element(s): ['H', 'Na', 'O'] AFLOW prototype label: A3BC2_oP48_61_3c_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.1701', '1.0030956', '1.8747022', '0.43122511', '0.10460926', '0.86788551', '0.72247611', '0.93183865', '0.6342557', '0.56270766', '0.37729259', '0.79238022', '0.85973277', '0.20059003', '0.93996039', '0.88661157', '0.94672935', '0.6282182', '0.96971341', '0.85503132', '0.87483838'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'Na', 'O', 'O'] representative atom coordinates = [[0.43122511 0.10460926 0.86788551] [0.72247611 0.93183865 0.6342557 ] [0.56270766 0.37729259 0.79238022] [0.85973277 0.20059003 0.93996039] [0.88661157 0.94672935 0.6282182 ] [0.96971341 0.85503132 0.87483838]] spacegroup = 61 cell = [[6.1701, 0, 0], [0, 6.1892, 0], [0, 0, 11.5671]] ========================================= Step Time Energy fmax BFGS: 0 11:13:41 -273.570972 13.162438 BFGS: 1 11:13:42 -278.014466 8.455951 BFGS: 2 11:13:43 -279.930087 10.769056 BFGS: 3 11:13:43 -283.720671 10.359248 BFGS: 4 11:13:44 -286.435795 9.295549 BFGS: 5 11:13:44 -289.423919 9.244612 BFGS: 6 11:13:44 -292.525455 8.948837 BFGS: 7 11:13:45 -295.527023 8.646667 BFGS: 8 11:13:45 -298.417111 8.501248 BFGS: 9 11:13:45 -301.186444 8.509802 BFGS: 10 11:13:46 -303.862327 8.496638 BFGS: 11 11:13:46 -306.485050 8.471999 BFGS: 12 11:13:46 -309.099836 8.447593 BFGS: 13 11:13:47 -311.715146 8.409982 BFGS: 14 11:13:48 -314.342345 8.367712 BFGS: 15 11:13:48 -316.970970 8.325699 BFGS: 16 11:13:49 -319.595744 9.136438 BFGS: 17 11:13:49 -322.206337 10.409066 BFGS: 18 11:13:50 -324.793314 11.781822 BFGS: 19 11:13:50 -327.351417 13.196713 BFGS: 20 11:13:51 -329.866140 14.597903 BFGS: 21 11:13:51 -332.333471 15.845864 BFGS: 22 11:13:51 -334.738238 16.852859 BFGS: 23 11:13:52 -337.088735 17.515209 BFGS: 24 11:13:53 -339.388405 17.915179 BFGS: 25 11:13:53 -341.661104 18.034954 BFGS: 26 11:13:54 -343.884558 18.147324 BFGS: 27 11:13:54 -346.109723 17.921235 BFGS: 28 11:13:55 -348.229370 18.131496 BFGS: 29 11:13:56 -350.368060 17.785606 BFGS: 30 11:13:57 -352.394517 17.791823 BFGS: 31 11:13:58 -354.365735 17.603432 BFGS: 32 11:13:59 -356.241682 17.503837 BFGS: 33 11:14:00 -358.039361 17.358476 BFGS: 34 11:14:01 -359.756363 17.237263 BFGS: 35 11:14:03 -361.409681 17.108412 BFGS: 36 11:14:04 -363.012081 16.991088 BFGS: 37 11:14:05 -364.580795 16.879659 BFGS: 38 11:14:06 -366.131238 16.777475 BFGS: 39 11:14:08 -367.677406 16.685931 BFGS: 40 11:14:09 -369.226824 16.596245 BFGS: 41 11:14:10 -370.776948 16.506577 BFGS: 42 11:14:11 -372.327151 16.414174 BFGS: 43 11:14:12 -373.856192 16.304956 BFGS: 44 11:14:13 -375.331685 16.197685 BFGS: 45 11:14:13 -376.734902 16.097606 BFGS: 46 11:14:14 -378.077928 16.026367 BFGS: 47 11:14:15 -379.390216 15.983540 BFGS: 48 11:14:16 -380.689927 15.962938 BFGS: 49 11:14:16 -381.985265 15.950898 BFGS: 50 11:14:17 -383.282480 15.940246 BFGS: 51 11:14:18 -384.577602 15.926086 BFGS: 52 11:14:19 -385.865048 15.889515 BFGS: 53 11:14:20 -387.134943 