element(s): ['H', 'W'] AFLOW prototype label: A6B_mC28_12_6i_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4724', '0.28922692', '0.86984836', '142.8735', '0.51808071', '0.057376229', '0.87180073', '0.44103312', '0.47705716', '0.67103838', '0.2923442', '0.27226491', '0.90858876', '0.66684493', '0.83920808', '0.0020280618', '0.86521011', '0.22472465'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'W'] representative atom coordinates = [[0.51808071 0. 0.05737623] [0.87180073 0. 0.44103312] [0.47705716 0. 0.67103838] [0.2923442 0. 0.27226491] [0.90858876 0. 0.66684493] [0.83920808 0. 0.00202806] [0.86521011 0. 0.22472465]] spacegroup = 12 cell = [[10.4724, 0, 0], [0, 3.0289, 0], [-7.2629688228339, 0, 5.4982226435952]] ========================================= Step Time Energy fmax BFGS: 0 11:17:41 -329.041245 146.784266 BFGS: 1 11:17:42 -360.222624 59.931146 BFGS: 2 11:17:42 -371.132407 51.805248 BFGS: 3 11:17:42 -372.893912 103.727801 BFGS: 4 11:17:42 -379.059778 55.356687 BFGS: 5 11:17:42 -386.295256 37.426704 BFGS: 6 11:17:42 -390.464488 31.765304 BFGS: 7 11:17:42 -393.975489 27.452352 BFGS: 8 11:17:43 -397.293415 24.357421 BFGS: 9 11:17:43 -400.471124 21.375489 BFGS: 10 11:17:43 -403.585556 18.817692 BFGS: 11 11:17:43 -406.606254 16.321482 BFGS: 12 11:17:43 -409.531236 14.082396 BFGS: 13 11:17:43 -412.333585 11.904394 BFGS: 14 11:17:43 -415.006189 10.216627 BFGS: 15 11:17:43 -417.537679 10.536912 BFGS: 16 11:17:43 -419.921173 10.794563 BFGS: 17 11:17:43 -422.144573 10.986543 BFGS: 18 11:17:43 -424.198078 11.108435 BFGS: 19 11:17:43 -426.065113 11.144414 BFGS: 20 11:17:43 -427.744358 11.114153 BFGS: 21 11:17:44 -429.240262 11.015497 BFGS: 22 11:17:44 -430.577085 10.879938 BFGS: 23 11:17:44 -431.782295 10.715041 BFGS: 24 11:17:44 -432.884983 10.542532 BFGS: 25 11:17:44 -433.905160 10.372649 BFGS: 26 11:17:44 -434.863908 10.212420 BFGS: 27 11:17:44 -435.776581 10.112645 BFGS: 28 11:17:44 -436.657653 10.106656 BFGS: 29 11:17:44 -437.517726 10.089486 BFGS: 30 11:17:44 -438.365879 10.080027 BFGS: 31 11:17:45 -439.208360 10.063136 BFGS: 32 11:17:45 -440.051190 10.473978 BFGS: 33 11:17:45 -440.898475 11.071809 BFGS: 34 11:17:45 -441.752303 11.659303 BFGS: 35 11:17:45 -442.610530 12.273192 BFGS: 36 11:17:45 -443.466340 12.937636 BFGS: 37 11:17:45 -444.320402 13.589370 BFGS: 38 11:17:45 -445.185984 14.276062 BFGS: 39 11:17:45 -446.050938 14.993935 BFGS: 40 11:17:45 -446.910900 15.698412 BFGS: 41 11:17:45 -447.763815 16.452510 BFGS: 42 11:17:45 -448.609205 17.150969 BFGS: 43 11:17:46 -449.446126 17.942034 BFGS: 44 11:17:46 -450.271928 18.611866 BFGS: 45 11:17:46 -451.084992 19.428320 BFGS: 46 11:17:46 -451.885075 20.070747 BFGS: 47 11:17:46 -452.667818 20.846887 BFGS: 48 11:17:46 -453.433359 21.486854 BFGS: 49 11:17:47 -454.179573 22.206470 BFGS: 50 11:17:47 -454.905202 22.806094 BFGS: 51 11:17:47 -455.608317 23.439469 BFGS: 52 11:17:47 -456.287928 23.996001 BFGS: 53 11:17:47 -456.944660 24.531466 BFGS: 54 11:17:47 -457.573492 24.997725 BFGS: 55 11:17:48 -458.182652 25.461076 BFGS: 56 11:17:48 -458.763712 25.819202 BFGS: 57 11:17:48 -459.328593 26.197511 BFGS: 58 11:17:48 -459.867319 26.489792 BFGS: 59 11:17:48 -460.391190 26.770178 BFGS: 60 11:17:48 -460.896210 27.008662 BFGS: 61 11:17:48 -461.389130 27.219529 BFGS: 62 11:17:48 -461.869869 27.412861 BFGS: 63 11:17:49 -462.342705 27.584054 BFGS: 64 11:17:49 -462.808019 27.744397 BFGS: 65 11:17:49 -463.268738 27.883881 BFGS: 66 11:17:49 -463.726231 28.015425 BFGS: 67 11:17:49 -464.181408 28.142690 BFGS: 68 11:17:49 -464.635074 28.273480 BFGS: 69 11:17:49 -465.088251 28.386116 BFGS: 70 11:17:49 -465.541276 28.508368 BFGS: 71 11:17:49 -465.994733 28.616143 BFGS: 72 11:17:50 -466.448953 28.725514 BFGS: 73 11:17:50 -466.903995 28.836170 BFGS: 74 11:17:50 -467.359771 28.956463 BFGS: 75 11:17:50 -467.815694 29.062298 BFGS: 76 11:17:50 -468.272345 29.172176 BFGS: 77 11:17:50 -468.729705 29.273868 