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 13:50:03 -273.570972 13.1624 BFGS: 1 13:50:03 -278.014466 8.4560 BFGS: 2 13:50:03 -279.930087 10.7691 BFGS: 3 13:50:03 -283.720671 10.3592 BFGS: 4 13:50:03 -286.435795 9.2955 BFGS: 5 13:50:03 -289.423919 9.2446 BFGS: 6 13:50:03 -292.525455 8.9488 BFGS: 7 13:50:03 -295.527023 8.6467 BFGS: 8 13:50:04 -298.417111 8.5012 BFGS: 9 13:50:04 -301.186444 8.5098 BFGS: 10 13:50:04 -303.862327 8.4966 BFGS: 11 13:50:04 -306.485050 8.4720 BFGS: 12 13:50:04 -309.099836 8.4476 BFGS: 13 13:50:04 -311.715146 8.4100 BFGS: 14 13:50:04 -314.342345 8.3677 BFGS: 15 13:50:04 -316.970970 8.3257 BFGS: 16 13:50:04 -319.595744 9.1364 BFGS: 17 13:50:05 -322.206337 10.4091 BFGS: 18 13:50:05 -324.793314 11.7818 BFGS: 19 13:50:05 -327.351417 13.1967 BFGS: 20 13:50:05 -329.866140 14.5979 BFGS: 21 13:50:06 -332.333471 15.8459 BFGS: 22 13:50:06 -334.738238 16.8529 BFGS: 23 13:50:06 -337.088735 17.5152 BFGS: 24 13:50:06 -339.388405 17.9152 BFGS: 25 13:50:06 -341.661104 18.0350 BFGS: 26 13:50:06 -343.884558 18.1473 BFGS: 27 13:50:07 -346.109723 17.9212 BFGS: 28 13:50:07 -348.229370 18.1315 BFGS: 29 13:50:07 -350.368060 17.7856 BFGS: 30 13:50:07 -352.394517 17.7918 BFGS: 31 13:50:08 -354.365735 17.6034 BFGS: 32 13:50:08 -356.241682 17.5038 BFGS: 33 13:50:08 -358.039361 17.3585 BFGS: 34 13:50:08 -359.756363 17.2373 BFGS: 35 13:50:09 -361.409681 17.1084 BFGS: 36 13:50:09 -363.012081 16.9911 BFGS: 37 13:50:09 -364.580795 16.8797 BFGS: 38 13:50:10 -366.131238 16.7775 BFGS: 39 13:50:10 -367.677406 16.6859 BFGS: 40 13:50:10 -369.226824 16.5962 BFGS: 41 13:50:10 -370.776948 16.5066 BFGS: 42 13:50:11 -372.327151 16.4142 BFGS: 43 13:50:11 -373.856192 16.3050 BFGS: 44 13:50:11 -375.331685 16.1977 BFGS: 45 13:50:11 -376.734902 16.0976 BFGS: 46 13:50:11 -378.077928 16.0264 BFGS: 47 13:50:12 -379.390216 15.9835 BFGS: 48 13:50:12 -380.689927 15.9629 BFGS: 49 13:50:12 -381.985265 15.9509 BFGS: 50 13:50:12 -383.282480 15.9402 BFGS: 51 13:50:12 -384.577602 15.9261 BFGS: 52 13:50:13 -385.865048 15.8895 BFGS: 53 13:50:13 -387.134943 15.8410 BFGS: 54 13:50:13 -388.373456 15.7642 BFGS: 55 13:50:14 -389.564406 15.6751 BFGS: 56 13:50:14 -390.701345 15.5735 BFGS: 57 13:50:14 -391.786255 15.4660 BFGS: 58 13:50:14 -392.827304 15.3565 BFGS: 59 13:50:15 -393.834588 15.2478 BFGS: 60 13:50:15 -394.817728 15.1400 BFGS: 61 13:50:15 -395.784609 15.0337 BFGS: 62 13:50:15 -396.740963 14.9267 BFGS: 63 13:50:16 -397.691600 14.8193 BFGS: 64 13:50:16 -398.640361 14.7106 BFGS: 65 13:50:16 -399.594280 14.5820 BFGS: 66 13:50:16 -400.561827 14.4565 BFGS: 67 13:50:16 -401.556242 14.3236 BFGS: 68 13:50:17 -402.594011 14.1745 BFGS: 69 13:50:17 -403.697522 14.0037 BFGS: 70 13:50:17 -404.890886 13.7937 BFGS: 71 13:50:17 -406.204015 13.5393 BFGS: 72 13:50:17 -407.670181 13.2320 BFGS: 73 13:50:17 -409.324399 12.8657 BFGS: 74 13:50:17 -411.202409 12.4368 BFGS: 75 13:50:17 -413.337417 11.9422 BFGS: 76 13:50:18 -415.739639 11.3922 BFGS: 77 13:50:18 -418.356632 10.8095 BFGS: 78 13:50:18 -420.956278 10.2598 BFGS: 79 13:50:18 -423.244764 9.8099 BFGS: 80 13:50:18 -425.177612 9.4194 BFGS: 81 13:50:18 -426.914659 9.0844 BFGS: 82 13:50:19 -428.569590 8.7869 BFGS: 83 13:50:19 -430.190031 8.7530 BFGS: 84 13:50:19 -431.799584 9.5562 BFGS: 85 13:50:19 -433.423641 10.6352 BFGS: 86 13:50:19 -435.100845 11.8889 BFGS: 87 13:50:20 -436.897518 13.3864 BFGS: 88 13:50:20 -438.847215 15.0901 BFGS: 89 13:50:20 -440.697070 16.0472 BFGS: 90 13:50:20 -442.355358 16.1240 BFGS: 91 13:50:20 -443.907313 15.8866 BFGS: 92 13:50:20 -445.381320 15.5210 BFGS: 93 13:50:21 -446.779041 15.1444 BFGS: 94 13:50:21 -448.107547 14.7684 BFGS: 95 13:50:21 -449.375161 14.4222 BFGS: 96 13:50:21 -450.590443 14.1009 BFGS: 97 13:50:22 -451.767036 13.8087 BFGS: 98 13:50:22 -452.916022 13.5381 BFGS: 99 13:50:22 -454.046705 13.2948 BFGS: 100 13:50:22 -455.165515 13.0575 BFGS: 101 13:50:23 -456.277898 12.8395 BFGS: 102 13:50:23 -457.389238 12.6249 BFGS: 103 13:50:23 -458.501349 12.4392 BFGS: 104 13:50:23 -459.613212 12.2228 BFGS: 105 13:50:24 -460.728606 12.1278 BFGS: 106 13:50:24 -461.799606 11.2775 BFGS: 107 13:50:24 -462.925268 11.0564 BFGS: 108 13:50:25 -464.063498 10.9731 BFGS: 109 13:50:25 -465.207346 10.8787 BFGS: 110 13:50:26 -466.358899 10.8187 BFGS: 111 13:50:26 -467.516953 10.7796 BFGS: 112 13:50:26 -468.681753 10.7639 BFGS: 113 13:50:26 -469.851185 10.7713 BFGS: 114 13:50:27 -471.024306 10.7974 BFGS: 115 13:50:27 -472.198947 10.8443 BFGS: 116 13:50:27 -473.374304 10.9067 BFGS: 117 13:50:28 -474.548631 10.9855 BFGS: 118 13:50:28 -475.720611 11.0767 BFGS: 119 13:50:28 -476.888651 11.1803 BFGS: 120 13:50:28 -478.051995 11.2936 BFGS: 121 13:50:28 -479.209883 11.4153 BFGS: 122 13:50:29 -480.361463 11.5437 BFGS: 123 13:50:29 -481.506241 11.6759 BFGS: 124 13:50:29 -482.643979 11.8162 BFGS: 125 13:50:29 -483.777542 11.9544 BFGS: 126 13:50:29 -484.902569 12.0960 BFGS: 127 13:50:30 -486.021812 12.2337 BFGS: 128 13:50:30 -487.134146 12.3753 BFGS: 129 13:50:30 -488.241161 12.5077 BFGS: 130 13:50:30 -489.341162 12.6421 BFGS: 131 13:50:31 -490.437319 12.7671 BFGS: 132 13:50:31 -491.529325 12.8895 BFGS: 133 13:50:31 -492.619140 12.9993 BFGS: 134 13:50:32 -493.706586 13.1028 BFGS: 135 13:50:32 -494.794550 13.1929 BFGS: 136 13:50:32 -495.883330 13.2725 BFGS: 137 13:50:33 -496.975934 13.3342 BFGS: 138 13:50:33 -498.073599 13.3803 BFGS: 139 13:50:33 -499.180352 13.4069 BFGS: 140 13:50:34 -500.299183 13.4072 BFGS: 141 13:50:34 -501.433168 13.3795 BFGS: 142 13:50:34 -502.585753 13.3211 BFGS: 143 13:50:35 -503.761660 13.2306 BFGS: 144 13:50:35 -504.965152 13.0989 BFGS: 145 13:50:36 -506.199851 12.9286 BFGS: 146 13:50:36 -507.470562 12.7186 BFGS: 147 13:50:36 -508.782432 12.4669 BFGS: 148 13:50:37 -510.139297 12.1775 BFGS: 149 13:50:37 -511.546656 11.8497 BFGS: 150 13:50:37 -513.009768 11.4903 BFGS: 151 13:50:38 -514.535051 11.0980 BFGS: 152 13:50:38 -516.130929 10.9401 BFGS: 153 13:50:38 -517.806406 10.9657 BFGS: 154 13:50:39 -519.572790 10.9979 BFGS: 155 13:50:39 -521.442099 11.0305 BFGS: 156 13:50:39 -523.436435 11.0701 BFGS: 157 13:50:40 -525.575893 11.1154 BFGS: 158 13:50:40 -527.893497 11.1656 BFGS: 159 13:50:40 -530.431234 11.2236 BFGS: 160 13:50:41 -533.247297 11.2904 BFGS: 161 13:50:41 -536.413340 11.3669 BFGS: 162 13:50:42 -540.033173 11.4566 BFGS: 163 13:50:42 -544.231322 12.4329 BFGS: 164 13:50:42 -549.168125 14.2010 BFGS: 165 13:50:43 -555.093633 16.4526 BFGS: 166 13:50:43 -562.505446 19.0407 BFGS: 167 13:50:43 -572.969595 19.8194 BFGS: 168 13:50:44 -580.591241 23.5249 BFGS: 169 13:50:44 -582.540053 