15.841007 BFGS: 54 11:14:21 -388.373456 15.764182 BFGS: 55 11:14:22 -389.564406 15.675124 BFGS: 56 11:14:23 -390.701345 15.573468 BFGS: 57 11:14:23 -391.786255 15.465956 BFGS: 58 11:14:24 -392.827304 15.356458 BFGS: 59 11:14:24 -393.834588 15.247764 BFGS: 60 11:14:25 -394.817728 15.140042 BFGS: 61 11:14:26 -395.784609 15.033670 BFGS: 62 11:14:26 -396.740963 14.926721 BFGS: 63 11:14:27 -397.691600 14.819283 BFGS: 64 11:14:27 -398.640361 14.710625 BFGS: 65 11:14:28 -399.594280 14.581987 BFGS: 66 11:14:29 -400.561827 14.456533 BFGS: 67 11:14:29 -401.556242 14.323580 BFGS: 68 11:14:30 -402.594011 14.174472 BFGS: 69 11:14:31 -403.697522 14.003651 BFGS: 70 11:14:31 -404.890886 13.793698 BFGS: 71 11:14:32 -406.204015 13.539291 BFGS: 72 11:14:33 -407.670181 13.231962 BFGS: 73 11:14:34 -409.324399 12.865731 BFGS: 74 11:14:36 -411.202409 12.436825 BFGS: 75 11:14:38 -413.337417 11.942204 BFGS: 76 11:14:39 -415.739639 11.392152 BFGS: 77 11:14:41 -418.356632 10.809546 BFGS: 78 11:14:42 -420.956278 10.259772 BFGS: 79 11:14:43 -423.244764 9.809939 BFGS: 80 11:14:45 -425.177612 9.419361 BFGS: 81 11:14:46 -426.914659 9.084410 BFGS: 82 11:14:47 -428.569590 8.786881 BFGS: 83 11:14:48 -430.190031 8.752990 BFGS: 84 11:14:49 -431.799584 9.556160 BFGS: 85 11:14:50 -433.423641 10.635240 BFGS: 86 11:14:51 -435.100845 11.888885 BFGS: 87 11:14:53 -436.897518 13.386444 BFGS: 88 11:14:54 -438.847215 15.090091 BFGS: 89 11:14:55 -440.697070 16.047216 BFGS: 90 11:14:56 -442.355358 16.123960 BFGS: 91 11:14:57 -443.907313 15.886593 BFGS: 92 11:14:58 -445.381320 15.521021 BFGS: 93 11:14:59 -446.779041 15.144375 BFGS: 94 11:15:00 -448.107547 14.768357 BFGS: 95 11:15:01 -449.375161 14.422183 BFGS: 96 11:15:02 -450.590443 14.100933 BFGS: 97 11:15:03 -451.767036 13.808706 BFGS: 98 11:15:04 -452.916022 13.538084 BFGS: 99 11:15:05 -454.046705 13.294804 BFGS: 100 11:15:07 -455.165515 13.057485 BFGS: 101 11:15:08 -456.277898 12.839537 BFGS: 102 11:15:09 -457.389238 12.624890 BFGS: 103 11:15:10 -458.501349 12.439240 BFGS: 104 11:15:11 -459.613212 12.222844 BFGS: 105 11:15:12 -460.728606 12.127848 BFGS: 106 11:15:13 -461.799606 11.277530 BFGS: 107 11:15:14 -462.925268 11.056353 BFGS: 108 11:15:15 -464.063498 10.973140 BFGS: 109 11:15:16 -465.207346 10.878722 BFGS: 110 11:15:18 -466.358899 10.818709 BFGS: 111 11:15:19 -467.516953 10.779615 BFGS: 112 11:15:20 -468.681753 10.763945 BFGS: 113 11:15:21 -469.851185 10.771338 BFGS: 114 11:15:22 -471.024306 10.797358 BFGS: 115 11:15:23 -472.198947 10.844344 BFGS: 116 11:15:24 -473.374304 10.906652 BFGS: 117 11:15:25 -474.548631 10.985520 BFGS: 118 11:15:26 -475.720611 11.076691 BFGS: 119 11:15:27 -476.888651 11.180333 BFGS: 120 11:15:28 -478.051995 11.293616 BFGS: 121 11:15:29 -479.209883 11.415265 BFGS: 122 11:15:30 -480.361464 11.543726 BFGS: 123 11:15:31 -481.506241 11.675918 BFGS: 124 11:15:32 -482.643979 11.816210 BFGS: 125 11:15:33 -483.777542 11.954382 BFGS: 126 11:15:34 -484.902569 12.095965 BFGS: 127 11:15:35 -486.021812 