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 16:59:57 -329.041245 146.7843 BFGS: 1 16:59:58 -360.222624 59.9311 BFGS: 2 16:59:58 -371.132407 51.8052 BFGS: 3 16:59:59 -372.893912 103.7278 BFGS: 4 16:59:59 -379.059778 55.3567 BFGS: 5 16:59:59 -386.295256 37.4267 BFGS: 6 16:59:59 -390.464488 31.7653 BFGS: 7 16:59:59 -393.975489 27.4524 BFGS: 8 16:59:59 -397.293415 24.3574 BFGS: 9 16:59:59 -400.471124 21.3755 BFGS: 10 16:59:59 -403.585556 18.8177 BFGS: 11 17:00:00 -406.606254 16.3215 BFGS: 12 17:00:00 -409.531236 14.0824 BFGS: 13 17:00:00 -412.333585 11.9044 BFGS: 14 17:00:00 -415.006189 10.2166 BFGS: 15 17:00:00 -417.537679 10.5369 BFGS: 16 17:00:00 -419.921173 10.7946 BFGS: 17 17:00:00 -422.144573 10.9865 BFGS: 18 17:00:00 -424.198078 11.1084 BFGS: 19 17:00:00 -426.065113 11.1444 BFGS: 20 17:00:00 -427.744358 11.1142 BFGS: 21 17:00:00 -429.240262 11.0155 BFGS: 22 17:00:00 -430.577085 10.8799 BFGS: 23 17:00:01 -431.782295 10.7150 BFGS: 24 17:00:01 -432.884983 10.5425 BFGS: 25 17:00:01 -433.905160 10.3726 BFGS: 26 17:00:01 -434.863908 10.2124 BFGS: 27 17:00:01 -435.776581 10.1126 BFGS: 28 17:00:01 -436.657653 10.1067 BFGS: 29 17:00:01 -437.517726 10.0895 BFGS: 30 17:00:02 -438.365879 10.0800 BFGS: 31 17:00:02 -439.208360 10.0631 BFGS: 32 17:00:02 -440.051190 10.4740 BFGS: 33 17:00:02 -440.898475 11.0718 BFGS: 34 17:00:02 -441.752303 11.6593 BFGS: 35 17:00:02 -442.610530 12.2732 BFGS: 36 17:00:03 -443.466340 12.9376 BFGS: 37 17:00:03 -444.320402 13.5894 BFGS: 38 17:00:03 -445.185984 14.2761 BFGS: 39 17:00:03 -446.050938 14.9939 BFGS: 40 17:00:04 -446.910900 15.6984 BFGS: 41 17:00:04 -447.763815 16.4525 BFGS: 42 17:00:04 -448.609205 17.1510 BFGS: 43 17:00:04 -449.446126 17.9420 BFGS: 44 17:00:04 -450.271928 18.6119 BFGS: 45 17:00:05 -451.084992 19.4283 BFGS: 46 17:00:05 -451.885075 20.0707 BFGS: 47 17:00:05 -452.667818 20.8469 BFGS: 48 17:00:05 -453.433359 21.4869 BFGS: 49 17:00:05 -454.179573 22.2065 BFGS: 50 17:00:05 -454.905202 22.8061 BFGS: 51 17:00:05 -455.608317 23.4395 BFGS: 52 17:00:06 -456.287928 23.9960 BFGS: 53 17:00:06 -456.944660 24.5315 BFGS: 54 17:00:06 -457.573492 24.9977 BFGS: 55 17:00:06 -458.182652 25.4611 BFGS: 56 17:00:07 -458.763712 25.8192 BFGS: 57 17:00:07 -459.328593 26.1975 BFGS: 58 17:00:08 -459.867319 26.4898 BFGS: 59 17:00:08 -460.391190 26.7702 BFGS: 60 17:00:08 -460.896210 27.0087 BFGS: 61 17:00:08 -461.389130 27.2195 BFGS: 62 17:00:09 -461.869869 27.4129 BFGS: 63 17:00:10 -462.342705 27.5841 BFGS: 64 17:00:10 -462.808019 27.7444 BFGS: 65 17:00:11 -463.268738 27.8839 BFGS: 66 17:00:11 -463.726231 28.0154 BFGS: 67 17:00:12 -464.181408 28.1427 BFGS: 68 17:00:12 -464.635074 28.2735 BFGS: 69 17:00:12 -465.088251 28.3861 BFGS: 70 17:00:12 -465.541276 28.5084 BFGS: 71 17:00:13 -465.994733 28.6161 BFGS: 72 17:00:13 -466.448953 28.7255 BFGS: 73 17:00:13 -466.903995 28.8362 BFGS: 74 17:00:13 -467.359771 28.9565 BFGS: 75 17:00:13 -467.815694 29.0623 BFGS: 76 17:00:14 -468.272345 29.1722 BFGS: 77 17:00:14 -468.729705 29.2739 BFGS: 78 17:00:14 -469.187683 29.3797 BFGS: 79 17:00:15 -469.646383 29.4777 BFGS: 80 17:00:15 -470.105654 29.5813 BFGS: 81 17:00:15 -470.565615 29.6763 BFGS: 82 17:00:16 -471.026071 29.7781 BFGS: 83 17:00:16 -471.487172 29.8706 BFGS: 84 17:00:16 -471.948930 29.9672 BFGS: 85 17:00:17 -472.411843 30.0603 BFGS: 86 17:00:17 -472.876203 30.1508 BFGS: 87 17:00:17 -473.342386 30.2289 BFGS: 88 17:00:17 -473.808286 30.2841 BFGS: 89 17:00:17 -474.273187 30.3365 BFGS: 90 17:00:18 -474.734809 30.3749 BFGS: 91 17:00:18 -475.190694 30.4073 BFGS: 92 17:00:18 -475.637425 30.4300 BFGS: 93 17:00:18 -476.071642 30.4532 BFGS: 94 17:00:18 -476.491852 30.4711 BFGS: 95 17:00:18 -476.896283 30.4783 BFGS: 96 17:00:18 -477.285729 30.4695 BFGS: 97 17:00:18 -477.662595 30.4769 BFGS: 98 17:00:18 -478.029301 30.4785 BFGS: 99 17:00:19 -478.388912 30.4967 BFGS: 100 17:00:19 -478.742272 30.4943 BFGS: 101 17:00:19 -479.093134 30.5137 BFGS: 102 17:00:20 -479.440617 30.5235 BFGS: 103 17:00:20 -479.786701 30.5491 BFGS: 104 17:00:20 -480.132357 30.5662 BFGS: 105 17:00:21 -480.478579 30.5917 BFGS: 106 17:00:21 -480.824128 30.6201 BFGS: 107 17:00:21 -481.171588 30.6543 BFGS: 108 17:00:22 -481.520910 30.6910 BFGS: 109 17:00:22 -481.871443 30.7382 BFGS: 110 17:00:23 -482.222366 30.7796 BFGS: 111 17:00:23 -482.574819 30.8241 BFGS: 112 17:00:24 -482.928815 30.8667 BFGS: 113 17:00:24 -483.282922 30.9193 BFGS: 114 17:00:24 -483.633974 30.9570 BFGS: 115 17:00:25 -483.985231 31.0046 BFGS: 116 17:00:25 -484.337888 31.0556 BFGS: 117 17:00:26 -484.693141 31.1084 BFGS: 118 17:00:26 -485.047081 31.1642 BFGS: 119 17:00:27 -485.401884 31.2196 BFGS: 120 17:00:27 -485.759329 31.2793 BFGS: 121 17:00:28 -486.115946 31.3386 BFGS: 122 17:00:28 -486.474669 31.3976 BFGS: 123 17:00:28 -486.832260 31.4691 BFGS: 124 17:00:29 -487.192702 31.5181 BFGS: 125 17:00:29 -487.553014 31.5894 BFGS: 126 17:00:30 -487.917683 31.6740 BFGS: 127 17:00:30 -488.286828 31.7680 BFGS: 128 17:00:31 -488.659967 31.8718 BFGS: 129 17:00:31 -489.036559 31.9846 BFGS: 130 17:00:31 -489.416109 32.1087 BFGS: 131 17:00:32 -489.798237 32.2426 BFGS: 132 17:00:32 -490.181214 32.3778 BFGS: 133 17:00:33 -490.565584 32.5334 BFGS: 134 17:00:33 -490.951218 32.7049 BFGS: 135 17:00:33 -491.337262 32.8854 BFGS: 136 17:00:34 -491.722988 33.0789 BFGS: 137 17:00:34 -492.108088 33.2818 BFGS: 138 17:00:35 -492.491983 33.5057 BFGS: 139 17:00:35 -492.874309 33.7360 BFGS: 140 17:00:36 -493.252855 33.9868 BFGS: 141 17:00:36 -493.628249 34.2479 BFGS: 142 17:00:36 -493.996411 34.5241 BFGS: 143 17:00:37 -494.360502 34.8133 BFGS: 144 17:00:37 -494.719111 35.1245 BFGS: 145 17:00:37 -495.071049 35.4427 BFGS: 146 17:00:38 -495.414202 35.7884 BFGS: 147 17:00:38 -495.751200 36.1363 BFGS: 148 17:00:39 -496.082545 36.5305 BFGS: 149 17:00:39 -496.404713 36.9188 BFGS: 150 17:00:39 -496.727619 37.3739 BFGS: 151 17:00:40 -497.057698 37.8689 BFGS: 152 17:00:40 -497.503198 38.5745 BFGS: 153 17:00:40 -498.580307 39.3688 BFGS: 154 17:00:41 -500.306604 41.7113 BFGS: 155 17:00:41 -503.719422 44.8338 BFGS: 156 17:00:42 -508.759380 49.3048 BFGS: 157 17:00:43 -509.813943 57.5638 BFGS: 158 17:00:43 -510.399568 48.7353 BFGS: 159 17:00:43 -511.939212 39.7165 BFGS: 160 17:00:44 -514.288315 39.5886 BFGS: 161 17:00:44 -516.629024 47.5739 BFGS: 162 17:00:45 -517.681409 57.6549 BFGS: 163 17:00:45 -518.146708 57.2476 BFGS: 164 17:00:46 -518.489143 57.2827 BFGS: 165 17:00:46 -518.856874 56.8815 BFGS: 166 17:00:47 -519.232670 56.5279 BFGS: 167 17:00:47 -519.618553 56.1176 BFGS: 168 17:00:48 -520.023236 55.6464 BFGS: 169 17:00:48 -520.428446 55.2279 BFGS: 170 17:00:48 -520.852016 54.7359 BFGS: 171 17:00:48 -521.278134 54.3065 BFGS: 172 17:00:49 -521.715406 53.8524 BFGS: 173 17:00:49 -522.156983 53.4392 BFGS: 174 17:00:49 -522.605362 53.0363 BFGS: 175 17:00:49 -523.058628 52.6611 BFGS: 176 17:00:49 -523.517251 52.3017 BFGS: 177 17:00:49 -523.970523 52.0497 BFGS: 178 17:00:50 -524.437348 51.7452 BFGS: 179 17:00:50 -524.905704 51.5231 BFGS: 180 17:00:50 -525.386298 51.2624 BFGS: 181 17:00:50 -525.867686 51.0570 BFGS: 182 17:00:50 -526.358128 50.8375 BFGS: 183 17:00:51 -526.850537 50.6610 BFGS: 184 17:00:52 -527.351532 50.4696 BFGS: 185 17:00:52 -527.850349 50.3519 BFGS: 186 17:00:53 -528.362016 50.1878 BFGS: 187 17:00:53 -528.874428 50.0894 BFGS: 188 17:00:54 -529.393664 49.9738 BFGS: 189 17:00:54 -529.920633 49.8653 BFGS: 190 17:00:55 -530.454827 49.7546 BFGS: 191 17:00:55 -530.989575 49.6947 BFGS: 192 17:00:55 -531.541114 49.5599 BFGS: 193 17:00:56 -532.085702 49.5289 BFGS: 194 17:00:56 -532.653995 49.3676 BFGS: 195 17:00:56 -533.211134 49.3654 BFGS: 196 17:00:56 -533.793297 49.2087 BFGS: 197 17:00:57 -534.368731 49.1749 BFGS: 198 17:00:57 -534.970266 48.9972 BFGS: 199 17:00:58 -535.560215 48.9888 BFGS: 200 17:00:58 -536.181976 48.7903 BFGS: 201 17:00:58 -536.797375 48.7481 BFGS: 202 17:00:58 -537.434062 48.5945 BFGS: 203 17:00:59 -538.077242 48.4849 BFGS: 204 17:00:59 -538.737204 48.3160 BFGS: 205 17:00:59 -539.405180 48.1738 BFGS: 206 17:00:59 -540.087744 48.0035 BFGS: 207 17:01:00 -540.781334 47.8373 BFGS: 208 17:01:00 -541.487985 47.6525 BFGS: 209 17:01:00 -542.205406 47.4703 BFGS: 210 17:01:01 -542.934284 47.2775 BFGS: 211 17:01:01 -543.672729 47.0877 BFGS: 212 17:01:01 -544.420328 46.8957 BFGS: 213 17:01:01 -545.175376 46.7098 BFGS: 214 17:01:02 -545.936947 46.5336 BFGS: 215 17:01:02 -546.701005 46.3818 BFGS: 216 17:01:02 -547.464807 46.2240 BFGS: 217 17:01:02 -548.226224 46.1100 BFGS: 218 17:01:03 -548.987659 45.9753 BFGS: 219 17:01:03 -549.745544 45.8844 BFGS: 220 17:01:03 -550.501704 45.7888 BFGS: 221 17:01:04 -551.253436 45.7320 BFGS: 222 17:01:04 -552.001635 45.6914 BFGS: 223 17:01:04 -552.744792 45.6786 BFGS: 224 17:01:04 -553.483963 45.6619 BFGS: 225 17:01:05 -554.215578 45.7008 BFGS: 226 17:01:05 -554.943689 45.6961 BFGS: 227 17:01:06 -555.661381 45.8069 BFGS: 228 17:01:06 -556.377526 45.8408 BFGS: 229 17:01:06 -557.080878 46.0153 BFGS: 230 17:01:06 -557.788051 45.9755 BFGS: 231 17:01:06 -558.471600 46.3311 BFGS: 232 17:01:07 -559.174288 46.1416 BFGS: 233 17:01:07 -559.844130 46.5443 BFGS: 234 17:01:07 -560.527391 46.5317 BFGS: 235 17:01:07 -561.194740 46.7839 BFGS: 236 17:01:07 -561.863026 46.9290 BFGS: 237 17:01:07 -562.524567 47.1374 BFGS: 238 17:01:07 -563.183347 47.3365 BFGS: 239 17:01:07 -563.839240 47.5576 BFGS: 240 17:01:07 -564.492784 47.7687 BFGS: 241 17:01:07 -565.142905 48.0223 BFGS: 242 17:01:08 -565.792682 48.2664 BFGS: 243 17:01:08 -566.440817 48.5258 BFGS: 244 17:01:08 -567.087302 48.8085 BFGS: 245 17:01:08 -567.733086 