20.0656 BFGS: 170 13:50:44 -584.015237 19.3695 BFGS: 171 13:50:45 -585.416433 18.7479 BFGS: 172 13:50:45 -586.787053 18.3182 BFGS: 173 13:50:45 -588.137579 17.9392 BFGS: 174 13:50:46 -589.478797 17.5876 BFGS: 175 13:50:46 -590.810363 17.2871 BFGS: 176 13:50:46 -592.140240 16.9751 BFGS: 177 13:50:47 -593.461741 16.7226 BFGS: 178 13:50:47 -594.786127 16.4246 BFGS: 179 13:50:47 -596.106738 16.2019 BFGS: 180 13:50:47 -597.432477 15.9181 BFGS: 181 13:50:48 -598.754197 15.7261 BFGS: 182 13:50:48 -600.084595 15.4520 BFGS: 183 13:50:48 -601.413707 15.2732 BFGS: 184 13:50:49 -602.752162 15.0097 BFGS: 185 13:50:49 -604.090041 14.8441 BFGS: 186 13:50:50 -605.437966 14.5860 BFGS: 187 13:50:50 -606.785286 14.4330 BFGS: 188 13:50:50 -608.142762 14.1720 BFGS: 189 13:50:51 -609.498745 14.0287 BFGS: 190 13:50:51 -610.864135 13.7526 BFGS: 191 13:50:52 -612.225764 13.6201 BFGS: 192 13:50:52 -613.593706 13.3112 BFGS: 193 13:50:52 -614.952878 13.1909 BFGS: 194 13:50:52 -616.315233 12.8238 BFGS: 195 13:50:52 -617.664103 12.6816 BFGS: 196 13:50:53 -619.009256 12.2958 BFGS: 197 13:50:53 -620.343091 12.0318 BFGS: 198 13:50:53 -621.662240 11.6613 BFGS: 199 13:50:53 -622.972327 11.2549 BFGS: 200 13:50:53 -624.259800 10.8711 BFGS: 201 13:50:54 -625.522729 10.3580 BFGS: 202 13:50:54 -626.688329 9.9786 BFGS: 203 13:50:54 -627.778984 9.4681 BFGS: 204 13:50:54 -628.791131 9.1311 BFGS: 205 13:50:55 -629.746283 8.6721 BFGS: 206 13:50:55 -630.641241 8.3878 BFGS: 207 13:50:55 -631.496391 7.9952 BFGS: 208 13:50:56 -632.307221 7.7604 BFGS: 209 13:50:56 -633.090638 7.5711 BFGS: 210 13:50:56 -633.841665 7.4841 BFGS: 211 13:50:56 -634.573475 7.3804 BFGS: 212 13:50:56 -635.282149 7.3043 BFGS: 213 13:50:57 -635.976585 7.2196 BFGS: 214 13:50:57 -636.655063 7.1531 BFGS: 215 13:50:57 -637.322848 7.0830 BFGS: 216 13:50:58 -637.978584 7.0296 BFGS: 217 13:50:58 -638.626046 7.1181 BFGS: 218 13:50:58 -639.264754 7.2058 BFGS: 219 13:50:59 -639.896357 7.2946 BFGS: 220 13:50:59 -640.521161 7.3767 BFGS: 221 13:50:59 -641.140225 7.4578 BFGS: 222 13:51:00 -641.754157 7.5350 BFGS: 223 13:51:00 -642.363900 7.6130 BFGS: 224 13:51:00 -642.969771 7.6895 BFGS: 225 13:51:01 -643.572499 7.7645 BFGS: 226 13:51:01 -644.172759 7.8370 BFGS: 227 13:51:01 -644.772146 7.9091 BFGS: 228 13:51:02 -645.371162 7.9799 BFGS: 229 13:51:02 -645.973060 8.0483 BFGS: 230 13:51:02 -646.576527 8.1153 BFGS: 231 13:51:03 -647.182590 8.1816 BFGS: 232 13:51:03 -647.792406 8.2464 BFGS: 233 13:51:03 -648.407290 8.3101 BFGS: 234 13:51:03 -649.028953 8.3770 BFGS: 235 13:51:04 -649.659180 8.4394 BFGS: 236 13:51:04 -650.298936 8.5017 BFGS: 237 13:51:04 -650.951026 8.5610 BFGS: 238 13:51:05 -651.617368 8.6179 BFGS: 239 13:51:05 -652.301091 8.6791 BFGS: 240 13:51:06 -653.003787 8.7334 BFGS: 241 13:51:06 -653.729616 8.7868 BFGS: 242 13:51:06 -654.482057 8.8446 BFGS: 243 13:51:07 -655.266168 8.8928 BFGS: 244 13:51:07 -656.085872 8.9922 BFGS: 245 13:51:07 -656.948346 9.2539 BFGS: 246 13:51:08 -657.859316 9.5468 BFGS: 247 13:51:08 -658.828583 9.8417 BFGS: 248 13:51:08 -659.863460 10.1841 BFGS: 249 13:51:09 -660.979915 10.5124 BFGS: 250 13:51:09 -662.187635 10.9346 BFGS: 251 13:51:09 -663.531643 11.2412 BFGS: 252 13:51:10 -664.861084 11.6205 BFGS: 253 13:51:10 -666.353114 12.0787 BFGS: 254 13:51:10 -668.011394 