BFGS: 78 11:17:50 -469.187683 29.379688 BFGS: 79 11:17:51 -469.646383 29.477734 BFGS: 80 11:17:51 -470.105654 29.581268 BFGS: 81 11:17:51 -470.565615 29.676278 BFGS: 82 11:17:51 -471.026071 29.778103 BFGS: 83 11:17:51 -471.487172 29.870552 BFGS: 84 11:17:51 -471.948930 29.967234 BFGS: 85 11:17:51 -472.411843 30.060277 BFGS: 86 11:17:51 -472.876203 30.150793 BFGS: 87 11:17:51 -473.342386 30.228923 BFGS: 88 11:17:51 -473.808286 30.284147 BFGS: 89 11:17:51 -474.273187 30.336482 BFGS: 90 11:17:51 -474.734809 30.374902 BFGS: 91 11:17:51 -475.190694 30.407263 BFGS: 92 11:17:52 -475.637425 30.429965 BFGS: 93 11:17:52 -476.071642 30.453156 BFGS: 94 11:17:52 -476.491852 30.471054 BFGS: 95 11:17:52 -476.896283 30.478297 BFGS: 96 11:17:52 -477.285729 30.469522 BFGS: 97 11:17:52 -477.662595 30.476888 BFGS: 98 11:17:52 -478.029301 30.478466 BFGS: 99 11:17:52 -478.388912 30.496723 BFGS: 100 11:17:52 -478.742272 30.494334 BFGS: 101 11:17:52 -479.093134 30.513749 BFGS: 102 11:17:53 -479.440617 30.523456 BFGS: 103 11:17:53 -479.786701 30.549058 BFGS: 104 11:17:53 -480.132357 30.566168 BFGS: 105 11:17:53 -480.478579 30.591738 BFGS: 106 11:17:53 -480.824128 30.620100 BFGS: 107 11:17:53 -481.171588 30.654272 BFGS: 108 11:17:53 -481.520910 30.690993 BFGS: 109 11:17:53 -481.871443 30.738157 BFGS: 110 11:17:53 -482.222366 30.779598 BFGS: 111 11:17:53 -482.574819 30.824063 BFGS: 112 11:17:53 -482.928815 30.866669 BFGS: 113 11:17:54 -483.282922 30.919319 BFGS: 114 11:17:54 -483.633974 30.957013 BFGS: 115 11:17:54 -483.985231 31.004600 BFGS: 116 11:17:54 -484.337888 31.055600 BFGS: 117 11:17:54 -484.693141 31.108436 BFGS: 118 11:17:54 -485.047081 31.164174 BFGS: 119 11:17:54 -485.401884 31.219608 BFGS: 120 11:17:54 -485.759329 31.279259 BFGS: 121 11:17:54 -486.115946 31.338571 BFGS: 122 11:17:54 -486.474669 31.397593 BFGS: 123 11:17:55 -486.832260 31.469135 BFGS: 124 11:17:55 -487.192702 31.518120 BFGS: 125 11:17:55 -487.553014 31.589352 BFGS: 126 11:17:55 -487.917683 31.673975 BFGS: 127 11:17:55 -488.286828 31.768023 BFGS: 128 11:17:55 -488.659967 31.871834 BFGS: 129 11:17:55 -489.036559 31.984557 BFGS: 130 11:17:55 -489.416109 32.108710 BFGS: 131 11:17:55 -489.798237 32.242621 BFGS: 132 11:17:55 -490.181214 32.377837 BFGS: 133 11:17:55 -490.565584 32.533378 BFGS: 134 11:17:56 -490.951218 32.704854 BFGS: 135 11:17:56 -491.337262 32.885410 BFGS: 136 11:17:56 -491.722988 33.078911 BFGS: 137 11:17:56 -492.108088 33.281790 BFGS: 138 11:17:56 -492.491983 33.505727 BFGS: 139 11:17:56 -492.874309 33.735969 BFGS: 140 11:17:56 -493.252855 33.986763 BFGS: 141 11:17:56 -493.628249 34.247934 BFGS: 142 11:17:56 -493.996411 34.524106 BFGS: 143 11:17:56 -494.360502 34.813281 BFGS: 144 11:17:56 -494.719111 35.124507 BFGS: 145 11:17:56 -495.071049 35.442704 BFGS: 146 11:17:57 -495.414202 35.788445 BFGS: 147 11:17:57 -495.751200 36.136327 BFGS: 148 11:17:57 -496.082545 36.530511 BFGS: 149 11:17:57 -496.404713 36.918804 BFGS: 150 11:17:57 -496.727619 37.373887 BFGS: 151 11:17:57 -497.057698 37.868902 BFGS: 152 11:17:57 -497.503198 38.574547 BFGS: 153 11:17:57 -498.580307 39.368809 BFGS: 154 11:17:57 -500.306604 41.711316 BFGS: 155 11:17:57 -503.719422 44.833784 BFGS: 156 11:17:58 -508.759380 49.304795 BFGS: 157 11:17:58 -509.813943 57.563763 BFGS: 158 11:17:58 -510.399568 48.735329 BFGS: 159 11:17:58 -511.939212 39.716478 BFGS: 160 11:17:59 -514.288315 39.588597 BFGS: 161 11:17:59 -516.629024 47.573875 BFGS: 162 11:17:59 -517.681409 57.654890 BFGS: 163 11:18:00 -518.146708 57.247607 BFGS: 164 11:18:00 -518.489143 57.282662 BFGS: 165 11:18:00 -518.856874 56.881486 BFGS: 166 11:18:01 -519.232670 56.527855 BFGS: 167 11:18:01 -519.618553 56.117564 BFGS: 168 11:18:01 -520.023236 55.646424 BFGS: 169 11:18:01 -520.428446 55.227920 BFGS: 170 11:18:02 -520.852016 54.735947 BFGS: 171 11:18:02 -521.278134 54.306470 BFGS: 172 11:18:02 -521.715406 53.852441 BFGS: 173 11:18:02 -522.156983 53.439213 BFGS: 