971558 BFGS: 29 11:06:00 -74.757371 8.266170 BFGS: 30 11:06:00 -75.063300 8.563120 BFGS: 31 11:06:00 -75.370443 8.847589 BFGS: 32 11:06:00 -75.679340 9.131947 BFGS: 33 11:06:00 -75.991081 9.404829 BFGS: 34 11:06:01 -76.305601 9.671247 BFGS: 35 11:06:01 -76.623722 9.930738 BFGS: 36 11:06:01 -76.946371 10.182772 BFGS: 37 11:06:01 -77.275162 10.430288 BFGS: 38 11:06:01 -77.611914 10.663928 BFGS: 39 11:06:01 -77.956451 10.888667 BFGS: 40 11:06:01 -78.310125 11.103365 BFGS: 41 11:06:01 -78.674304 11.306779 BFGS: 42 11:06:01 -79.050342 11.497431 BFGS: 43 11:06:01 -79.440137 11.681587 BFGS: 44 11:06:01 -79.844413 11.841398 BFGS: 45 11:06:01 -80.264710 11.984688 BFGS: 46 11:06:01 -80.701677 12.104440 BFGS: 47 11:06:01 -81.154028 12.191109 BFGS: 48 11:06:01 -81.618512 12.241151 BFGS: 49 11:06:01 -82.090396 12.247421 BFGS: 50 11:06:01 -82.563198 12.209785 BFGS: 51 11:06:01 -83.027600 12.120350 BFGS: 52 11:06:01 -83.476730 11.972792 BFGS: 53 11:06:01 -83.906926 11.792518 BFGS: 54 11:06:01 -84.321719 11.604795 BFGS: 55 11:06:01 -84.729249 11.433888 BFGS: 56 11:06:02 -85.137588 11.294697 BFGS: 57 11:06:02 -85.553040 11.207698 BFGS: 58 11:06:02 -85.976202 11.135457 BFGS: 59 11:06:02 -86.408277 11.094810 BFGS: 60 11:06:02 -86.847905 11.069958 BFGS: 61 11:06:02 -87.294546 11.059643 BFGS: 62 11:06:02 -87.747518 11.060472 BFGS: 63 11:06:02 -88.203922 11.071668 BFGS: 64 11:06:02 -88.666661 11.100100 BFGS: 65 11:06:02 -89.137940 11.128319 BFGS: 66 11:06:02 -89.618333 11.163185 BFGS: 67 11:06:02 -90.109988 11.205049 BFGS: 68 11:06:02 -90.615009 11.254179 BFGS: 69 11:06:02 -91.135469 11.310802 BFGS: 70 11:06:02 -91.673434 11.375133 BFGS: 71 11:06:02 -92.230976 11.447393 BFGS: 72 11:06:02 -92.810190 11.527822 BFGS: 73 11:06:02 -93.414615 11.642731 BFGS: 74 11:06:02 -94.046630 11.740157 BFGS: 75 11:06:02 -94.708293 11.849362 BFGS: 76 11:06:02 -95.401292 11.965796 BFGS: 77 11:06:02 -96.129569 12.115962 BFGS: 78 11:06:02 -96.897092 12.260277 BFGS: 79 11:06:03 -97.704826 12.410472 BFGS: 80 11:06:03 -98.556467 12.576619 BFGS: 81 11:06:03 -99.458507 12.750374 BFGS: 82 11:06:03 -100.417844 12.953446 BFGS: 83 11:06:03 -101.442293 13.154205 BFGS: 84 11:06:03 -102.540765 13.367801 BFGS: 85 11:06:03 -103.728251 13.597832 BFGS: 86 11:06:03 -105.026156 13.845454 BFGS: 87 11:06:03 -106.465367 14.114139 BFGS: 88 11:06:03 -108.089744 14.403057 BFGS: 89 11:06:03 -109.961696 14.716899 BFGS: 90 11:06:03 -112.163512 15.057218 BFGS: 91 11:06:03 -114.794957 15.424467 BFGS: 92 11:06:03 -117.966955 15.815621 BFGS: 93 11:06:03 -121.793459 16.219611 BFGS: 94 11:06:03 -126.388894 16.598812 BFGS: 95 11:06:03 -131.920446 16.818088 