49.1077 BFGS: 246 17:01:08 -568.379354 49.4256 BFGS: 247 17:01:08 -569.024589 49.7583 BFGS: 248 17:01:08 -569.669511 50.1084 BFGS: 249 17:01:08 -570.314797 50.4807 BFGS: 250 17:01:08 -570.959727 50.8769 BFGS: 251 17:01:08 -571.605511 51.2912 BFGS: 252 17:01:08 -572.252310 51.7271 BFGS: 253 17:01:08 -572.899182 52.1811 BFGS: 254 17:01:08 -573.547106 52.6569 BFGS: 255 17:01:09 -574.195642 53.1549 BFGS: 256 17:01:09 -574.845599 53.6809 BFGS: 257 17:01:09 -575.499716 54.2241 BFGS: 258 17:01:09 -576.156465 54.8133 BFGS: 259 17:01:09 -576.821740 55.4254 BFGS: 260 17:01:09 -577.499761 56.0578 BFGS: 261 17:01:09 -578.193857 56.7295 BFGS: 262 17:01:09 -578.911438 57.4121 BFGS: 263 17:01:09 -579.652755 58.1216 BFGS: 264 17:01:09 -580.425453 58.8475 BFGS: 265 17:01:09 -581.234886 59.5927 BFGS: 266 17:01:10 -582.090518 60.3541 BFGS: 267 17:01:10 -583.000316 61.1466 BFGS: 268 17:01:10 -583.975803 61.9660 BFGS: 269 17:01:10 -585.030849 62.8285 BFGS: 270 17:01:10 -586.185098 63.7105 BFGS: 271 17:01:10 -587.460372 64.6352 BFGS: 272 17:01:10 -588.880516 65.6106 BFGS: 273 17:01:10 -590.477652 66.6345 BFGS: 274 17:01:10 -592.248865 67.6986 BFGS: 275 17:01:10 -594.160478 68.7713 BFGS: 276 17:01:10 -596.203168 69.8347 BFGS: 277 17:01:11 -598.312131 70.8637 BFGS: 278 17:01:11 -600.311512 71.7421 BFGS: 279 17:01:11 -602.174572 72.2599 BFGS: 280 17:01:11 -603.867031 72.2239 BFGS: 281 17:01:11 -605.455299 71.7360 BFGS: 282 17:01:11 -607.034499 70.8972 BFGS: 283 17:01:11 -608.598556 69.8124 BFGS: 284 17:01:11 -610.162131 68.5218 BFGS: 285 17:01:12 -611.678750 67.1103 BFGS: 286 17:01:12 -613.180030 65.5661 BFGS: 287 17:01:12 -614.627902 64.0142 BFGS: 288 17:01:12 -616.075786 62.4094 BFGS: 289 17:01:12 -617.499481 60.8818 BFGS: 290 17:01:12 -618.927500 59.3980 BFGS: 291 17:01:12 -620.376811 57.9832 BFGS: 292 17:01:12 -621.825848 56.5897 BFGS: 293 17:01:13 -623.272232 55.1885 BFGS: 294 17:01:13 -624.700616 53.7681 BFGS: 295 17:01:13 -626.108691 52.3242 BFGS: 296 17:01:13 -627.490339 50.8564 BFGS: 297 17:01:13 -628.845706 49.3650 BFGS: 298 17:01:13 -630.168742 47.8566 BFGS: 299 17:01:14 -631.461752 46.3313 BFGS: 300 17:01:14 -632.714159 44.8306 BFGS: 301 17:01:14 -633.933452 43.3497 BFGS: 302 17:01:14 -635.102834 41.9725 BFGS: 303 17:01:14 -636.249265 40.6069 BFGS: 304 17:01:14 -637.313323 39.5959 BFGS: 305 17:01:14 -638.403104 38.3433 BFGS: 306 17:01:14 -639.344051 38.0258 BFGS: 307 17:01:15 -640.338938 38.3480 BFGS: 308 17:01:15 -641.248594 39.7647 BFGS: 309 17:01:15 -642.177739 40.8539 BFGS: 310 17:01:15 -643.087350 41.7918 BFGS: 311 17:01:16 -644.026792 42.4227 BFGS: 312 17:01:16 -644.993932 42.8133 BFGS: 313 17:01:16 -646.036818 42.8531 BFGS: 314 17:01:16 -647.156628 44.5735 BFGS: 315 17:01:16 -648.415802 46.2990 BFGS: 316 17:01:16 -649.798806 48.2266 BFGS: 317 17:01:17 -651.405367 49.5684 BFGS: 318 17:01:17 -652.998395 51.2252 BFGS: 319 17:01:17 -654.653345 51.5655 BFGS: 320 17:01:17 -656.158395 52.4395 BFGS: 321 17:01:17 -657.707233 52.2700 BFGS: 322 17:01:17 -659.170659 52.1190 BFGS: 323 17:01:17 -660.609167 51.4246 BFGS: 324 17:01:18 -661.972611 50.6182 BFGS: 325 17:01:18 -663.281630 49.5694 BFGS: 326 17:01:18 -664.522371 48.4694 BFGS: 