12.233670 BFGS: 128 11:15:36 -487.134146 12.375259 BFGS: 129 11:15:37 -488.241161 12.507743 BFGS: 130 11:15:38 -489.341162 12.642076 BFGS: 131 11:15:39 -490.437319 12.767064 BFGS: 132 11:15:39 -491.529326 12.889544 BFGS: 133 11:15:40 -492.619140 12.999321 BFGS: 134 11:15:41 -493.706587 13.102830 BFGS: 135 11:15:42 -494.794551 13.192929 BFGS: 136 11:15:43 -495.883331 13.272541 BFGS: 137 11:15:44 -496.975935 13.334205 BFGS: 138 11:15:45 -498.073600 13.380302 BFGS: 139 11:15:46 -499.180353 13.406875 BFGS: 140 11:15:47 -500.299183 13.407235 BFGS: 141 11:15:48 -501.433168 13.379467 BFGS: 142 11:15:49 -502.585754 13.321118 BFGS: 143 11:15:50 -503.761661 13.230616 BFGS: 144 11:15:51 -504.965152 13.098867 BFGS: 145 11:15:51 -506.199852 12.928598 BFGS: 146 11:15:53 -507.470563 12.718632 BFGS: 147 11:15:55 -508.782432 12.466929 BFGS: 148 11:15:57 -510.139298 12.177512 BFGS: 149 11:15:59 -511.546657 11.849712 BFGS: 150 11:16:00 -513.009768 11.490326 BFGS: 151 11:16:01 -514.535052 11.097955 BFGS: 152 11:16:02 -516.130930 10.940123 BFGS: 153 11:16:03 -517.806407 10.965689 BFGS: 154 11:16:03 -519.572790 10.997860 BFGS: 155 11:16:03 -521.442099 11.030478 BFGS: 156 11:16:04 -523.436435 11.070071 BFGS: 157 11:16:05 -525.575894 11.115363 BFGS: 158 11:16:06 -527.893498 11.165552 BFGS: 159 11:16:07 -530.431235 11.223578 BFGS: 160 11:16:08 -533.247299 11.290360 BFGS: 161 11:16:09 -536.413341 11.366942 BFGS: 162 11:16:10 -540.033175 11.456581 BFGS: 163 11:16:12 -544.231324 12.432912 BFGS: 164 11:16:13 -549.168127 14.201035 BFGS: 165 11:16:15 -555.093635 16.452639 BFGS: 166 11:16:16 -562.505448 19.040698 BFGS: 167 11:16:18 -572.969597 19.819441 BFGS: 168 11:16:18 -580.591242 23.524895 BFGS: 169 11:16:19 -582.540055 20.065558 BFGS: 170 11:16:21 -584.015238 19.369495 BFGS: 171 11:16:23 -585.416435 18.747872 BFGS: 172 11:16:26 -586.787054 18.318220 BFGS: 173 11:16:28 -588.137580 17.939187 BFGS: 174 11:16:30 -589.478798 17.587577 BFGS: 175 11:16:32 -590.810364 17.287130 BFGS: 176 11:16:35 -592.140241 16.975133 BFGS: 177 11:16:37 -593.461742 16.722633 BFGS: 178 11:16:39 -594.786128 16.424599 BFGS: 179 11:16:41 -596.106739 16.201913 BFGS: 180 11:16:43 -597.432478 15.918148 BFGS: 181 11:16:44 -598.754198 15.726062 BFGS: 182 11:16:44 -600.084596 15.452039 BFGS: 183 11:16:44 -601.413708 15.273204 BFGS: 184 11:16:46 -602.752163 15.009656 BFGS: 185 11:16:46 -604.090042 14.844094 BFGS: 186 11:16:47 -605.437967 14.585963 BFGS: 187 11:16:49 -606.785287 14.432986 BFGS: 188 11:16:50 -608.142762 14.172038 BFGS: 189 11:16:52 -609.498745 14.028744 BFGS: 190 11:16:53 -610.864136 13.752598 BFGS: 191 11:16:54 -612.225765 13.620141 BFGS: 192 11:16:54 -613.593707 13.311208 BFGS: 193 11:16:55 -614.952878 13.190933 BFGS: 194 11:16:56 -616.315233 12.823791 BFGS: 195 11:16:56 -617.664103 12.681613 BFGS: 196 11:16:57 -619.009256 12.295846 BFGS: 197 11:16:58 -620.343092 12.031761 BFGS: 198 11:16:58 -621.662240 11.661349 BFGS: 199 11:16:59 -622.972327 11.254897 BFGS: 200 11:17:00 -624.259800 10.871123 BFGS: 201 11:17:00 -625.522729 10.357988 BFGS: 202 11:17:01 -626.688328 9.978590 BFGS: 203 11:17:01 -627.778984 9.468128 BFGS: 204 11:17:02 -628.791130 9.131113 BFGS: 205 11:17:03 -629.746282 8.672085 BFGS: 206 11:17:04 -630.641241 8.387777 BFGS: 207 11:17:05 -631.496390 7.995158 BFGS: 208 11:17:05 -632.307220 7.760437 BFGS: 209 11:17:07 -633.090637 7.571137 BFGS: 210 11:17:08 -633.841664 7.484131 BFGS: 211 11:17:09 -634.573475 7.380358 BFGS: 212 11:17:10 -635.282149 7.304297 BFGS: 213 11:17:11 -635.976585 7.219645 BFGS: 214 11:17:13 -636.655062 7.153121 BFGS: 215 11:17:14 -637.322848 7.082996 BFGS: 216 11:17:15 -637.978583 7.029586 BFGS: 217 11:17:16 -638.626046 7.118056 BFGS: 218 11:17:17 -639.264754 7.205775 BFGS: 219 11:17:17 -639.896356 7.294567 BFGS: 220 11:17:18 -640.521161 7.376740 BFGS: 221 11:17:19 -641.140224 7.457767 BFGS: 222 11:17:20 -641.754157 7.534997 BFGS: 223 11:17:20 -642.363899 7.612982 BFGS: 224 11:17:21 -642.969771 7.689470 BFGS: 225 11:17:22 -643.572498 7.764467 BFGS: 226 11:17:23 -644.172759 7.836994 BFGS: 227 11:17:23 -644.772145 7.909054 BFGS: 228 11:17:24 -645.371162 7.979928 BFGS: 229 11:17:25 -645.973060 8.048259 BFGS: 230 11:17:26 -646.576526 8.115337 BFGS: 231 11:17:27 -647.182589 8.181557 BFGS: 232 11:17:28 -647.792405 8.246356 BFGS: 233 11:17:29 -648.407290 8.310104 BFGS: 234 11:17:29 -649.028953 8.376964 BFGS: 235 11:17:30 -649.659180 8.439398 BFGS: 236 11:17:31 -650.298936 8.501651 BFGS: 237 11:17:31 -650.951026 8.560951 BFGS: 238 11:17:32 -651.617368 8.617937 BFGS: 239 11:17:32 -652.301091 8.679139 BFGS: 240 11:17:32 -653.003787 8.733385 BFGS: 241 11:17:32 -653.729616 8.786782 BFGS: 242 11:17:33 -654.482057 8.844579 BFGS: 243 11:17:33 -655.266168 8.892781 BFGS: 244 11:17:34 -656.085872 8.992164 BFGS: 245 11:17:36 -656.948346 9.253868 BFGS: 246 11:17:37 -657.859316 9.546835 BFGS: 247 11:17:38 -658.828583 9.841702 BFGS: 248 11:17:39 -659.863460 10.184107 BFGS: 249 11:17:40 -660.979915 10.512366 BFGS: 250 11:17:41 -662.187635 10.934594 BFGS: 251 11:17:42 -663.531643 11.241180 BFGS: 252 11:17:43 -664.861089 11.620466 BFGS: 253 11:17:43 -666.353108 12.078695 BFGS: 254 11:17:44 -668.011379 12.554844 BFGS: 255 11:17:45 -669.856476 13.088023 BFGS: 256 11:17:46 -671.723957 13.589047 BFGS: 257 11:17:47 -673.576930 14.110826 BFGS: 258 11:17:48 -675.416534 14.574936 BFGS: 259 11:17:49 -677.247058 15.079668 BFGS: 260 11:17:50 -679.061801 15.512514 BFGS: 261 11:17:51 -680.852821 16.021881 BFGS: 262 11:17:52 -682.630548 16.410456 BFGS: 263 11:17:53 -684.365121 16.988595 BFGS: 264 11:17:54 -686.086607 16.930114 BFGS: 265 11:17:55 -687.813635 17.207114 BFGS: 266 11:17:56 -689.467296 17.722942 BFGS: 267 11:17:57 -691.122119 17.980534 BFGS: 268 11:17:58 -692.765750 18.259867 BFGS: 269 11:17:59 -694.398926 18.523288 BFGS: 270 11:18:00 -696.018925 18.755417 BFGS: 271 11:18:02 -697.627314 18.949378 BFGS: 272 11:18:03 -699.230385 19.091826 BFGS: 273 11:18:04 -700.830661 19.170857 BFGS: 274 11:18:05 -702.437037 19.165592 BFGS: 275 11:18:06 -704.031660 19.055327 BFGS: 276 11:18:07 -705.600807 18.825846 BFGS: 277 11:18:08 -707.151695 18.460897 BFGS: 278 11:18:08 -708.691896 17.955758 BFGS: 279 11:18:09 -710.232186 17.310790 BFGS: 280 11:18:10 -711.780182 16.528491 BFGS: 281 11:18:11 -713.213285 15.711142 BFGS: 282 11:18:11 -714.386904 15.009094 BFGS: 283 11:18:12 -715.369114 14.432430 BFGS: 284 11:18:13 -716.217662 13.968453 BFGS: 285 11:18:13 -716.977933 13.589817 BFGS: 286 11:18:14 -717.680792 13.806060 BFGS: 287 11:18:15 -718.345758 14.249370 BFGS: 288 11:18:16 -718.986158 14.642567 BFGS: 289 11:18:17 -719.610334 14.991910 BFGS: 290 11:18:17 -720.224423 15.303246 BFGS: 291 11:18:18 -720.832437 15.581782 BFGS: 292 11:18:19 -721.437492 15.832723 BFGS: 293 11:18:20 -722.041277 16.056418 BFGS: 294 11:18:21 -722.645926 16.261726 BFGS: 295 11:18:22 -723.253135 16.446917 BFGS: 296 11:18:23 -723.864242 16.616528 BFGS: 297 11:18:24 -724.480474 16.768379 BFGS: 298 11:18:25 -725.103158 16.907513 BFGS: 299 11:18:26 -725.732631 17.030887 BFGS: 300 11:18:27 -726.370342 17.143157 BFGS: 301 11:18:28 -727.017936 17.241916 BFGS: 302 11:18:29 -727.676926 17.328114 BFGS: 303 11:18:30 -728.349002 17.399980 BFGS: 304 11:18:31 -729.036088 17.456386 BFGS: 305 11:18:31 -729.739942 17.496039 BFGS: 306 11:18:32 -730.463001 17.514533 BFGS: 307 11:18:32 -731.207869 17.507552 BFGS: 308 11:18:33 -731.977226 17.467790 BFGS: 309 11:18:34 -732.773618 17.384623 BFGS: 310 11:18:34 -733.598376 17.243650 BFGS: 311 11:18:35 -734.451960 17.028263 BFGS: 312 11:18:35 -735.328691 16.733351 BFGS: 313 11:18:36 -736.222337 16.353599 BFGS: 314 11:18:36 -737.121086 15.889424 BFGS: 315 11:18:37 -738.012799 15.354127 BFGS: 316 11:18:38 -738.885151 14.769325 BFGS: 317 11:18:38 -739.728333 14.163499 BFGS: 318 11:18:39 -740.536601 13.551103 BFGS: 319 11:18:39 -741.306692 12.951198 BFGS: 320 11:18:40 -742.039475 12.366810 BFGS: 321 11:18:40 -742.735299 11.805873 BFGS: 322 11:18:41 -743.397770 11.262163 BFGS: 323 11:18:42 -744.026835 10.728475 BFGS: 324 11:18:42 -744.627786 10.216546 BFGS: 325 11:18:43 -745.198930 9.729884 BFGS: 326 11:18:43 -745.747928 9.361174 BFGS: 327 11:18:44 -746.269949 9.238789 BFGS: 328 11:18:44 -746.774133 9.060238 BFGS: 329 11:18:45 -747.254427 9.079789 BFGS: 330 11:18:46 -747.720205 8.887287 BFGS: 331 11:18:46 -748.165206 8.889778 BFGS: 332 11:18:47 -748.599065 8.718342 BFGS: 333 11:18:47 -749.016118 8.684571 BFGS: 334 11:18:48 -749.424351 8.538163 BFGS: 335 11:18:48 -749.820658 8.477858 BFGS: 336 11:18:49 -750.211106 8.350171 BFGS: 337 11:18:50 -750.594385 8.274064 BFGS: 338 11:18:50 -750.975274 8.161545 BFGS: 339 11:18:51 -751.354003 8.079412 BFGS: 340 11:18:51 -751.735320 7.980501 BFGS: 341 11:18:52 -752.119594 7.902975 BFGS: 342 11:18:52 -752.511423 7.821319 BFGS: 343 11:18:53 -752.910797 7.757538 BFGS: 344 11:18:54 -753.321962 7.698346 BFGS: 345 11:18:54 -753.742847 7.654544 BFGS: 346 11:18:55 -754.174709 7.616583 BFGS: 347 11:18:55 -754.611553 