BFGS: 96 11:06:03 -138.448249 16.130237 BFGS: 97 11:06:04 -142.079438 16.388129 BFGS: 98 11:06:04 -144.936179 17.029305 BFGS: 99 11:06:04 -147.840771 17.707179 BFGS: 100 11:06:04 -150.776925 18.360252 BFGS: 101 11:06:04 -153.747199 18.929076 BFGS: 102 11:06:04 -156.732349 19.363033 BFGS: 103 11:06:04 -159.738764 19.705652 BFGS: 104 11:06:04 -162.712247 19.780628 BFGS: 105 11:06:04 -165.636543 19.790804 BFGS: 106 11:06:04 -168.347259 19.226759 BFGS: 107 11:06:04 -170.835120 18.622762 BFGS: 108 11:06:04 -172.796501 17.360405 BFGS: 109 11:06:04 -174.098058 16.302769 BFGS: 110 11:06:04 -174.991918 15.352949 BFGS: 111 11:06:04 -175.720576 14.687967 BFGS: 112 11:06:04 -176.388251 14.193386 BFGS: 113 11:06:05 -177.039184 13.842720 BFGS: 114 11:06:05 -177.690665 13.555672 BFGS: 115 11:06:05 -178.347154 13.307117 BFGS: 116 11:06:05 -179.008791 13.085743 BFGS: 117 11:06:05 -179.675770 12.886849 BFGS: 118 11:06:05 -180.329260 13.163674 BFGS: 119 11:06:05 -180.951071 14.202255 BFGS: 120 11:06:05 -181.744409 15.060423 BFGS: 121 11:06:05 -182.623338 16.100643 BFGS: 122 11:06:05 -183.730459 17.363779 BFGS: 123 11:06:05 -184.962899 18.770120 BFGS: 124 11:06:05 -186.108619 20.006373 BFGS: 125 11:06:05 -187.203063 21.234264 BFGS: 126 11:06:05 -188.266782 22.624653 BFGS: 127 11:06:06 -189.337788 24.041577 BFGS: 128 11:06:06 -190.410977 25.487566 BFGS: 129 11:06:06 -191.518138 26.987343 BFGS: 130 11:06:06 -192.710309 28.610051 BFGS: 131 11:06:06 -193.972497 30.357683 BFGS: 132 11:06:06 -195.332303 32.261317 BFGS: 133 11:06:06 -196.756684 34.305792 BFGS: 134 11:06:06 -198.029989 36.169833 BFGS: 135 11:06:06 -199.200685 37.904491 BFGS: 136 11:06:06 -200.331910 39.569952 BFGS: 137 11:06:06 -201.451303 41.194552 BFGS: 138 11:06:06 -202.604776 42.818172 BFGS: 139 11:06:06 -203.837292 44.477157 BFGS: 140 11:06:07 -205.199109 46.218770 BFGS: 141 11:06:07 -206.728471 48.068355 BFGS: 142 11:06:07 -208.513138 50.080198 BFGS: 143 11:06:07 -210.505505 52.163273 BFGS: 144 11:06:07 -212.636125 54.192896 BFGS: 145 11:06:07 -214.871041 56.107513 BFGS: 146 11:06:07 -217.245742 57.883434 BFGS: 147 11:06:07 -219.774076 59.472020 BFGS: 148 11:06:07 -222.454779 60.797611 BFGS: 149 11:06:07 -225.287938 61.820539 BFGS: 150 11:06:07 -228.309471 62.550147 BFGS: 151 11:06:08 -231.531914 62.963822 BFGS: 152 11:06:08 -234.942549 63.047222 BFGS: 153 11:06:08 -238.553301 62.825256 BFGS: 154 11:06:08 -242.374106 62.315099 BFGS: 155 11:06:08 -246.342448 61.515471 BFGS: 156 11:06:08 -250.450030 60.459677 BFGS: 157 11:06:08 -254.682470 59.161785 BFGS: 158 11:06:08 -258.928179 57.628342 BFGS: 159 11:06:08 -263.207831 55.901965 BFGS: 160 