327 17:01:19 -665.708887 47.2787 BFGS: 328 17:01:19 -666.837202 46.0900 BFGS: 329 17:01:19 -667.916245 44.8838 BFGS: 330 17:01:20 -668.946415 43.7080 BFGS: 331 17:01:20 -669.935097 42.5522 BFGS: 332 17:01:20 -670.882703 41.4434 BFGS: 333 17:01:21 -671.794601 40.3767 BFGS: 334 17:01:21 -672.672494 39.3698 BFGS: 335 17:01:22 -673.522541 38.3934 BFGS: 336 17:01:22 -674.346224 37.4667 BFGS: 337 17:01:23 -675.146276 36.6025 BFGS: 338 17:01:23 -675.925772 35.7802 BFGS: 339 17:01:23 -676.688361 35.0031 BFGS: 340 17:01:24 -677.435429 34.2663 BFGS: 341 17:01:24 -678.169909 33.5677 BFGS: 342 17:01:24 -678.891298 32.9298 BFGS: 343 17:01:25 -679.604933 32.3089 BFGS: 344 17:01:25 -680.309617 31.7346 BFGS: 345 17:01:26 -681.009449 31.1856 BFGS: 346 17:01:26 -681.702908 30.6738 BFGS: 347 17:01:26 -682.394720 30.1875 BFGS: 348 17:01:27 -683.080677 29.7476 BFGS: 349 17:01:27 -683.768631 29.3081 BFGS: 350 17:01:27 -684.452202 28.9068 BFGS: 351 17:01:28 -685.139045 28.5093 BFGS: 352 17:01:28 -685.823678 28.1371 BFGS: 353 17:01:29 -686.511350 27.7811 BFGS: 354 17:01:29 -687.199887 27.4349 BFGS: 355 17:01:30 -687.890703 27.1293 BFGS: 356 17:01:30 -688.584037 26.8171 BFGS: 357 17:01:30 -689.280734 26.5058 BFGS: 358 17:01:31 -689.980549 26.1898 BFGS: 359 17:01:31 -690.682471 25.8880 BFGS: 360 17:01:32 -691.387441 25.5906 BFGS: 361 17:01:32 -692.095538 25.2777 BFGS: 362 17:01:33 -692.804968 24.9828 BFGS: 363 17:01:33 -693.517069 24.6762 BFGS: 364 17:01:33 -694.230143 24.3771 BFGS: 365 17:01:34 -694.945191 24.0679 BFGS: 366 17:01:34 -695.661479 23.7448 BFGS: 367 17:01:34 -696.378746 23.8080 BFGS: 368 17:01:35 -697.095853 24.4468 BFGS: 369 17:01:35 -697.813574 25.0797 BFGS: 370 17:01:35 -698.531532 25.7032 BFGS: 371 17:01:36 -699.248978 26.3269 BFGS: 372 17:01:36 -699.966285 26.9291 BFGS: 373 17:01:36 -700.682881 27.5280 BFGS: 374 17:01:36 -701.398849 28.1071 BFGS: 375 17:01:37 -702.113537 28.6759 BFGS: 376 17:01:37 -702.827108 29.2295 BFGS: 377 17:01:37 -703.539356 29.7571 BFGS: 378 17:01:38 -704.248807 30.2909 BFGS: 379 17:01:38 -704.955385 30.7822 BFGS: 380 17:01:39 -705.660879 31.2521 BFGS: 381 17:01:39 -706.363729 31.6821 BFGS: 382 17:01:40 -707.063030 32.1004 BFGS: 383 17:01:40 -707.758531 32.4537 BFGS: 384 17:01:41 -708.449244 32.7857 BFGS: 385 17:01:41 -709.133298 33.0446 BFGS: 386 17:01:42 -709.810339 33.2949 BFGS: 387 17:01:42 -710.478172 33.4146 BFGS: 388 17:01:42 -711.135168 33.5501 BFGS: 389 17:01:43 -711.779609 33.4703 BFGS: 390 17:01:43 -712.407946 33.4792 BFGS: 391 17:01:43 -713.019386 33.1070 BFGS: 392 17:01:44 -713.610585 32.9964 BFGS: 393 17:01:44 -714.181113 32.2396 BFGS: 394 17:01:44 -714.730697 32.0259 BFGS: 395 17:01:44 -715.261795 30.8022 BFGS: 396 17:01:45 -715.773809 30.4852 BFGS: 397 17:01:45 -716.275465 28.9974 BFGS: 398 17:01:45 -716.767950 28.3930 BFGS: 399 17:01:46 -717.259786 27.0003 BFGS: 400 17:01:46 -717.753671 26.1235 BFGS: 401 17:01:46 -718.252306 24.9513 BFGS: 402 17:01:46 -718.759815 24.9973 BFGS: 403 17:01:46 -719.274367 25.2685 BFGS: 404 17:01:46 -719.798399 25.5118 BFGS: 405 17:01:46 -720.330423 25.7344 BFGS: 406 17:01:47 -720.873686 25.9340 BFGS: 407 17:01:47 -721.424607 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15.7970 