174 11:18:03 -522.605362 53.036254 BFGS: 175 11:18:03 -523.058628 52.661081 BFGS: 176 11:18:03 -523.517251 52.301680 BFGS: 177 11:18:03 -523.970523 52.049715 BFGS: 178 11:18:04 -524.437348 51.745197 BFGS: 179 11:18:04 -524.905704 51.523055 BFGS: 180 11:18:04 -525.386298 51.262399 BFGS: 181 11:18:05 -525.867686 51.057019 BFGS: 182 11:18:05 -526.358128 50.837508 BFGS: 183 11:18:06 -526.850537 50.661035 BFGS: 184 11:18:06 -527.351532 50.469564 BFGS: 185 11:18:06 -527.850349 50.351912 BFGS: 186 11:18:06 -528.362016 50.187764 BFGS: 187 11:18:07 -528.874428 50.089393 BFGS: 188 11:18:07 -529.393664 49.973754 BFGS: 189 11:18:07 -529.920633 49.865277 BFGS: 190 11:18:07 -530.454827 49.754558 BFGS: 191 11:18:07 -530.989575 49.694666 BFGS: 192 11:18:08 -531.541114 49.559875 BFGS: 193 11:18:08 -532.085702 49.528887 BFGS: 194 11:18:08 -532.653995 49.367594 BFGS: 195 11:18:09 -533.211134 49.365395 BFGS: 196 11:18:09 -533.793297 49.208681 BFGS: 197 11:18:09 -534.368731 49.174920 BFGS: 198 11:18:10 -534.970266 48.997201 BFGS: 199 11:18:10 -535.560215 48.988792 BFGS: 200 11:18:10 -536.181976 48.790279 BFGS: 201 11:18:10 -536.797375 48.748093 BFGS: 202 11:18:11 -537.434062 48.594476 BFGS: 203 11:18:11 -538.077242 48.484858 BFGS: 204 11:18:11 -538.737204 48.316033 BFGS: 205 11:18:11 -539.405180 48.173766 BFGS: 206 11:18:11 -540.087744 48.003497 BFGS: 207 11:18:11 -540.781334 47.837348 BFGS: 208 11:18:12 -541.487985 47.652519 BFGS: 209 11:18:12 -542.205406 47.470293 BFGS: 210 11:18:12 -542.934284 47.277493 BFGS: 211 11:18:12 -543.672729 47.087740 BFGS: 212 11:18:12 -544.420328 46.895684 BFGS: 213 11:18:12 -545.175376 46.709787 BFGS: 214 11:18:13 -545.936947 46.533617 BFGS: 215 11:18:13 -546.701005 46.381786 BFGS: 216 11:18:13 -547.464807 46.224039 BFGS: 217 11:18:13 -548.226224 46.109971 BFGS: 218 11:18:13 -548.987659 45.975339 BFGS: 219 11:18:13 -549.745544 45.884367 BFGS: 220 11:18:14 -550.501704 45.788802 BFGS: 221 11:18:14 -551.253436 45.732035 BFGS: 222 11:18:14 -552.001635 45.691374 BFGS: 223 11:18:14 -552.744792 45.678583 BFGS: 224 11:18:14 -553.483963 45.661882 BFGS: 225 11:18:14 -554.215578 45.700777 BFGS: 226 11:18:15 -554.943689 45.696115 BFGS: 227 11:18:15 -555.661381 45.806894 BFGS: 228 11:18:15 -556.377526 45.840804 BFGS: 229 11:18:15 -557.080878 46.015314 BFGS: 230 11:18:15 -557.788051 45.975492 BFGS: 231 11:18:15 -558.471600 46.331052 BFGS: 232 11:18:15 -559.174288 46.141582 BFGS: 233 11:18:15 -559.844130 46.544307 BFGS: 234 11:18:15 -560.527391 46.531706 BFGS: 235 11:18:16 -561.194740 46.783937 BFGS: 236 11:18:16 -561.863026 46.929036 BFGS: 237 11:18:16 -562.524567 47.137439 BFGS: 238 11:18:16 -563.183347 47.336539 BFGS: 239 11:18:17 -563.839240 47.557557 BFGS: 240 11:18:17 -564.492784 47.768653 BFGS: 241 11:18:17 -565.142905 48.022294 BFGS: 242 11:18:18 -565.792682 48.266352 BFGS: 243 11:18:18 -566.440817 48.525805 BFGS: 244 11:18:18 -567.087302 48.808500 BFGS: 245 11:18:19 -567.733086 49.107672 BFGS: 246 11:18:19 -568.379354 49.425647 BFGS: 247 11:18:19 -569.024589 49.758292 BFGS: 248 11:18:20 -569.669511 50.108365 BFGS: 249 11:18:20 -570.314797 50.480743 BFGS: 250 11:18:20 -570.959727 50.876877 BFGS: 251 11:18:21 -571.605511 51.291208 BFGS: 252 11:18:21 -572.252310 51.727081 BFGS: 253 11:18:21 -572.899182 52.181084 BFGS: 254 11:18:22 -573.547106 52.656942 BFGS: 255 11:18:22 -574.195642 53.154882 BFGS: 256 11:18:22 -574.845599 53.680948 BFGS: 257 11:18:23 -575.499716 54.224070 BFGS: 258 11:18:23 -576.156465 54.813329 BFGS: 259 11:18:23 -576.821740 55.425366 BFGS: 260 11:18:23 -577.499761 56.057794 BFGS: 261 11:18:23 -578.193857 56.729482 BFGS: 262 11:18:23 -578.911438 57.412134 BFGS: 263 11:18:24 -579.652755 58.121567 BFGS: 264 11:18:24 -580.425453 58.847475 BFGS: 265 11:18:24 -581.234886 59.592721 BFGS: 266 11:18:24 -582.090518 60.354058 BFGS: 267 11:18:24 -583.000316 61.146597 BFGS: 268 11:18:24 -583.975803 61.965983 BFGS: 269 11:18:24 -585.030849 62.828484 BFGS: 270 11:18:25 -586.185098 63.710508 BFGS: 271 11:18:25 -587.460372 64.635195 BFGS: 272 11:18:25 -588.880516 65.610598 BFGS: 273 11:18:25 -590.477652 66.634508 BFGS: 274 11:18:25 -592.248865 67.698567 BFGS: 275 11:18:25 -594.160478 68.771349 BFGS: 276 11:18:25 -596.203168 69.834651 BFGS: 277 11:18:26 -598.312131 70.863654 BFGS: 278 11:18:26 -600.311512 71.742107 BFGS: 279 11:18:26 -602.174572 72.259941 BFGS: 280 11:18:27 -603.867031 72.223872 BFGS: 281 11:18:27 -605.455299 71.735963 BFGS: 282 11:18:28 -607.034499 70.897246 BFGS: 283 11:18:28 -608.598556 69.812369 BFGS: 284 11:18:28 -610.162131 68.521774 BFGS: 285 11:18:29 -611.678750 67.110334 BFGS: 286 11:18:29 -613.180030 65.566056 BFGS: 287 11:18:29 -614.627902 64.014214 BFGS: 288 11:18:30 -616.075786 62.409354 BFGS: 289 11:18:30 -617.499481 60.881789 BFGS: 290 11:18:31 -618.927500 59.397950 BFGS: 291 11:18:31 -620.376811 57.983160 BFGS: 292 11:18:31 -621.825848 56.589718 BFGS: 293 11:18:31 -623.272232 55.188510 BFGS: 294 11:18:31 -624.700616 53.768073 BFGS: 295 11:18:31 -626.108691 52.324214 BFGS: 296 11:18:31 -627.490339 50.856359 BFGS: 297 11:18:32 -628.845706 49.365035 BFGS: 298 11:18:32 -630.168742 47.856581 BFGS: 299 11:18:32 -631.461752 46.331302 BFGS: 300 11:18:32 -632.714159 44.830586 BFGS: 301 11:18:32 -633.933452 43.349750 BFGS: 302 11:18:32 -635.102834 41.972549 BFGS: 303 11:18:32 -636.249265 40.606905 BFGS: 304 11:18:32 -637.313323 39.595863 BFGS: 305 11:18:32 -638.403104 38.343344 BFGS: 306 11:18:33 -639.344051 38.025750 BFGS: 307 11:18:33 -640.338938 38.348035 BFGS: 308 11:18:33 -641.248594 39.764723 BFGS: 309 11:18:34 -642.177739 40.853928 BFGS: 310 11:18:34 -643.087350 41.791824 BFGS: 311 11:18:35 -644.026792 42.422696 BFGS: 312 11:18:35 -644.993932 42.813342 BFGS: 313 11:18:35 -646.036818 42.853135 BFGS: 314 11:18:35 -647.156628 44.573533 BFGS: 315 11:18:35 -648.415802 46.299003 BFGS: 316 11:18:36 -649.798806 48.226597 BFGS: 317 11:18:36 -651.405367 49.568360 BFGS: 318 11:18:36 -652.998395 51.225225 BFGS: 319 11:18:37 -654.653345 51.565489 BFGS: 320 11:18:37 -656.158395 52.439513 BFGS: 321 11:18:37 -657.707233 52.270050 BFGS: 322 11:18:38 -659.170659 52.118971 BFGS: 323 11:18:38 -660.609167 51.424598 BFGS: 324 11:18:38 -661.972611 50.618248 BFGS: 325 11:18:39 -663.281630 49.569430 BFGS: 326 11:18:39 -664.522371 48.469353 BFGS: 327 11:18:39 -665.708887 47.278698 BFGS: 328 11:18:40 -666.837202 46.089962 BFGS: 329 11:18:40 -667.916245 44.883763 BFGS: 330 11:18:40 -668.946415 43.707992 BFGS: 331 11:18:41 -669.935097 42.552161 BFGS: 332 11:18:41 -670.882703 41.443350 BFGS: 333 11:18:41 -671.794601 40.376726 BFGS: 334 11:18:42 -672.672494 39.369788 BFGS: 335 11:18:42 -673.522541 38.393396 BFGS: 336 11:18:42 -674.346224 37.466749 BFGS: 337 11:18:43 -675.146276 36.602462 BFGS: 338 11:18:43 -675.925772 35.780185 BFGS: 339 11:18:43 -676.688361 35.003111 BFGS: 340 11:18:44 -677.435429 34.266339 BFGS: 341 11:18:44 -678.169909 33.567651 BFGS: 342 11:18:44 -678.891298 32.929783 BFGS: 343 11:18:44 -679.604933 32.308924 BFGS: 344 11:18:45 -680.309617 31.734622 BFGS: 345 11:18:45 -681.009449 31.185632 BFGS: 346 11:18:45 -681.702908 30.673769 BFGS: 347 11:18:45 -682.394720 30.187499 BFGS: 348 11:18:46 -683.080677 29.747650 BFGS: 349 11:18:46 -683.768631 29.308117 BFGS: 350 11:18:46 -684.452202 28.906765 BFGS: 351 11:18:47 -685.139045 28.509292 BFGS: 352 11:18:47 -685.823678 28.137085 BFGS: 353 11:18:47 -686.511350 27.781148 BFGS: 354 11:18:47 -687.199887 27.434853 BFGS: 355 11:18:48 -687.890703 27.129337 BFGS: 356 11:18:48 -688.584037 26.817072 BFGS: 357 11:18:48 -689.280734 26.505842 BFGS: 358 11:18:48 -689.980549 26.189850 BFGS: 359 11:18:48 -690.682471 25.887981 BFGS: 360 11:18:49 -691.387441 25.590618 BFGS: 361 11:18:49 -692.095538 25.277696 BFGS: 362 11:18:49 -692.804968 24.982768 BFGS: 363 11:18:50 -693.517069 24.676230 BFGS: 364 11:18:50 -694.230143 24.377109 