12.5548 BFGS: 255 13:51:10 -669.856500 13.0880 BFGS: 256 13:51:11 -671.723978 13.5890 BFGS: 257 13:51:11 -673.576949 14.1108 BFGS: 258 13:51:12 -675.416551 14.5749 BFGS: 259 13:51:12 -677.247074 15.0797 BFGS: 260 13:51:12 -679.061814 15.5125 BFGS: 261 13:51:12 -680.852834 16.0219 BFGS: 262 13:51:13 -682.630556 16.4105 BFGS: 263 13:51:13 -684.365151 16.9885 BFGS: 264 13:51:13 -686.086818 16.9325 BFGS: 265 13:51:14 -687.813735 17.2091 BFGS: 266 13:51:14 -689.467130 17.7254 BFGS: 267 13:51:14 -691.121950 17.9798 BFGS: 268 13:51:15 -692.764819 18.2608 BFGS: 269 13:51:15 -694.397934 18.5250 BFGS: 270 13:51:16 -696.018396 18.7568 BFGS: 271 13:51:16 -697.628058 18.9495 BFGS: 272 13:51:16 -699.233497 19.0892 BFGS: 273 13:51:16 -700.837669 19.1638 BFGS: 274 13:51:17 -702.449890 19.1518 BFGS: 275 13:51:17 -704.057539 19.0313 BFGS: 276 13:51:17 -705.643978 18.7868 BFGS: 277 13:51:18 -707.217060 18.4005 BFGS: 278 13:51:18 -708.785194 17.8698 BFGS: 279 13:51:18 -710.360227 17.1850 BFGS: 280 13:51:18 -711.947245 16.3592 BFGS: 281 13:51:19 -713.257655 15.6022 BFGS: 282 13:51:19 -714.323572 14.9741 BFGS: 283 13:51:19 -715.218980 14.4687 BFGS: 284 13:51:19 -716.002976 14.0653 BFGS: 285 13:51:20 -716.718587 13.7346 BFGS: 286 13:51:20 -717.391783 14.0758 BFGS: 287 13:51:20 -718.037890 14.4956 BFGS: 288 13:51:20 -718.667322 14.8692 BFGS: 289 13:51:21 -719.286719 15.2001 BFGS: 290 13:51:21 -719.900557 15.4960 BFGS: 291 13:51:22 -720.512128 15.7616 BFGS: 292 13:51:22 -721.123951 16.0014 BFGS: 293 13:51:22 -721.737300 16.2157 BFGS: 294 13:51:22 -722.354115 16.4127 BFGS: 295 13:51:22 -722.976046 16.5905 BFGS: 296 13:51:22 -723.604479 16.7532 BFGS: 297 13:51:23 -724.240880 16.8985 BFGS: 298 13:51:23 -724.887030 17.0303 BFGS: 299 13:51:23 -725.543424 17.1467 BFGS: 300 13:51:23 -726.212584 17.2496 BFGS: 301 13:51:23 -726.896701 17.3368 BFGS: 302 13:51:23 -727.598452 17.4075 BFGS: 303 13:51:24 -728.320910 17.4580 BFGS: 304 13:51:24 -729.067601 17.4849 BFGS: 305 13:51:25 -729.842447 17.4807 BFGS: 306 13:51:25 -730.649916 17.4351 BFGS: 307 13:51:25 -731.494009 17.3325 BFGS: 308 13:51:25 -732.376741 17.1557 BFGS: 309 13:51:26 -733.296532 16.8869 BFGS: 310 13:51:26 -734.243423 16.5144 BFGS: 311 13:51:26 -735.186454 16.0607 BFGS: 312 13:51:27 -736.079864 15.5594 BFGS: 313 13:51:27 -736.942400 15.0243 BFGS: 314 13:51:27 -737.786741 14.4657 BFGS: 315 13:51:28 -738.618146 13.8982 BFGS: 316 13:51:28 -739.441664 13.3236 BFGS: 317 13:51:29 -740.228674 12.7668 BFGS: 318 13:51:29 -740.973408 12.2378 BFGS: 319 13:51:29 -741.678888 11.7334 BFGS: 320 13:51:29 -742.347923 11.2561 BFGS: 321 13:51:29 -742.984496 10.7900 BFGS: 322 13:51:30 -743.590425 10.3335 BFGS: 323 13:51:30 -744.168502 9.8882 BFGS: 324 13:51:30 -744.721556 9.6256 BFGS: 325 13:51:31 -745.251199 9.5671 BFGS: 326 13:51:31 -745.759896 9.4712 BFGS: 327 13:51:31 -746.248564 9.4157 BFGS: 328 13:51:32 -746.720536 9.2939 BFGS: 329 13:51:32 -747.174628 9.2583 BFGS: 330 13:51:32 -747.616400 9.0935 BFGS: 331 13:51:33 -748.041415 9.1023 BFGS: 332 13:51:33 -748.458908 8.8797 BFGS: 333 13:51:34 -748.860974 8.9241 BFGS: 334 13:51:34 -749.259176 8.7030 BFGS: 335 13:51:34 -749.646175 8.7051 BFGS: 336 13:51:34 -750.032603 8.5439 BFGS: 337 13:51:35 -750.414621 8.4978 BFGS: 338 13:51:35 -750.799467 