BFGS: 715 17:03:21 -856.304089 16.0536 BFGS: 716 17:03:21 -856.818839 16.3015 BFGS: 717 17:03:21 -857.375377 16.5399 BFGS: 718 17:03:21 -857.977396 16.7591 BFGS: 719 17:03:22 -858.627808 16.9524 BFGS: 720 17:03:22 -859.324691 17.1332 BFGS: 721 17:03:22 -860.071990 17.2935 BFGS: 722 17:03:22 -860.865653 17.4254 BFGS: 723 17:03:22 -861.708407 17.5578 BFGS: 724 17:03:22 -862.600013 17.6444 BFGS: 725 17:03:22 -863.538800 17.7207 BFGS: 726 17:03:22 -864.531794 17.7869 BFGS: 727 17:03:22 -865.569383 17.8427 BFGS: 728 17:03:23 -866.651098 17.8927 BFGS: 729 17:03:23 -867.777997 17.9330 BFGS: 730 17:03:23 -868.950986 17.9661 BFGS: 731 17:03:23 -870.172184 18.0009 BFGS: 732 17:03:23 -871.446165 18.0420 BFGS: 733 17:03:23 -872.776648 18.0834 BFGS: 734 17:03:24 -874.171476 18.1385 BFGS: 735 17:03:24 -875.639438 18.1908 BFGS: 736 17:03:24 -877.194024 18.2479 BFGS: 737 17:03:24 -878.853873 18.3128 BFGS: 738 17:03:24 -880.639965 18.4130 BFGS: 739 17:03:24 -882.581442 18.5207 BFGS: 740 17:03:24 -884.723772 18.6676 BFGS: 741 17:03:25 -887.120101 18.8527 BFGS: 742 17:03:25 -889.823664 19.0782 BFGS: 743 17:03:25 -892.875984 19.3440 BFGS: 744 17:03:25 -896.239998 19.6058 BFGS: 745 17:03:25 -899.609298 19.8461 BFGS: 746 17:03:25 -902.293755 20.2163 BFGS: 747 17:03:25 -904.215694 20.7061 BFGS: 748 17:03:25 -905.794535 21.2867 BFGS: 749 17:03:25 -907.255699 21.7922 BFGS: 750 17:03:25 -908.703432 22.5034 BFGS: 751 17:03:25 -910.192057 23.3545 BFGS: 752 17:03:26 -911.720599 24.1373 BFGS: 753 17:03:26 -913.339172 24.8373 BFGS: 754 17:03:26 -915.114004 25.4846 BFGS: 755 17:03:26 -917.124240 26.0730 BFGS: 756 17:03:26 -919.498317 26.6369 BFGS: 757 17:03:26 -922.413137 27.2374 BFGS: 758 17:03:26 -926.112820 28.0259 BFGS: 759 17:03:26 -930.893269 29.2718 BFGS: 760 17:03:26 -936.827931 31.2880 BFGS: 761 17:03:26 -943.071470 34.0247 BFGS: 762 17:03:26 -945.893074 34.5183 BFGS: 763 17:03:26 -947.732693 30.5368 BFGS: 764 17:03:26 -949.148883 28.3707 BFGS: 765 17:03:26 -950.461399 26.7909 BFGS: 766 17:03:27 -951.550378 24.9598 BFGS: 767 17:03:27 -952.634592 23.4540 BFGS: 768 17:03:27 -953.550923 21.5572 BFGS: 769 17:03:27 -954.409078 19.8916 BFGS: 770 17:03:27 -955.175028 17.9228 BFGS: 771 17:03:27 -955.866557 16.2871 BFGS: 772 17:03:27 -956.507768 14.1662 BFGS: 773 17:03:27 -957.076805 12.8557 BFGS: 774 17:03:27 -957.632889 11.0486 BFGS: 775 17:03:27 -958.130367 10.4299 BFGS: 776 17:03:27 -958.630208 9.6478 BFGS: 777 17:03:27 -959.107720 8.8342 BFGS: 778 17:03:28 -959.591776 7.9478 BFGS: 779 17:03:28 -960.075703 7.0922 BFGS: 780 17:03:28 -960.574261 6.7256 BFGS: 781 17:03:28 -961.084763 7.2288 BFGS: 782 17:03:28 -961.614857 8.2771 BFGS: 783 17:03:28 -962.164516 9.4545 BFGS: 784 17:03:28 -962.741761 10.7332 BFGS: 785 17:03:28 -963.346703 12.0918 BFGS: 786 17:03:28 -963.990579 14.6437 BFGS: 787 17:03:29 -964.685287 17.7645 BFGS: 788 17:03:29 -965.469166 21.1400 BFGS: 789 17:03:29 -966.331816 24.1649 BFGS: 790 17:03:29 -967.123873 25.5443 BFGS: 791 17:03:29 -967.970789 26.2062 BFGS: 792 17:03:29 -968.846518 26.4038 BFGS: 793 17:03:29 -969.730592 26.5194 BFGS: 794 17:03:29 -970.573162 26.3365 BFGS: 795 17:03:29 -971.376364 