BFGS: 365 11:18:50 -694.945191 24.067907 BFGS: 366 11:18:51 -695.661479 23.744814 BFGS: 367 11:18:51 -696.378746 23.808019 BFGS: 368 11:18:51 -697.095853 24.446813 BFGS: 369 11:18:52 -697.813574 25.079692 BFGS: 370 11:18:52 -698.531532 25.703163 BFGS: 371 11:18:52 -699.248978 26.326891 BFGS: 372 11:18:52 -699.966285 26.929067 BFGS: 373 11:18:53 -700.682881 27.528029 BFGS: 374 11:18:53 -701.398849 28.107069 BFGS: 375 11:18:53 -702.113537 28.675903 BFGS: 376 11:18:53 -702.827108 29.229467 BFGS: 377 11:18:53 -703.539356 29.757083 BFGS: 378 11:18:53 -704.248807 30.290935 BFGS: 379 11:18:54 -704.955385 30.782216 BFGS: 380 11:18:54 -705.660879 31.252074 BFGS: 381 11:18:54 -706.363729 31.682068 BFGS: 382 11:18:54 -707.063030 32.100384 BFGS: 383 11:18:54 -707.758531 32.453708 BFGS: 384 11:18:54 -708.449244 32.785691 BFGS: 385 11:18:54 -709.133298 33.044611 BFGS: 386 11:18:54 -709.810339 33.294860 BFGS: 387 11:18:54 -710.478172 33.414615 BFGS: 388 11:18:54 -711.135168 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10.576670 BFGS: 682 11:20:24 -849.781047 10.985392 BFGS: 683 11:20:25 -849.890171 11.363456 BFGS: 684 11:20:25 -850.001257 11.695029 BFGS: 685 11:20:25 -850.112204 12.020805 BFGS: 686 11:20:25 -850.224194 12.324233 BFGS: 687 11:20:26 -850.337038 12.635900 BFGS: 688 11:20:26 -850.449463 12.908955 BFGS: 689 11:20:26 -850.563020 13.156522 BFGS: 690 11:20:27 -850.676260 13.393091 BFGS: 691 11:20:27 -850.788353 13.582135 BFGS: 692 11:20:28 -850.904232 13.732389 BFGS: 693 11:20:28 -851.022684 13.815352 BFGS: 694 11:20:28 -851.146508 13.870350 BFGS: 695 11:20:28 -851.283538 13.861709 BFGS: 696 11:20:28 -851.427523 13.785463 BFGS: 697 11:20:29 -851.576616 13.675359 BFGS: 698 11:20:29 -851.730574 13.576551 BFGS: 699 11:20:29 -851.891909 13.482124 BFGS: 700 11:20:29 -852.065613 13.386212 BFGS: 701 11:20:29 -852.243471 13.287572 BFGS: 702 11:20:30 -852.431386 13.199277 BFGS: 703 11:20:30 -852.618091 13.455900 BFGS: 704 11:20:30 -852.816468 13.754509 BFGS: 705 11:20:30 -853.012213 14.196347 BFGS: 706 11:20:30 -853.247720 14.150033 BFGS: 707 11:20:31 -853.477942 14.221429 BFGS: 708 11:20:31 -853.726601 14.335821 BFGS: 709 11:20:31 -854.000419 14.537207 BFGS: 710 11:20:32 -854.301466 14.765737 BFGS: 711 11:20:32 -854.631606 15.020538 BFGS: 712 11:20:32 -854.996145 15.265937 BFGS: 713 11:20:33 -855.395668 15.536066 BFGS: 714 11:20:33 -855.831139 15.797003 BFGS: 715 11:20:33 -856.304089 16.053591 BFGS: 716 11:20:33 -856.818839 16.301506 BFGS: 717 11:20:34 -857.375377 16.539916 BFGS: 718 11:20:34 -857.977396 16.759086 BFGS: 719 11:20:34 -858.627808 16.952388 BFGS: 720 11:20:34 -859.324691 17.133203 BFGS: 721 11:20:35 -860.071990 17.293499 BFGS: 722 11:20:35 -860.865653 17.425373 BFGS: 723 11:20:35 -861.708407 17.557802 BFGS: 724 11:20:36 -862.600013 17.644352 BFGS: 725 11:20:36 -863.538800 17.720674 BFGS: 726 11:20:36 -864.531794 17.786875 BFGS: 727 11:20:36 -865.569383 17.842678 BFGS: 728 11:20:37 -866.651098 17.892688 BFGS: 729 11:20:37 -867.777997 17.932993 BFGS: 730 11:20:37 -868.950986 17.966113 BFGS: 731 11:20:37 -870.172184 18.000879 BFGS: 732 11:20:37 -871.446165 18.042010 BFGS: 733 11:20:38 -872.776648 18.083370 BFGS: 734 11:20:38 -874.171476 18.138511 BFGS: 735 11:20:38 -875.639438 18.190788 BFGS: 736 11:20:38 -877.194024 18.247866 BFGS: 737 11:20:38 -878.853873 18.312824 BFGS: 738 11:20:38 -880.639965 18.412987 BFGS: 739 11:20:39 -882.581442 18.520666 BFGS: 740 11:20:39 -884.723772 18.667555 BFGS: 741 11:20:39 -887.120101 18.852693 BFGS: 742 11:20:39 -889.823664 19.078213 BFGS: 743 11:20:39 -892.875984 19.344005 BFGS: 744 11:20:39 -896.239998 19.605768 BFGS: 745 11:20:40 -899.609298 19.846088 BFGS: 746 11:20:40 -902.293755 20.216336 BFGS: 747 11:20:40 -904.215694 20.706109 BFGS: 748 11:20:40 -905.794535 21.286693 BFGS: 749 11:20:40 -907.255699 21.792160 BFGS: 750 11:20:40 -908.703432 22.503441 BFGS: 751 11:20:40 -910.192057 23.354523 BFGS: 752 