8.3809 BFGS: 339 13:51:35 -751.186365 8.3156 BFGS: 340 13:51:35 -751.580419 8.2275 BFGS: 341 13:51:36 -751.982090 8.1650 BFGS: 342 13:51:36 -752.395432 8.1013 BFGS: 343 13:51:36 -752.819952 8.0562 BFGS: 344 13:51:36 -753.257789 8.0185 BFGS: 345 13:51:37 -753.705343 7.9932 BFGS: 346 13:51:37 -754.157867 7.9694 BFGS: 347 13:51:37 -754.605054 7.9279 BFGS: 348 13:51:38 -755.017542 7.8324 BFGS: 349 13:51:38 -755.379200 7.7175 BFGS: 350 13:51:38 -755.702345 7.5677 BFGS: 351 13:51:39 -756.021870 7.3982 BFGS: 352 13:51:39 -756.346441 7.2510 BFGS: 353 13:51:39 -756.690694 7.5274 BFGS: 354 13:51:40 -757.050724 7.8985 BFGS: 355 13:51:40 -757.441531 8.1251 BFGS: 356 13:51:40 -757.858162 8.3929 BFGS: 357 13:51:40 -758.309502 8.5077 BFGS: 358 13:51:41 -758.797680 8.5779 BFGS: 359 13:51:41 -759.342773 8.4480 BFGS: 360 13:51:42 -760.001278 8.1691 BFGS: 361 13:51:42 -760.738649 7.7629 BFGS: 362 13:51:42 -761.474140 7.3448 BFGS: 363 13:51:43 -762.643591 7.0122 BFGS: 364 13:51:43 -763.714610 6.8958 BFGS: 365 13:51:43 -764.496435 6.4479 BFGS: 366 13:51:44 -765.987226 7.2864 BFGS: 367 13:51:44 -767.578577 9.2089 BFGS: 368 13:51:44 -768.821146 9.4418 BFGS: 369 13:51:44 -769.989662 9.7210 BFGS: 370 13:51:45 -771.054673 9.9869 BFGS: 371 13:51:45 -772.017445 10.1994 BFGS: 372 13:51:45 -772.909655 10.3367 BFGS: 373 13:51:46 -773.780659 10.4327 BFGS: 374 13:51:46 -774.652565 10.4667 BFGS: 375 13:51:47 -775.561834 10.4677 BFGS: 376 13:51:47 -776.531595 10.4318 BFGS: 377 13:51:47 -777.579335 10.3503 BFGS: 378 13:51:48 -778.743089 10.2361 BFGS: 379 13:51:48 -780.049672 10.0985 BFGS: 380 13:51:48 -781.517511 9.9821 BFGS: 381 13:51:49 -783.126343 9.9565 BFGS: 382 13:51:49 -784.775864 10.1101 BFGS: 383 13:51:49 -786.196010 10.3944 BFGS: 384 13:51:50 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13:51:58 -811.674447 4.7721 BFGS: 411 13:51:58 -812.085075 4.5914 BFGS: 412 13:51:58 -812.477345 4.3992 BFGS: 413 13:51:58 -812.854667 4.1981 BFGS: 414 13:51:59 -813.214431 3.9900 BFGS: 415 13:51:59 -813.559323 3.7728 BFGS: 416 13:52:00 -813.885575 3.5516 BFGS: 417 13:52:00 -814.196707 3.3279 BFGS: 418 13:52:00 -814.488210 3.1494 BFGS: 419 13:52:01 -814.763907 3.2044 BFGS: 420 13:52:01 -815.015434 3.2473 BFGS: 421 13:52:02 -815.241209 3.2099 BFGS: 422 13:52:02 -815.447003 3.1800 BFGS: 423 13:52:02 -815.632177 3.0514 BFGS: 424 13:52:03 -815.801686 2.9504 BFGS: 425 13:52:03 -815.955660 2.7166 BFGS: 426 13:52:03 -816.099870 2.5408 BFGS: 427 13:52:04 -816.235601 2.2575 BFGS: 428 13:52:04 -816.372172 2.2048 BFGS: 429 13:52:04 -816.515252 2.1057 BFGS: 430 13:52:05 -816.695919 2.3537 BFGS: 431 13:52:05 -816.936923 2.5277 BFGS: 432 13:52:05 -817.170324 2.4952 BFGS: 433 13:52:06 -817.333663 2.4434 BFGS: 434 13:52:06 -817.455409 2.4688 BFGS: 435 13:52:07 -817.557342 2.4854 BFGS: 436 13:52:07 -817.653083 2.5804 BFGS: 437 13:52:08 -817.756927 2.6636 BFGS: 438 13:52:08 -817.879544 2.7822 BFGS: 439 13:52:09 -818.031116 2.8622 BFGS: 440 13:52:09 -818.219593 2.9224 BFGS: 441 13:52:09 -818.459117 2.9262 BFGS: 442 13:52:09 -818.644354 2.9814 BFGS: 443 13:52:10 -818.800985 3.0124 BFGS: 444 13:52:10 -818.942045 3.0066 BFGS: 445 13:52:10 -819.071848 2.9986 BFGS: 446 13:52:11 -819.191721 3.0379 BFGS: 447 13:52:11 -819.302402 3.0702 BFGS: 448 13:52:12 -819.404658 3.0993 