26.3942 BFGS: 796 17:03:29 -972.123435 26.0089 BFGS: 797 17:03:29 -972.814847 25.9900 BFGS: 798 17:03:30 -973.470807 25.6639 BFGS: 799 17:03:30 -974.069151 25.4916 BFGS: 800 17:03:30 -974.651977 25.2205 BFGS: 801 17:03:30 -975.186228 24.9967 BFGS: 802 17:03:30 -975.713547 24.7473 BFGS: 803 17:03:30 -976.207948 24.5055 BFGS: 804 17:03:30 -976.692755 24.2651 BFGS: 805 17:03:30 -977.157525 24.0234 BFGS: 806 17:03:30 -977.612349 23.7874 BFGS: 807 17:03:31 -978.055301 23.5455 BFGS: 808 17:03:31 -978.487348 23.3328 BFGS: 809 17:03:31 -978.913115 23.0800 BFGS: 810 17:03:31 -979.329385 22.8580 BFGS: 811 17:03:31 -979.739899 22.6120 BFGS: 812 17:03:31 -980.143801 22.3777 BFGS: 813 17:03:31 -980.542657 22.1272 BFGS: 814 17:03:31 -980.933770 21.9022 BFGS: 815 17:03:31 -981.321522 21.9253 BFGS: 816 17:03:31 -981.702408 22.0403 BFGS: 817 17:03:31 -982.076800 22.1670 BFGS: 818 17:03:32 -982.446419 22.2721 BFGS: 819 17:03:32 -982.808404 22.3607 BFGS: 820 17:03:32 -983.165205 22.4452 BFGS: 821 17:03:32 -983.516678 22.5121 BFGS: 822 17:03:32 -983.862699 22.5595 BFGS: 823 17:03:32 -984.202724 22.5856 BFGS: 824 17:03:32 -984.538345 22.5828 BFGS: 825 17:03:32 -984.869774 22.5456 BFGS: 826 17:03:32 -985.199024 22.4811 BFGS: 827 17:03:32 -985.526820 22.3842 BFGS: 828 17:03:32 -985.853869 22.2447 BFGS: 829 17:03:32 -986.179422 22.0743 BFGS: 830 17:03:32 -986.505795 21.8714 BFGS: 831 17:03:33 -986.832529 21.6376 BFGS: 832 17:03:33 -987.158843 21.3521 BFGS: 833 17:03:33 -987.485601 21.0665 BFGS: 834 17:03:33 -987.809492 20.6792 BFGS: 835 17:03:33 -988.136589 20.3994 BFGS: 836 17:03:33 -988.454220 19.8094 BFGS: 837 17:03:33 -988.783695 19.6789 BFGS: 838 17:03:33 -989.089408 18.7569 BFGS: 839 17:03:33 -989.414892 18.5169 BFGS: 840 17:03:34 -989.723912 17.6911 BFGS: 841 17:03:34 -990.039955 17.1432 BFGS: 842 17:03:34 -990.349240 16.4042 BFGS: 843 17:03:34 -990.656766 15.7155 BFGS: 844 17:03:34 -990.956899 14.9488 BFGS: 845 17:03:34 -991.251898 14.1775 BFGS: 846 17:03:34 -991.537756 13.3497 BFGS: 847 17:03:34 -991.814704 12.5123 BFGS: 848 17:03:34 -992.082001 11.9513 BFGS: 849 17:03:34 -992.339251 11.7104 BFGS: 850 17:03:34 -992.585577 11.4082 BFGS: 851 17:03:35 -992.821029 11.0576 BFGS: 852 17:03:35 -993.045292 10.6375 BFGS: 853 17:03:35 -993.259586 10.1448 BFGS: 854 17:03:35 -993.465479 9.5662 BFGS: 855 17:03:35 -993.667303 8.8784 BFGS: 856 17:03:35 -993.873243 8.0384 BFGS: 857 17:03:35 -994.102050 6.9165 BFGS: 858 17:03:35 -994.356176 5.4494 BFGS: 859 17:03:35 -994.596582 5.4865 BFGS: 860 17:03:35 -994.836460 5.1290 BFGS: 861 17:03:35 -994.963916 4.4192 BFGS: 862 17:03:35 -995.046662 3.8898 BFGS: 863 17:03:35 -995.081919 4.2581 BFGS: 864 17:03:36 -995.114140 5.0091 BFGS: 865 17:03:36 -995.137409 5.0236 BFGS: 866 17:03:36 -995.164871 6.2653 BFGS: 867 17:03:36 -995.178190 6.4592 BFGS: 868 17:03:36 -995.190244 7.7583 BFGS: 869 17:03:36 -995.195183 7.8789 BFGS: 870 17:03:36 -995.208474 8.1305 BFGS: 871 17:03:36 -995.219818 8.1501 BFGS: 872 17:03:36 -995.239437 7.8688 BFGS: 873 17:03:36 -995.265296 7.4179 BFGS: 874 17:03:36 -995.304306 6.5468 BFGS: 875 17:03:36 -995.343218 5.7550 BFGS: 876 17:03:36 -995.380027 4.8881 BFGS: 877 17:03:36 -995.410081 