11:06:08 -267.430656 53.989927 BFGS: 161 11:06:09 -271.571611 51.935708 BFGS: 162 11:06:09 -275.487641 49.760205 BFGS: 163 11:06:09 -279.298474 47.519930 BFGS: 164 11:06:09 -283.360866 45.246295 BFGS: 165 11:06:09 -287.617732 42.897922 BFGS: 166 11:06:09 -292.139783 40.439934 BFGS: 167 11:06:09 -296.913518 37.837987 BFGS: 168 11:06:09 -301.908919 35.083589 BFGS: 169 11:06:09 -307.163335 32.194498 BFGS: 170 11:06:10 -312.658752 29.283912 BFGS: 171 11:06:10 -318.469452 27.583310 BFGS: 172 11:06:10 -323.421480 26.776043 BFGS: 173 11:06:10 -327.630672 26.023977 BFGS: 174 11:06:10 -331.183063 25.340815 BFGS: 175 11:06:10 -334.212702 24.697673 BFGS: 176 11:06:10 -336.894186 24.046677 BFGS: 177 11:06:10 -339.425469 23.328528 BFGS: 178 11:06:11 -341.973947 22.470496 BFGS: 179 11:06:11 -344.568939 21.444861 BFGS: 180 11:06:11 -347.234556 21.118738 BFGS: 181 11:06:11 -349.997821 21.344082 BFGS: 182 11:06:11 -352.760976 21.756233 BFGS: 183 11:06:11 -355.636330 24.622216 BFGS: 184 11:06:11 -358.109982 27.437412 BFGS: 185 11:06:12 -362.676288 32.582906 BFGS: 186 11:06:12 -367.205138 38.001729 BFGS: 187 11:06:12 -371.465742 43.450440 BFGS: 188 11:06:12 -375.232947 48.680237 BFGS: 189 11:06:12 -378.356379 53.495736 BFGS: 190 11:06:12 -380.855626 57.868278 BFGS: 191 11:06:13 -382.859850 61.755818 BFGS: 192 11:06:13 -384.714695 65.181360 BFGS: 193 11:06:13 -386.612135 68.237163 BFGS: 194 11:06:13 -388.459042 70.958128 BFGS: 195 11:06:13 -390.451874 73.256287 BFGS: 196 11:06:13 -392.330985 74.958653 BFGS: 197 11:06:14 -395.273779 76.060317 BFGS: 198 11:06:14 -397.663505 73.900857 BFGS: 199 11:06:14 -399.403121 71.402849 BFGS: 200 11:06:14 -401.638763 69.437733 BFGS: 201 11:06:14 -403.981443 66.128334 BFGS: 202 11:06:14 -405.772517 63.563727 BFGS: 203 11:06:15 -407.132139 61.525858 BFGS: 204 11:06:15 -408.265373 59.720232 BFGS: 205 11:06:15 -409.288040 57.993749 BFGS: 206 11:06:15 -410.234239 56.310958 BFGS: 207 11:06:15 -411.125411 54.683615 BFGS: 208 11:06:15 -411.972221 53.111203 BFGS: 209 11:06:16 -412.780849 51.596848 BFGS: 210 11:06:16 -413.557778 50.144764 BFGS: 211 11:06:16 -414.307158 48.752609 BFGS: 212 11:06:16 -415.029080 47.410370 BFGS: 213 11:06:16 -415.722266 46.116893 BFGS: 214 11:06:16 -416.383516 44.852998 BFGS: 215 11:06:17 -417.011304 43.623832 BFGS: 216 11:06:17 -417.598258 42.420024 BFGS: 217 11:06:17 -418.112926 41.211119 BFGS: 218 11:06:17 -418.512894 40.457138 BFGS: 219 11:06:17 -418.809339 41.820019 BFGS: 220 11:06:17 -418.980220 42.745395 BFGS: 221 11:06:17 -419.083929 43.385832 BFGS: 222 11:06:18 -419.131471 43.648485 BFGS: 223 11:06:18 -419.152939 43.667643 BFGS: 224 11:06:18 -419.161569 43.589199 BFGS: 225 11:06:18 -419.165137 43.468749 BFGS: 226 11:06:18 -419.166232 43.417558 BFGS: 227 11:06:18 -419.168900 43.270057 BFGS: 228 11:06:19 -419.171346 43.182240 BFGS: 229 11:06:19 -419.181757 42.939014 BFGS: 230 11:06:19 -419.205418 42.608109 BFGS: 231 11:06:19 -419.270601 41.958434 BFGS: 232 11:06:19 -419.429562 41.008990 BFGS: 233 11:06:19 -419.873401 39.206603 BFGS: 234 11:06:20 -420.828378 38.037039 BFGS: 235 11:06:20 -422.888055 40.229128 BFGS: 236 11:06:20 -426.359925 41.706494 BFGS: 237 11:06:20 -430.019691 41.968565 BFGS: 238 11:06:20 -433.913821 41.654863 BFGS: 239 11:06:20 -438.006892 41.018941 BFGS: 240 11:06:21 -442.222374 42.618508 BFGS: 241 11:06:21 -446.521113 44.424186 BFGS: 242 11:06:21 -450.881867 46.245390 BFGS: 243 11:06:21 -455.301244 48.034648 BFGS: 244 11:06:21 -459.757175 49.814155 BFGS: 245 11:06:21 -464.234109 51.614257 BFGS: 246 11:06:22 -468.707209 53.365001 BFGS: 247 11:06:22 -473.135619 55.167512 BFGS: 248 11:06:22 -477.498414 56.924239 BFGS: 249 11:06:22 -481.730861 58.629782 BFGS: 250 11:06:22 -485.790484 60.246981 BFGS: 251 11:06:23 -489.602329 61.708520 BFGS: 252 11:06:23 -492.908231 62.860763 BFGS: 253 11:06:23 -495.661192 63.617582 BFGS: 254 11:06:23 -497.936964 63.890600 BFGS: 255 11:06:23 -499.865105 63.565016 BFGS: 256 11:06:24 -501.566440 62.724251 BFGS: 257 11:06:24 -503.179328 61.164478 BFGS: 258 11:06:24 -504.749177 59.246197 BFGS: 259 11:06:24 -506.397933 56.570889 BFGS: 260 11:06:24 -508.025204 53.777726 BFGS: 261 11:06:25 -509.757669 50.422239 BFGS: 262 11:06:25 -511.487990 46.888242 BFGS: 263 11:06:25 -513.231879 43.148804 BFGS: 264 11:06:25 -514.893177 42.617233 BFGS: 265 11:06:25 -516.435935 41.769792 BFGS: 266 11:06:26 -517.790737 40.795496 BFGS: 267 11:06:26 -518.929063 39.730282 BFGS: 268 11:06:26 -519.819072 38.667891 BFGS: 269 11:06:26 -520.452290 37.632299 BFGS: 270 11:06:26 -520.828545 36.656614 BFGS: 271 11:06:27 -520.957536 35.871283 BFGS: 272 11:06:27 -520.974819 35.740342 BFGS: 273 11:06:27 -521.044937 35.258739 BFGS: 274 11:06:27 -521.135059 34.844334 BFGS: 275 11:06:27 -521.434476 33.919723 BFGS: 276 11:06:28 -522.113471 32.564942 BFGS: 277 11:06:28 -523.785330 30.497897 BFGS: 278 11:06:28 -527.335882 30.157674 BFGS: 279 11:06:28 -531.458043 32.178532 BFGS: 280 11:06:28 -534.923627 29.603784 BFGS: 281 11:06:29 -538.943905 20.718974 BFGS: 282 11:06:29 -541.286071 10.533032 BFGS: 283 11:06:29 -542.441038 10.545986 BFGS: 284 11:06:29 -542.719357 9.086993 BFGS: 285 11:06:29 -542.786725 7.386004 BFGS: 286 11:06:30 -542.805681 6.788783 BFGS: 287 11:06:30 -542.822356 6.348073 BFGS: 288 11:06:30 -542.824988 