11:20:40 -911.720599 24.137334 BFGS: 753 11:20:40 -913.339172 24.837289 BFGS: 754 11:20:41 -915.114004 25.484613 BFGS: 755 11:20:41 -917.124240 26.073012 BFGS: 756 11:20:41 -919.498317 26.636900 BFGS: 757 11:20:41 -922.413137 27.237386 BFGS: 758 11:20:41 -926.112820 28.025871 BFGS: 759 11:20:41 -930.893269 29.271836 BFGS: 760 11:20:41 -936.827931 31.287985 BFGS: 761 11:20:41 -943.071470 34.024706 BFGS: 762 11:20:41 -945.893074 34.518265 BFGS: 763 11:20:41 -947.732693 30.536834 BFGS: 764 11:20:41 -949.148883 28.370664 BFGS: 765 11:20:42 -950.461399 26.790918 BFGS: 766 11:20:42 -951.550378 24.959829 BFGS: 767 11:20:42 -952.634592 23.453976 BFGS: 768 11:20:42 -953.550923 21.557179 BFGS: 769 11:20:42 -954.409078 19.891587 BFGS: 770 11:20:43 -955.175028 17.922844 BFGS: 771 11:20:43 -955.866557 16.287060 BFGS: 772 11:20:43 -956.507768 14.166211 BFGS: 773 11:20:43 -957.076805 12.855731 BFGS: 774 11:20:43 -957.632889 11.048648 BFGS: 775 11:20:44 -958.130367 10.429878 BFGS: 776 11:20:44 -958.630208 9.647837 BFGS: 777 11:20:44 -959.107720 8.834247 BFGS: 778 11:20:44 -959.591776 7.947756 BFGS: 779 11:20:44 -960.075703 7.092186 BFGS: 780 11:20:45 -960.574261 6.725563 BFGS: 781 11:20:45 -961.084763 7.228825 BFGS: 782 11:20:45 -961.614857 8.277102 BFGS: 783 11:20:45 -962.164516 9.454495 BFGS: 784 11:20:45 -962.741761 10.733176 BFGS: 785 11:20:46 -963.346703 12.091765 BFGS: 786 11:20:46 -963.990579 14.643686 BFGS: 787 11:20:46 -964.685287 17.764546 BFGS: 788 11:20:46 -965.469166 21.139972 BFGS: 789 11:20:46 -966.331816 24.164874 BFGS: 790 11:20:47 -967.123873 25.544298 BFGS: 791 11:20:47 -967.970789 26.206194 BFGS: 792 11:20:47 -968.846518 26.403757 BFGS: 793 11:20:47 -969.730592 26.519421 BFGS: 794 11:20:48 -970.573162 26.336456 BFGS: 795 11:20:48 -971.376364 26.394209 BFGS: 796 11:20:48 -972.123435 26.008942 BFGS: 797 11:20:48 -972.814847 25.990007 BFGS: 798 11:20:49 -973.470807 25.663944 BFGS: 799 11:20:49 -974.069151 25.491621 BFGS: 800 11:20:49 -974.651977 25.220503 BFGS: 801 11:20:49 -975.186228 24.996705 BFGS: 802 11:20:49 -975.713547 24.747290 BFGS: 803 11:20:50 -976.207948 24.505545 BFGS: 804 11:20:50 -976.692755 24.265066 BFGS: 805 11:20:50 -977.157525 24.023352 BFGS: 806 11:20:50 -977.612349 23.787443 BFGS: 807 11:20:50 -978.055301 23.545501 BFGS: 808 11:20:51 -978.487348 23.332835 BFGS: 809 11:20:51 -978.913115 23.079963 BFGS: 810 11:20:51 -979.329385 22.858026 BFGS: 811 11:20:51 -979.739899 22.611970 BFGS: 812 11:20:51 -980.143801 22.377702 BFGS: 813 11:20:51 -980.542657 22.127224 BFGS: 814 11:20:52 -980.933770 21.902204 BFGS: 815 11:20:52 -981.321522 21.925289 BFGS: 816 11:20:52 -981.702408 22.040296 BFGS: 817 11:20:52 -982.076800 22.166967 BFGS: 818 11:20:53 -982.446419 22.272086 BFGS: 819 11:20:53 -982.808404 22.360734 BFGS: 820 11:20:53 -983.165205 22.445174 BFGS: 821 11:20:53 -983.516678 22.512058 BFGS: 822 11:20:53 -983.862699 22.559535 BFGS: 823 11:20:54 -984.202724 22.585553 BFGS: 824 11:20:54 -984.538345 22.582776 BFGS: 825 11:20:54 -984.869774 22.545584 BFGS: 826 11:20:54 -985.199024 22.481073 BFGS: 827 11:20:54 -985.526820 22.384204 BFGS: 828 11:20:54 -985.853869 22.244651 BFGS: 829 11:20:54 -986.179422 22.074280 BFGS: 830 11:20:54 -986.505795 21.871362 BFGS: 831 11:20:55 -986.832529 21.637603 BFGS: 832 11:20:55 -987.158843 21.352134 BFGS: 833 11:20:55 -987.485601 21.066505 BFGS: 834 11:20:55 -987.809492 20.679188 BFGS: 835 11:20:55 -988.136589 20.399382 BFGS: 836 11:20:56 -988.454220 19.809411 BFGS: 837 11:20:56 -988.783695 19.678860 BFGS: 838 11:20:56 -989.089408 18.756917 BFGS: 839 11:20:56 -989.414892 18.516892 BFGS: 840 11:20:56 -989.723912 17.691094 BFGS: 841 11:20:56 -990.039955 17.143244 BFGS: 842 11:20:57 -990.349240 16.404192 BFGS: 843 11:20:57 -990.656766 15.715451 BFGS: 844 11:20:57 -990.956899 14.948778 BFGS: 845 11:20:57 -991.251898 14.177512 BFGS: 846 11:20:57 -991.537756 13.349657 BFGS: 847 11:20:57 -991.814704 12.512332 