BFGS: 449 13:52:12 -819.499671 3.1308 BFGS: 450 13:52:12 -819.589083 3.1656 BFGS: 451 13:52:12 -819.674734 3.2053 BFGS: 452 13:52:13 -819.758403 3.2541 BFGS: 453 13:52:13 -819.841546 3.3107 BFGS: 454 13:52:14 -819.926929 3.3713 BFGS: 455 13:52:14 -820.014744 3.4382 BFGS: 456 13:52:15 -820.108437 3.5152 BFGS: 457 13:52:15 -820.208741 3.5953 BFGS: 458 13:52:15 -820.318032 3.6840 BFGS: 459 13:52:16 -820.437303 3.7775 BFGS: 460 13:52:16 -820.570420 3.8785 BFGS: 461 13:52:16 -820.717953 3.9796 BFGS: 462 13:52:16 -820.875215 4.0805 BFGS: 463 13:52:16 -821.029553 4.1582 BFGS: 464 13:52:17 -821.184528 4.2349 BFGS: 465 13:52:17 -821.337976 4.2856 BFGS: 466 13:52:18 -821.494372 4.3479 BFGS: 467 13:52:18 -821.647450 4.3724 BFGS: 468 13:52:18 -821.804725 4.4228 BFGS: 469 13:52:19 -821.957465 4.4367 BFGS: 470 13:52:19 -822.114033 4.4699 BFGS: 471 13:52:19 -822.267988 4.7195 BFGS: 472 13:52:20 -822.424681 4.9018 BFGS: 473 13:52:20 -822.580809 5.0916 BFGS: 474 13:52:20 -822.738251 5.2610 BFGS: 475 13:52:21 -822.897009 5.4163 BFGS: 476 13:52:21 -823.057949 5.5573 BFGS: 477 13:52:21 -823.220829 5.6893 BFGS: 478 13:52:22 -823.386014 5.8123 BFGS: 479 13:52:22 -823.553795 5.9266 BFGS: 480 13:52:22 -823.724055 6.0357 BFGS: 481 13:52:23 -823.897700 6.1353 BFGS: 482 13:52:23 -824.073236 6.2415 BFGS: 483 13:52:23 -824.252931 6.3228 BFGS: 484 13:52:24 -824.434263 6.4174 BFGS: 485 13:52:24 -824.619930 6.4862 BFGS: 486 13:52:24 -824.807034 6.5692 BFGS: 487 13:52:25 -824.999440 6.6180 BFGS: 488 13:52:25 -825.190597 6.7061 BFGS: 489 13:52:25 -825.388149 6.7402 BFGS: 490 13:52:26 -825.585000 6.8114 BFGS: 491 13:52:26 -825.787419 6.8364 BFGS: 492 13:52:26 -825.989662 6.8901 BFGS: 493 13:52:27 -826.196507 6.9043 BFGS: 494 13:52:27 -826.403420 6.9413 BFGS: 495 13:52:27 -826.614546 6.9438 BFGS: 496 13:52:28 -826.824309 7.0193 BFGS: 497 13:52:28 -827.038334 7.1590 BFGS: 498 13:52:28 -827.252412 7.3061 BFGS: 499 13:52:28 -827.469728 7.4526 BFGS: 500 13:52:29 -827.687367 7.6019 BFGS: 501 13:52:29 -827.906107 7.7549 BFGS: 502 13:52:30 -828.127645 7.9013 BFGS: 503 13:52:30 -828.350352 8.0578 BFGS: 504 13:52:30 -828.575511 8.2106 BFGS: 505 13:52:31 -828.801630 8.3705 BFGS: 506 13:52:31 -829.037785 8.5161 BFGS: 507 13:52:31 -829.276610 8.6852 BFGS: 508 13:52:32 -829.547558 8.7894 BFGS: 509 13:52:32 -829.817837 8.8998 BFGS: 510 13:52:32 -830.098247 9.0245 BFGS: 511 13:52:32 -830.397536 9.1485 BFGS: 512 13:52:33 -830.724275 9.2869 BFGS: 513 13:52:33 -831.085901 9.4315 BFGS: 514 13:52:34 -831.488538 9.5887 BFGS: 515 13:52:34 -831.938075 9.7556 BFGS: 516 13:52:34 -832.439344 9.9341 BFGS: 517 13:52:34 -832.996863 10.1213 BFGS: 518 13:52:34 -833.614716 10.3160 BFGS: 519 13:52:34 -834.290722 10.5144 BFGS: 520 13:52:34 -835.027726 10.7112 BFGS: 521 13:52:35 -835.827286 10.9073 BFGS: 522 13:52:35 -836.691998 11.0967 BFGS: 523 13:52:35 -837.618336 11.2776 BFGS: 524 13:52:35 -838.598616 11.4451 BFGS: 525 13:52:35 -839.614054 11.5950 BFGS: 526 13:52:35 -840.634492 11.7862 BFGS: 527 13:52:35 -841.611883 12.0885 BFGS: 528 13:52:35 -842.514392 12.2422 BFGS: 529 13:52:35 -843.405372 12.2063 BFGS: 530 13:52:35 -844.345781 12.1135 BFGS: 531 13:52:36 -845.355540 12.2757 BFGS: 532 13:52:36 -846.432905 12.5032 BFGS: 533 13:52:36 -847.503854 12.8332 BFGS: 534 13:52:36 -848.533972 13.3222 BFGS: 535 13:52:36 -849.561668 14.0520 BFGS: 536 13:52:36 -850.440335 14.5413 BFGS: 537 13:52:36 -851.164163 14.6622 BFGS: 538 13:52:36 -851.758828 14.3076 BFGS: 539 13:52:36 -852.341176 13.9604 BFGS: 540 13:52:37 -852.865100 13.2427 BFGS: 541 13:52:37 -853.401081 12.4993 BFGS: 542 13:52:37 -853.937717 11.6418 BFGS: 543 13:52:38 -854.507254 10.8384 BFGS: 544 13:52:38 -855.081090 10.1024 BFGS: 545 13:52:38 -855.616678 9.3996 BFGS: 546 13:52:39 -856.035459 8.5321 BFGS: 547 13:52:39 -856.402249 8.1661 BFGS: 548 13:52:40 -857.028505 9.6084 BFGS: 549 13:52:40 -857.651593 9.8204 BFGS: 550 13:52:40 -858.281180 10.0199 BFGS: 551 13:52:41 -858.959686 9.8565 BFGS: 552 13:52:41 -859.680400 9.8400 BFGS: 553 13:52:41 -860.451472 9.5682 BFGS: 554 13:52:42 -861.266041 9.3879 BFGS: 555 13:52:42 -862.122557 9.0060 BFGS: 556 13:52:42 -863.002375 8.6618 BFGS: 557 13:52:42 -863.813167 8.2181 BFGS: 558 13:52:43 -864.578923 7.8247 BFGS: 559 13:52:43 -865.287244 7.3805 BFGS: 560 13:52:43 -865.953734 7.0012 BFGS: 561 13:52:44 -866.571113 6.6410 BFGS: 562 13:52:44 -867.154335 6.5631 BFGS: 563 13:52:44 -867.698469 6.4356 BFGS: 564 13:52:45 -868.226158 6.2267 BFGS: 565 13:52:45 -868.731264 5.9240 BFGS: 566 13:52:46 -869.263158 6.1328 BFGS: 567 13:52:46 -869.802807 6.2899 BFGS: 568 13:52:46 -870.490651 6.5446 BFGS: 569 13:52:47 -871.126300 5.8232 BFGS: 570 13:52:47 -872.007602 5.1621 BFGS: 571 13:52:48 -872.924701 5.6651 BFGS: 572 13:52:48 -873.452634 4.3065 BFGS: 573 13:52:48 -873.741574 4.2972 BFGS: 574 13:52:49 -874.209996 4.4113 BFGS: 575 13:52:49 -874.720515 4.6999 BFGS: 576 13:52:49 -875.029641 4.6349 BFGS: 577 13:52:50 -875.259373 4.4990 BFGS: 578 13:52:50 -875.444878 4.3232 BFGS: 579 13:52:50 -875.604438 4.1471 BFGS: 580 13:52:51 -875.747786 3.9689 BFGS: 581 13:52:51 -875.879245 3.7981 BFGS: 582 13:52:51 -876.002036 3.6289 BFGS: 583 13:52:52 -876.117781 3.4631 BFGS: 584 13:52:52 -876.227048 3.3021 BFGS: 585 13:52:52 -876.330542 3.1415 BFGS: 586 13:52:53 -876.427958 2.9884 BFGS: 587 13:52:53 -876.520227 2.8348 BFGS: 588 13:52:53 -876.607076 2.6817 BFGS: 589 13:52:54 -876.688840 2.5345 BFGS: 590 13:52:54 -876.765569 2.5323 BFGS: 591 13:52:55 -876.837640 2.6290 BFGS: 592 13:52:55 -876.906195 2.7849 BFGS: 593 13:52:55 -876.971910 2.9884 BFGS: 594 13:52:56 -877.037767 3.2315 BFGS: 595 13:52:56 -877.108444 3.4857 BFGS: 596 13:52:56 -877.192105 3.6971 BFGS: 597 13:52:57 -877.294610 3.6855 BFGS: 598 13:52:57 -877.400889 3.2671 BFGS: 599 13:52:57 -877.514756 2.3737 BFGS: 600 13:52:58 -877.588328 1.9800 BFGS: 601 13:52:58 -877.644141 2.1127 BFGS: 602 13:52:59 -877.690861 2.1458 BFGS: 603 13:52:59 -877.727454 2.0750 BFGS: 604 13:52:59 -877.752391 1.9536 BFGS: 605 13:53:00 -877.768142 1.8399 BFGS: 606 13:53:00 -877.784948 1.7156 BFGS: 607 13:53:00 -877.801231 1.5931 BFGS: 608 13:53:00 -877.815091 1.4967 BFGS: 609 13:53:01 -877.827240 1.4145 BFGS: 610 13:53:01 -877.839573 1.5009 BFGS: 611 13:53:02 -877.852188 1.5688 BFGS: 612 13:53:02 -877.862832 1.5927 BFGS: 613 13:53:02 -877.870059 1.5841 BFGS: 614 13:53:02 -877.875059 1.5695 BFGS: 615 13:53:03 -877.880658 1.5571 BFGS: 616 13:53:03 -877.887053 1.5580 BFGS: 617 13:53:03 -877.893518 1.5780 BFGS: 618 13:53:04 -877.897063 1.5953 BFGS: 619 13:53:04 -877.899153 1.5992 BFGS: 