6.289999 BFGS: 289 11:06:30 -542.838015 5.998515 BFGS: 290 11:06:30 -542.854054 5.754549 BFGS: 291 11:06:31 -542.912762 5.105107 BFGS: 292 11:06:31 -543.041358 5.321618 BFGS: 293 11:06:31 -543.348150 6.891992 BFGS: 294 11:06:31 -543.898270 7.322029 BFGS: 295 11:06:31 -544.402580 5.772066 BFGS: 296 11:06:32 -544.735258 3.714954 BFGS: 297 11:06:32 -544.788646 2.889222 BFGS: 298 11:06:32 -544.800433 2.343334 BFGS: 299 11:06:32 -544.801038 2.215622 BFGS: 300 11:06:32 -544.801076 2.202856 BFGS: 301 11:06:33 -544.801084 2.201436 BFGS: 302 11:06:33 -544.801115 2.199197 BFGS: 303 11:06:33 -544.801181 2.197828 BFGS: 304 11:06:33 -544.801370 2.200674 BFGS: 305 11:06:33 -544.801849 2.218475 BFGS: 306 11:06:34 -544.803128 2.282644 BFGS: 307 11:06:34 -544.806513 2.472934 BFGS: 308 11:06:34 -544.815772 2.986765 BFGS: 309 11:06:34 -544.842928 4.309676 BFGS: 310 11:06:34 -544.942915 8.172145 BFGS: 311 11:06:35 -545.120704 13.474532 BFGS: 312 11:06:35 -545.289532 18.708540 BFGS: 313 11:06:35 -545.439301 23.898952 BFGS: 314 11:06:35 -545.570291 28.892199 BFGS: 315 11:06:35 -545.699839 33.633831 BFGS: 316 11:06:36 -545.855752 38.029062 BFGS: 317 11:06:36 -546.055119 42.127888 BFGS: 318 11:06:36 -546.299137 45.852615 BFGS: 319 11:06:36 -546.609955 49.166736 BFGS: 320 11:06:36 -546.997337 52.118895 BFGS: 321 11:06:37 -547.488661 54.593677 BFGS: 322 11:06:37 -548.135220 56.532079 BFGS: 323 11:06:37 -548.983675 57.585256 BFGS: 324 11:06:37 -550.286580 56.945281 BFGS: 325 11:06:37 -551.785452 53.318686 BFGS: 326 11:06:38 -552.506349 51.286585 BFGS: 327 11:06:38 -553.400383 48.387033 BFGS: 328 11:06:38 -554.110829 46.640250 BFGS: 329 11:06:38 -554.638028 44.719832 BFGS: 330 11:06:38 -554.751132 44.244131 BFGS: 331 11:06:39 -554.824033 43.946882 BFGS: 332 11:06:39 -554.841602 43.948438 BFGS: 333 11:06:39 -554.857070 44.184594 BFGS: 334 11:06:39 -554.860793 44.260222 BFGS: 335 11:06:39 -554.874417 44.587305 BFGS: 336 11:06:40 -554.892296 44.808080 BFGS: 337 11:06:40 -554.948262 45.269769 BFGS: 338 11:06:40 -555.083191 45.805240 BFGS: 339 11:06:40 -555.445603 46.626314 BFGS: 340 11:06:40 -556.356885 47.335143 BFGS: 341 11:06:41 -558.181929 46.827712 BFGS: 342 11:06:41 -560.391986 44.953037 BFGS: 343 11:06:41 -562.801019 42.498250 BFGS: 344 11:06:41 -565.317235 39.762884 BFGS: 345 11:06:41 -567.880697 36.746144 BFGS: 346 11:06:42 -570.383144 33.437742 BFGS: 347 11:06:42 -572.725877 29.781840 BFGS: 348 11:06:42 -574.865124 25.631225 BFGS: 349 11:06:42 -576.696408 21.089421 BFGS: 350 11:06:42 -578.163879 16.203287 BFGS: 351 11:06:43 -579.251519 11.097765 BFGS: 352 11:06:43 -579.942559 5.809508 BFGS: 353 11:06:43 -580.234266 1.268324 BFGS: 354 11:06:43 -580.248901 0.789952 BFGS: 355 11:06:44 -580.250641 0.333895 BFGS: 356 11:06:44 -580.252653 0.087376 BFGS: 357 11:06:44 -580.252746 0.014621 BFGS: 358 11:06:44 -580.252758 0.013211 BFGS: 359 11:06:44 -580.252760 0.008471 BFGS: 360 11:06:45 -580.252761 0.000648 BFGS: 361 11:06:45 -580.252761 0.000331 BFGS: 362 11:06:45 -580.252761 0.000008 BFGS: 363 11:06:45 -580.252761 0.000001 BFGS: 364 11:06:45 -580.252761 0.000000 Minimization converged after 364 steps. Maximum force component: 8.826254560217821e-09 eV/Angstrom Maximum stress component: 3.1117940882523927e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.70627466e-01 4.93111439e-01 9.70964028e-01] [7.29372534e-01 5.06888561e-01 4.70964028e-01] [6.88856135e-03 7.70627466e-01 2.20964028e-01] [9.93111439e-01 2.29372534e-01 7.20964028e-01] [2.29372534e-01 9.93111439e-01 2.79035972e-01] [7.70627466e-01 6.88856135e-03 7.79035972e-01] [4.93111439e-01 2.70627466e-01 2.90359715e-02] [5.06888561e-01 7.29372534e-01 5.29035972e-01] [4.99925904e-01 2.63677415e-01 1.79942697e-01] [5.00074096e-01 7.36322585e-01 6.79942697e-01] [2.36322585e-01 9.99925904e-01 4.29942697e-01] [7.63677415e-01 7.40960726e-05 9.29942697e-01] [7.40960726e-05 7.63677415e-01 7.00573035e-02] [9.99925904e-01 2.36322585e-01 5.70057303e-01] [2.63677415e-01 4.99925904e-01 8.20057303e-01] [7.36322585e-01 5.00074096e-01 3.20057303e-01]] cellpar = Cell([[1.2662008156953724, 1.8102990908549815e-35, 3.1969120617335094e-36], [2.7414341731174766e-35, 1.2662008156953897, -5.2275531680701796e-17], [-1.587167570786232e-36, -4.254510970575967e-17, 8.176413825892924]]) forces = [[ 2.21871442e-09 1.14702910e-09 8.82625456e-09] [-2.21871442e-09 -1.14702910e-09 8.82625456e-09] [-1.14702910e-09 2.21871442e-09 8.82625456e-09] [ 1.14702910e-09 -2.21871442e-09 8.82625456e-09] [-2.21871442e-09 1.14702910e-09 -8.82625456e-09] [ 2.21871442e-09 -1.14702910e-09 -8.82625456e-09] [ 1.14702910e-09 2.21871442e-09 -8.82625456e-09] [-1.14702910e-09 -2.21871442e-09 -8.82625456e-09] [ 4.62360677e-09 -1.01824623e-09 -5.67534526e-09] [-4.62360677e-09 1.01824623e-09 -5.67534526e-09] [ 1.01824623e-09 4.62360677e-09 -5.67534526e-09] [-1.01824623e-09 -4.62360677e-09 -5.67534526e-09] [-4.62360677e-09 -1.01824623e-09 5.67534526e-09] [ 4.62360677e-09 1.01824623e-09 5.67534526e-09] [-1.01824623e-09 4.62360677e-09 5.67534526e-09] [ 1.01824623e-09 -4.62360677e-09 5.67534526e-09]] stress = [-1.66288311e-09 -1.66288311e-09 3.11179409e-09 -5.77797993e-26 7.52440364e-31 -2.08844154e-47] energy per atom = -36.26579754413307 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2