7.584135 BFGS: 348 11:18:56 -755.040582 7.536870 BFGS: 349 11:18:56 -755.428107 7.417848 BFGS: 350 11:18:57 -755.758863 7.305621 BFGS: 351 11:18:57 -756.070027 7.127382 BFGS: 352 11:18:58 -756.390111 6.979770 BFGS: 353 11:18:59 -756.719279 7.298855 BFGS: 354 11:18:59 -757.065328 7.604105 BFGS: 355 11:19:00 -757.435996 7.955025 BFGS: 356 11:19:00 -757.839369 8.144639 BFGS: 357 11:19:01 -758.270508 8.368931 BFGS: 358 11:19:01 -758.753054 8.332919 BFGS: 359 11:19:02 -759.293060 8.301216 BFGS: 360 11:19:03 -760.016053 7.846454 BFGS: 361 11:19:03 -760.668455 7.623692 BFGS: 362 11:19:04 -761.951699 7.177196 BFGS: 363 11:19:04 -763.252072 7.331129 BFGS: 364 11:19:05 -764.622988 8.008446 BFGS: 365 11:19:05 -766.093600 8.758252 BFGS: 366 11:19:06 -767.708408 9.592546 BFGS: 367 11:19:07 -769.473519 10.488551 BFGS: 368 11:19:07 -771.394508 11.437661 BFGS: 369 11:19:08 -773.291719 12.337741 BFGS: 370 11:19:08 -775.031429 13.105863 BFGS: 371 11:19:09 -776.530045 13.691676 BFGS: 372 11:19:09 -777.820367 14.111011 BFGS: 373 11:19:10 -779.000961 14.433621 BFGS: 374 11:19:11 -780.128087 14.982048 BFGS: 375 11:19:11 -781.246490 15.546454 BFGS: 376 11:19:12 -782.364270 16.158750 BFGS: 377 11:19:12 -783.507221 16.790793 BFGS: 378 11:19:13 -784.669435 17.423603 BFGS: 379 11:19:14 -785.850186 18.046214 BFGS: 380 11:19:14 -787.027324 18.600096 BFGS: 381 11:19:15 -788.213640 19.049065 BFGS: 382 11:19:15 -789.362658 19.414278 BFGS: 383 11:19:16 -790.518619 19.652415 BFGS: 384 11:19:16 -791.576841 19.870573 BFGS: 385 11:19:17 -792.684139 19.910550 BFGS: 386 11:19:17 -793.604099 20.049969 BFGS: 387 11:19:18 -794.610823 19.974455 BFGS: 388 11:19:19 -795.461593 19.992776 BFGS: 389 11:19:19 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-838.849441 2.449062 BFGS: 688 11:22:11 -838.968164 1.935483 BFGS: 689 11:22:12 -839.062392 2.945197 BFGS: 690 11:22:12 -839.130326 2.532345 BFGS: 691 11:22:13 -839.206031 2.899881 BFGS: 692 11:22:13 -839.252306 3.358333 BFGS: 693 11:22:14 -839.263454 3.807269 BFGS: 694 11:22:15 -839.267047 3.873959 BFGS: 695 11:22:15 -839.270378 3.983526 BFGS: 696 11:22:16 -839.271514 3.871692 BFGS: 697 11:22:16 -839.272198 3.795197 BFGS: 698 11:22:17 -839.272599 3.728923 BFGS: 699 11:22:17 -839.272862 3.687311 BFGS: 700 11:22:18 -839.273065 3.652838 BFGS: 701 11:22:19 -839.273197 3.641102 BFGS: 702 11:22:19 -839.273286 3.634301 BFGS: 703 11:22:20 -839.273332 3.639273 BFGS: 704 11:22:20 -839.273371 3.647302 BFGS: 705 11:22:21 -839.273386 3.650563 BFGS: 706 11:22:21 -839.273396 3.653407 BFGS: 707 11:22:22 -839.273400 3.654139 BFGS: 708 11:22:23 -839.273402 3.655323 BFGS: 709 11:22:23 -839.273402 3.655491 BFGS: 710 11:22:24 -839.273402 3.655788 BFGS: 711 11:22:24 -839.273402 3.655868 BFGS: 712 11:22:25 -839.273402 3.655983 BFGS: 713 11:22:25 -839.273402 3.655963 BFGS: 714 11:22:26 -839.273402 3.655851 BFGS: 715 11:22:27 -839.273402 3.655699 BFGS: 716 11:22:27 -839.273402 3.655389 BFGS: 717 11:22:28 -839.273403 3.654897 BFGS: 718 11:22:28 -839.273403 3.654067 BFGS: 719 11:22:29 -839.273405 3.652717 BFGS: 720 11:22:29 -839.273411 3.650507 BFGS: 721 11:22:30 -839.273424 3.646899 BFGS: 722 11:22:31 -839.273459 3.640986 BFGS: 723 11:22:31 -839.273551 3.631239 BFGS: 724 11:22:32 -839.273792 3.615593 BFGS: 725 11:22:33 -839.274427 3.589760 BFGS: 726 11:22:33 -839.275914 3.548902 BFGS: 727 11:22:34 -839.280464 3.456768 BFGS: 728 11:22:34 -839.291584 3.303266 BFGS: 729 11:22:35 -839.320300 2.997402 BFGS: 730 11:22:35 -839.380675 2.545615 BFGS: 731 11:22:36 -839.471280 2.469250 BFGS: 732 11:22:36 -839.591676 2.279274 BFGS: 733 11:22:37 -839.727175 1.883696 BFGS: 734 11:22:38 -839.843166 1.335392 BFGS: 735 11:22:38 -839.926638 0.606490 BFGS: 736 11:22:39 -839.949808 0.237130 BFGS: 737 11:22:39 -839.951286 0.100855 BFGS: 738 11:22:40 -839.951682 0.007737 BFGS: 739 11:22:40 -839.951692 0.005454 BFGS: 740 11:22:41 -839.951693 0.001566 BFGS: 741 11:22:41 -839.951693 0.000214 BFGS: 742 11:22:42 -839.951693 0.000166 BFGS: 743 11:22:42 -839.951693 0.000025 BFGS: 744 11:22:43 -839.951693 0.000015 BFGS: 745 11:22:44 -839.951693 0.000003 BFGS: 746 11:22:44 -839.951693 0.000001 BFGS: 747 11:22:45 -839.951693 0.000000 BFGS: 748 11:22:46 -839.951693 0.000000 BFGS: 749 11:22:47 -839.951693 0.000000 BFGS: 750 11:22:47 -839.951693 0.000000 BFGS: 751 11:22:48 -839.951693 0.000000 Minimization converged after 751 steps. Maximum force component: 8.190075716109477e-09 eV/Angstrom Maximum stress component: 6.952432487599231e-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', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.41240145 0.11811425 0.01904581] [0.08759855 0.88188575 0.51904581] [0.58759855 0.61811425 0.48095419] [0.91240145 0.38188575 0.98095419] [0.58759855 0.88188575 0.98095419] [0.91240145 0.11811425 0.48095419] [0.41240145 0.38188575 0.51904581] [0.08759855 0.61811425 0.01904581] [0.73828742 0.91143307 0.58152794] [0.76171258 0.08856693 0.08152794] [0.26171258 0.41143307 0.91847206] [0.23828742 0.58856693 0.41847206] [0.26171258 0.08856693 0.41847206] [0.23828742 0.91143307 0.91847206] [0.73828742 0.58856693 0.08152794] [0.76171258 0.41143307 0.58152794] [0.46107184 0.1215513 0.94378243] [0.03892816 0.8784487 0.44378243] [0.53892816 0.6215513 0.55621757] [0.96107184 0.3784487 0.05621757] [0.53892816 0.8784487 0.05621757] [0.96107184 0.1215513 0.55621757] [0.46107184 0.3784487 0.44378243] [0.03892816 0.6215513 0.94378243] [0.90317851 0.0065652 0.83218023] [0.59682149 0.9934348 0.33218023] [0.09682149 0.5065652 0.66781977] [0.40317851 0.4934348 0.16781977] [0.09682149 0.9934348 0.16781977] [0.40317851 0.0065652 0.66781977] [0.90317851 0.4934348 0.33218023] [0.59682149 0.5065652 0.83218023] [0.90603755 0.91612048 0.53120364] [0.59396245 0.08387952 0.03120364] [0.09396245 0.41612048 0.96879636] [0.40603755 0.58387952 0.46879636] [0.09396245 0.08387952 0.46879636] [0.40603755 0.91612048 0.96879636] [0.90603755 0.58387952 0.03120364] [0.59396245 0.41612048 0.53120364] [0.21441504 