4.5614 BFGS: 878 17:03:37 -995.426745 4.7439 BFGS: 879 17:03:37 -995.443756 5.0056 BFGS: 880 17:03:37 -995.461051 4.9956 BFGS: 881 17:03:37 -995.478617 4.9332 BFGS: 882 17:03:37 -995.491575 4.8411 BFGS: 883 17:03:37 -995.500775 5.0011 BFGS: 884 17:03:37 -995.505438 5.2702 BFGS: 885 17:03:37 -995.508988 5.1938 BFGS: 886 17:03:37 -995.510061 5.2979 BFGS: 887 17:03:37 -995.513709 5.2694 BFGS: 888 17:03:37 -995.518212 5.2379 BFGS: 889 17:03:37 -995.529177 5.1091 BFGS: 890 17:03:37 -995.554020 4.7894 BFGS: 891 17:03:37 -995.605988 4.1450 BFGS: 892 17:03:38 -995.676011 3.3052 BFGS: 893 17:03:38 -995.752226 2.9974 BFGS: 894 17:03:38 -995.831759 3.7795 BFGS: 895 17:03:38 -995.877584 4.8684 BFGS: 896 17:03:38 -995.882076 4.8050 BFGS: 897 17:03:38 -995.883823 4.6260 BFGS: 898 17:03:38 -995.884252 4.5851 BFGS: 899 17:03:38 -995.886076 4.3949 BFGS: 900 17:03:38 -995.888523 4.2579 BFGS: 901 17:03:38 -995.894969 4.2923 BFGS: 902 17:03:38 -995.909865 4.4612 BFGS: 903 17:03:38 -995.944025 4.3858 BFGS: 904 17:03:38 -996.003287 3.6225 BFGS: 905 17:03:38 -996.071303 2.0713 BFGS: 906 17:03:39 -996.106819 1.8480 BFGS: 907 17:03:39 -996.113705 2.0756 BFGS: 908 17:03:39 -996.114247 2.1026 BFGS: 909 17:03:39 -996.114381 2.0962 BFGS: 910 17:03:39 -996.114466 2.0973 BFGS: 911 17:03:39 -996.114491 2.0988 BFGS: 912 17:03:39 -996.114711 2.1112 BFGS: 913 17:03:39 -996.115083 2.1245 BFGS: 914 17:03:39 -996.116197 2.1462 BFGS: 915 17:03:39 -996.118880 2.1657 BFGS: 916 17:03:39 -996.125788 2.1614 BFGS: 917 17:03:39 -996.141982 2.0588 BFGS: 918 17:03:39 -996.175091 1.7040 BFGS: 919 17:03:39 -996.223338 1.4748 BFGS: 920 17:03:39 -996.260381 0.8994 BFGS: 921 17:03:40 -996.271868 0.3661 BFGS: 922 17:03:40 -996.272850 0.3949 BFGS: 923 17:03:40 -996.272899 0.4122 BFGS: 924 17:03:40 -996.272916 0.4192 BFGS: 925 17:03:40 -996.272929 0.4298 BFGS: 926 17:03:40 -996.272934 0.4322 BFGS: 927 17:03:40 -996.272971 0.4448 BFGS: 928 17:03:40 -996.273041 0.4597 BFGS: 929 17:03:40 -996.273244 0.4883 BFGS: 930 17:03:40 -996.273749 0.5646 BFGS: 931 17:03:40 -996.275089 0.7288 BFGS: 932 17:03:40 -996.278554 0.9907 BFGS: 933 17:03:40 -996.287551 1.3976 BFGS: 934 17:03:40 -996.305732 1.8434 BFGS: 935 17:03:41 -996.343498 2.3171 BFGS: 936 17:03:41 -996.401131 2.4023 BFGS: 937 17:03:41 -996.464024 1.9819 BFGS: 938 17:03:41 -996.498799 1.4817 BFGS: 939 17:03:41 -996.517946 1.0843 BFGS: 940 17:03:41 -996.530981 0.7598 BFGS: 941 17:03:41 -996.539877 0.5295 BFGS: 942 17:03:41 -996.545996 0.3165 BFGS: 943 17:03:41 -996.550025 0.1461 BFGS: 944 17:03:41 -996.552236 0.0440 BFGS: 945 17:03:41 -996.553177 0.0582 BFGS: 946 17:03:41 -996.553249 0.0242 BFGS: 947 17:03:41 -996.553260 0.0081 BFGS: 948 17:03:41 -996.553262 0.0016 BFGS: 949 17:03:41 -996.553262 0.0007 BFGS: 950 17:03:42 -996.553262 0.0002 BFGS: 951 17:03:42 -996.553262 0.0000 BFGS: 952 17:03:42 -996.553262 0.0000 BFGS: 953 17:03:42 -996.553262 0.0000 BFGS: 954 17:03:42 -996.553262 0.0000 BFGS: 955 17:03:42 -996.553262 0.0000 BFGS: 956 17:03:42 -996.553262 0.0000 BFGS: 957 17:03:42 -996.553262 0.0000 BFGS: 958 17:03:42 -996.553262 0.0000 BFGS: 959 17:03:42 -996.553262 0.0000 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