BFGS: 848 11:20:57 -992.082001 11.951271 BFGS: 849 11:20:58 -992.339251 11.710422 BFGS: 850 11:20:58 -992.585577 11.408169 BFGS: 851 11:20:58 -992.821029 11.057624 BFGS: 852 11:20:58 -993.045292 10.637550 BFGS: 853 11:20:58 -993.259586 10.144800 BFGS: 854 11:20:58 -993.465479 9.566204 BFGS: 855 11:20:59 -993.667303 8.878373 BFGS: 856 11:20:59 -993.873243 8.038432 BFGS: 857 11:20:59 -994.102050 6.916524 BFGS: 858 11:20:59 -994.356176 5.449418 BFGS: 859 11:20:59 -994.596582 5.486479 BFGS: 860 11:21:00 -994.836460 5.129021 BFGS: 861 11:21:00 -994.963916 4.419246 BFGS: 862 11:21:00 -995.046662 3.889777 BFGS: 863 11:21:00 -995.081919 4.258140 BFGS: 864 11:21:00 -995.114140 5.009070 BFGS: 865 11:21:01 -995.137409 5.023612 BFGS: 866 11:21:01 -995.164871 6.265274 BFGS: 867 11:21:01 -995.178190 6.459210 BFGS: 868 11:21:01 -995.190244 7.758297 BFGS: 869 11:21:01 -995.195183 7.878885 BFGS: 870 11:21:02 -995.208474 8.130457 BFGS: 871 11:21:02 -995.219818 8.150076 BFGS: 872 11:21:02 -995.239437 7.868831 BFGS: 873 11:21:02 -995.265296 7.417890 BFGS: 874 11:21:02 -995.304306 6.546793 BFGS: 875 11:21:03 -995.343218 5.755023 BFGS: 876 11:21:03 -995.380027 4.888088 BFGS: 877 11:21:03 -995.410081 4.561418 BFGS: 878 11:21:03 -995.426745 4.743922 BFGS: 879 11:21:03 -995.443756 5.005635 BFGS: 880 11:21:03 -995.461051 4.995562 BFGS: 881 11:21:04 -995.478617 4.933245 BFGS: 882 11:21:04 -995.491575 4.841117 BFGS: 883 11:21:04 -995.500775 5.001092 BFGS: 884 11:21:04 -995.505438 5.270229 BFGS: 885 11:21:04 -995.508988 5.193761 BFGS: 886 11:21:05 -995.510061 5.297855 BFGS: 887 11:21:05 -995.513709 5.269430 BFGS: 888 11:21:05 -995.518212 5.237939 BFGS: 889 11:21:05 -995.529177 5.109104 BFGS: 890 11:21:06 -995.554020 4.789415 BFGS: 891 11:21:06 -995.605988 4.145023 BFGS: 892 11:21:06 -995.676011 3.305173 BFGS: 893 11:21:06 -995.752226 2.997403 BFGS: 894 11:21:06 -995.831759 3.779464 BFGS: 895 11:21:06 -995.877584 4.868431 BFGS: 896 11:21:06 -995.882076 4.805017 BFGS: 897 11:21:06 -995.883823 4.625964 BFGS: 898 11:21:07 -995.884252 4.585057 BFGS: 899 11:21:07 -995.886076 4.394928 BFGS: 900 11:21:07 -995.888523 4.257934 BFGS: 901 11:21:07 -995.894969 4.292290 BFGS: 902 11:21:07 -995.909865 4.461214 BFGS: 903 11:21:07 -995.944025 4.385750 BFGS: 904 11:21:07 -996.003287 3.622533 BFGS: 905 11:21:07 -996.071303 2.071321 BFGS: 906 11:21:07 -996.106819 1.847967 BFGS: 907 11:21:07 -996.113705 2.075561 BFGS: 908 11:21:07 -996.114247 2.102650 BFGS: 909 11:21:07 -996.114381 2.096173 BFGS: 910 11:21:07 -996.114466 2.097314 BFGS: 911 11:21:08 -996.114491 2.098795 BFGS: 912 11:21:08 -996.114711 2.111248 BFGS: 913 11:21:08 -996.115083 2.124491 BFGS: 914 11:21:08 -996.116197 2.146159 BFGS: 915 11:21:08 -996.118880 2.165712 BFGS: 916 11:21:08 -996.125788 2.161417 BFGS: 917 11:21:09 -996.141982 2.058772 BFGS: 918 11:21:09 -996.175091 1.703956 BFGS: 919 11:21:09 -996.223338 1.474797 BFGS: 920 11:21:09 -996.260381 0.899379 BFGS: 921 11:21:09 -996.271868 0.366052 BFGS: 922 11:21:09 -996.272850 0.394867 BFGS: 923 11:21:10 -996.272899 0.412187 BFGS: 924 11:21:10 -996.272916 0.419199 BFGS: 925 11:21:10 -996.272929 0.429826 BFGS: 926 11:21:10 -996.272934 0.432227 BFGS: 927 11:21:10 -996.272971 0.444771 BFGS: 928 11:21:10 -996.273041 0.459664 BFGS: 929 11:21:11 -996.273244 0.488346 BFGS: 930 11:21:11 -996.273749 0.564559 BFGS: 931 11:21:11 -996.275089 0.728844 BFGS: 932 11:21:11 -996.278554 0.990749 BFGS: 933 11:21:11 -996.287551 1.397646 BFGS: 934 11:21:11 -996.305732 1.843403 BFGS: 935 11:21:11 -996.343498 2.317082 BFGS: 936 11:21:12 -996.401131 2.402346 BFGS: 937 11:21:12 -996.464024 1.981922 BFGS: 938 11:21:12 -996.498799 1.481696 BFGS: 939 11:21:12 -996.517946 1.084252 BFGS: 940 11:21:12 -996.530981 0.759841 BFGS: 941 11:21:12 -996.539877 0.529492 BFGS: 942 11:21:12 -996.545996 0.316456 BFGS: 943 11:21:12 -996.550025 0.146065 BFGS: 944 11:21:13 -996.552236 0.044035 BFGS: 945 11:21:13 -996.553177 