0.69044801 0.93506129] [0.28558496 0.30955199 0.43506129] [0.78558496 0.19044801 0.56493871] [0.71441504 0.80955199 0.06493871] [0.78558496 0.30955199 0.06493871] [0.71441504 0.69044801 0.56493871] [0.21441504 0.80955199 0.43506129] [0.28558496 0.19044801 0.93506129]] cellpar = Cell([[5.254391290462716, -1.361818792601055e-35, 0.0], [1.0405771050760008e-34, 4.414443471461199, 0.0], [0.0, 0.0, 7.502587586614449]]) forces = [[ 5.77554835e-10 -6.62124083e-09 3.69422736e-10] [-5.77554835e-10 6.62124083e-09 3.69422736e-10] [-5.77554835e-10 -6.62124083e-09 -3.69422736e-10] [ 5.77554835e-10 6.62124083e-09 -3.69422736e-10] [-5.77554835e-10 6.62124083e-09 -3.69422736e-10] [ 5.77554835e-10 -6.62124083e-09 -3.69422736e-10] [ 5.77554835e-10 6.62124083e-09 3.69422736e-10] [-5.77554835e-10 -6.62124083e-09 3.69422736e-10] [ 8.19007572e-09 -6.67299136e-09 -1.21237562e-09] [-8.19007572e-09 6.67299136e-09 -1.21237562e-09] [-8.19007572e-09 -6.67299136e-09 1.21237562e-09] [ 8.19007572e-09 6.67299136e-09 1.21237562e-09] [-8.19007572e-09 6.67299136e-09 1.21237562e-09] [ 8.19007572e-09 -6.67299136e-09 1.21237562e-09] [ 8.19007572e-09 6.67299136e-09 -1.21237562e-09] [-8.19007572e-09 -6.67299136e-09 -1.21237562e-09] [ 2.86324240e-09 4.27670864e-11 -1.33238736e-10] [-2.86324240e-09 -4.27670864e-11 -1.33238736e-10] [-2.86324240e-09 4.27670864e-11 1.33238736e-10] [ 2.86324240e-09 -4.27670864e-11 1.33238736e-10] [-2.86324240e-09 -4.27670864e-11 1.33238736e-10] [ 2.86324240e-09 4.27670864e-11 1.33238736e-10] [ 2.86324240e-09 -4.27670864e-11 -1.33238736e-10] [-2.86324240e-09 4.27670864e-11 -1.33238736e-10] [ 4.32147531e-10 -6.02832356e-10 -6.28796814e-09] [-4.32147531e-10 6.02832356e-10 -6.28796814e-09] [-4.32147531e-10 -6.02832356e-10 6.28796814e-09] [ 4.32147531e-10 6.02832356e-10 6.28796814e-09] [-4.32147531e-10 6.02832356e-10 6.28796814e-09] [ 4.32147531e-10 -6.02832356e-10 6.28796814e-09] [ 4.32147531e-10 6.02832356e-10 -6.28796814e-09] [-4.32147531e-10 -6.02832356e-10 -6.28796814e-09] [-7.91983060e-09 6.99578233e-09 -3.20111892e-09] [ 7.91983060e-09 -6.99578233e-09 -3.20111892e-09] [ 7.91983060e-09 6.99578233e-09 3.20111892e-09] [-7.91983060e-09 -6.99578233e-09 3.20111892e-09] [ 7.91983060e-09 -6.99578233e-09 3.20111892e-09] [-7.91983060e-09 6.99578233e-09 3.20111892e-09] [-7.91983060e-09 -6.99578233e-09 -3.20111892e-09] [ 7.91983060e-09 6.99578233e-09 -3.20111892e-09] [ 7.75589618e-10 7.51676205e-09 -1.64184665e-09] [-7.75589618e-10 -7.51676205e-09 -1.64184665e-09] [-7.75589618e-10 7.51676205e-09 1.64184665e-09] [ 7.75589618e-10 -7.51676205e-09 1.64184665e-09] [-7.75589618e-10 -7.51676205e-09 1.64184665e-09] [ 7.75589618e-10 7.51676205e-09 1.64184665e-09] [ 7.75589618e-10 -7.51676205e-09 -1.64184665e-09] [-7.75589618e-10 7.51676205e-09 -1.64184665e-09]] stress = [ 5.10337026e-10 6.95243249e-10 -2.09942631e-10 0.00000000e+00 0.00000000e+00 -4.62145020e-46] energy per atom = -17.498993605947305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0