0.058184 BFGS: 946 11:21:13 -996.553249 0.024157 BFGS: 947 11:21:13 -996.553260 0.008080 BFGS: 948 11:21:13 -996.553262 0.001614 BFGS: 949 11:21:13 -996.553262 0.000674 BFGS: 950 11:21:13 -996.553262 0.000240 BFGS: 951 11:21:13 -996.553262 0.000047 BFGS: 952 11:21:14 -996.553262 0.000008 BFGS: 953 11:21:14 -996.553262 0.000002 BFGS: 954 11:21:14 -996.553262 0.000001 BFGS: 955 11:21:14 -996.553262 0.000000 BFGS: 956 11:21:14 -996.553262 0.000000 BFGS: 957 11:21:14 -996.553262 0.000000 BFGS: 958 11:21:14 -996.553262 0.000000 BFGS: 959 11:21:14 -996.553262 0.000000 Minimization converged after 959 steps. Maximum force component: 5.845168729080606e-09 eV/Angstrom Maximum stress component: 3.212069908845755e-10 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', 'W', 'W', 'W', 'W'] basis = [[3.56844608e-01 1.49699679e-31 1.50718199e-01] [6.43155392e-01 0.00000000e+00 8.49281801e-01] [8.56844608e-01 5.00000000e-01 1.50718199e-01] [1.43155392e-01 5.00000000e-01 8.49281801e-01] [7.62354039e-01 0.00000000e+00 6.51983151e-01] [2.37645961e-01 0.00000000e+00 3.48016849e-01] [2.62354039e-01 5.00000000e-01 6.51983151e-01] [7.37645961e-01 5.00000000e-01 3.48016849e-01] [7.57445904e-01 0.00000000e+00 7.86875886e-01] [2.42554096e-01 2.06835398e-32 2.13124114e-01] [2.57445904e-01 5.00000000e-01 7.86875886e-01] [7.42554096e-01 5.00000000e-01 2.13124114e-01] [3.50849399e-01 0.00000000e+00 2.85617641e-01] [6.49150601e-01 0.00000000e+00 7.14382359e-01] [8.50849399e-01 5.00000000e-01 2.85617641e-01] [1.49150601e-01 5.00000000e-01 7.14382359e-01] [8.70453724e-01 0.00000000e+00 7.18567832e-01] [1.29546276e-01 0.00000000e+00 2.81432168e-01] [3.70453724e-01 5.00000000e-01 7.18567832e-01] [6.29546276e-01 5.00000000e-01 2.81432168e-01] [1.32462309e-01 0.00000000e+00 1.46744508e-01] [8.67537691e-01 8.68299099e-32 8.53255492e-01] [6.32462309e-01 5.00000000e-01 1.46744508e-01] [3.67537691e-01 5.00000000e-01 8.53255492e-01] [7.41900596e-01 8.19150093e-34 2.49248452e-01] [2.58099404e-01 0.00000000e+00 7.50751548e-01] [2.41900596e-01 5.00000000e-01 2.49248452e-01] [7.58099404e-01 5.00000000e-01 7.50751548e-01]] cellpar = Cell([[4.751679559740657, 5.637900259658932e-17, 0.11622662518471638], [-3.4455190738529e-17, 3.761811098242063, 1.9970796043846e-17], [-0.01931898131245171, 1.6456354432879058e-17, 4.562290801139961]]) forces = [[-3.80645726e-09 -4.08687591e-26 1.08141706e-09] [ 3.80645726e-09 4.08687591e-26 -1.08141706e-09] [-3.80645726e-09 -4.08687591e-26 1.08141706e-09] [ 3.80645726e-09 4.08687591e-26 -1.08141706e-09] [-1.25394171e-09 -2.23985518e-26 -2.08717980e-09] [ 1.25394171e-09 2.23985518e-26 2.08717980e-09] [-1.25394171e-09 -2.23985518e-26 -2.08717980e-09] [ 1.25394171e-09 2.23985518e-26 2.08717980e-09] [-4.35545818e-09 -5.38333369e-26 -6.95976137e-10] [ 4.35545818e-09 5.38333369e-26 6.95976137e-10] [-4.35545818e-09 -5.38333369e-26 -6.95976137e-10] [ 4.35545818e-09 5.38333369e-26 6.95976137e-10] [ 1.54647001e-10 -4.36766545e-27 -1.69234255e-09] [-1.54647001e-10 4.36766545e-27 1.69234255e-09] [ 1.54647001e-10 -4.36766545e-27 -1.69234255e-09] [-1.54647001e-10 4.36766545e-27 1.69234255e-09] [ 5.84516873e-09 7.93333989e-26 2.87207982e-09] [-5.84516873e-09 -7.93333989e-26 -2.87207982e-09] [ 5.84516873e-09 7.93333989e-26 2.87207982e-09] [-5.84516873e-09 -7.93333989e-26 -2.87207982e-09] [-5.04834325e-10 -6.87202651e-27 -2.53572410e-10] [ 5.04834325e-10 6.87202651e-27 2.53572410e-10] [-5.04834325e-10 -6.87202651e-27 -2.53572410e-10] [ 5.04834325e-10 6.87202651e-27 2.53572410e-10] [ 5.18952137e-09 6.11372391e-26 7.49457703e-12] [-5.18952137e-09 -6.11372391e-26 -7.49457703e-12] [ 5.18952137e-09 6.11372391e-26 7.49457703e-12] [-5.18952137e-09 -6.11372391e-26 -7.49457703e-12]] stress = [ 6.31927156e-11 1.39965563e-10 -3.21206991e-10 -3.59606652e-26 -1.01752792e-10 -1.00607283e-26] energy per atom = -35.59118792419377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0