620 13:53:05 -877.900519 1.5848 BFGS: 621 13:53:05 -877.901823 1.5508 BFGS: 622 13:53:05 -877.902796 1.5570 BFGS: 623 13:53:06 -877.903558 1.6363 BFGS: 624 13:53:06 -877.904167 1.6827 BFGS: 625 13:53:06 -877.905058 1.7099 BFGS: 626 13:53:07 -877.906517 1.7205 BFGS: 627 13:53:07 -877.908611 1.6842 BFGS: 628 13:53:07 -877.910327 1.6204 BFGS: 629 13:53:08 -877.911082 1.5725 BFGS: 630 13:53:08 -877.911345 1.5651 BFGS: 631 13:53:08 -877.911496 1.5691 BFGS: 632 13:53:09 -877.911600 1.5812 BFGS: 633 13:53:09 -877.911667 1.5904 BFGS: 634 13:53:09 -877.911707 1.5969 BFGS: 635 13:53:09 -877.911727 1.5979 BFGS: 636 13:53:10 -877.911736 1.5975 BFGS: 637 13:53:10 -877.911741 1.5960 BFGS: 638 13:53:10 -877.911743 1.5947 BFGS: 639 13:53:11 -877.911744 1.5940 BFGS: 640 13:53:11 -877.911744 1.5932 BFGS: 641 13:53:11 -877.911744 1.5930 BFGS: 642 13:53:12 -877.911746 1.5927 BFGS: 643 13:53:12 -877.911748 1.5925 BFGS: 644 13:53:12 -877.911755 1.5922 BFGS: 645 13:53:13 -877.911773 1.5919 BFGS: 646 13:53:13 -877.911820 1.5917 BFGS: 647 13:53:13 -877.911943 1.5913 BFGS: 648 13:53:14 -877.912265 1.5909 BFGS: 649 13:53:14 -877.913106 1.5972 BFGS: 650 13:53:14 -877.915308 1.6112 BFGS: 651 13:53:15 -877.921051 1.6311 BFGS: 652 13:53:15 -877.935965 1.6524 BFGS: 653 13:53:15 -877.973805 1.6593 BFGS: 654 13:53:15 -878.036094 1.6271 BFGS: 655 13:53:16 -878.105087 1.5708 BFGS: 656 13:53:16 -878.179305 1.4976 BFGS: 657 13:53:16 -878.256799 1.4145 BFGS: 658 13:53:17 -878.334966 1.3279 BFGS: 659 13:53:17 -878.410962 1.2290 BFGS: 660 13:53:17 -878.485564 1.1242 BFGS: 661 13:53:17 -878.556415 1.0443 BFGS: 662 13:53:18 -878.621850 0.9462 BFGS: 663 13:53:18 -878.681316 0.8457 BFGS: 664 13:53:18 -878.734006 0.7343 BFGS: 665 13:53:18 -878.779182 0.6186 BFGS: 666 13:53:19 -878.816438 0.4956 BFGS: 667 13:53:19 -878.845174 0.3694 BFGS: 668 13:53:20 -878.865260 0.2405 BFGS: 669 13:53:20 -878.876188 0.1040 BFGS: 670 13:53:20 -878.878163 0.0129 BFGS: 671 13:53:20 -878.878172 0.0079 BFGS: 672 13:53:21 -878.878177 0.0015 BFGS: 673 13:53:21 -878.878177 0.0010 BFGS: 674 13:53:21 -878.878177 0.0005 BFGS: 675 13:53:21 -878.878177 0.0001 BFGS: 676 13:53:21 -878.878177 0.0000 BFGS: 677 13:53:22 -878.878177 0.0000 BFGS: 678 13:53:22 -878.878177 0.0000 BFGS: 679 13:53:22 -878.878177 0.0000 BFGS: 680 13:53:22 -878.878177 0.0000 BFGS: 681 13:53:23 -878.878177 0.0000 BFGS: 682 13:53:23 -878.878177 0.0000 Minimization converged after 682 steps. Maximum force component: 6.376019567675547e-09 eV/Angstrom Maximum stress component: 3.4544991536264954e-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 = [[0.45111201 0.04025564 0.01369401] [0.04888799 0.95974436 0.51369401] [0.54888799 0.54025564 0.48630599] [0.95111201 0.45974436 0.98630599] [0.54888799 0.95974436 0.98630599] [0.95111201 0.04025564 0.48630599] [0.45111201 0.45974436 0.51369401] [0.04888799 0.54025564 0.01369401] [0.76791331 0.78367766 0.63230985] [0.73208669 0.21632234 0.13230985] [0.23208669 0.28367766 0.86769015] [0.26791331 0.71632234 0.36769015] [0.23208669 0.21632234 0.36769015] [0.26791331 0.78367766 0.86769015] [0.76791331 0.71632234 0.13230985] [0.73208669 0.28367766 0.63230985] [0.50341354 0.05705669 0.94215736] [0.99658646 0.94294331 0.44215736] [0.49658646 0.55705669 0.55784264] [0.00341354 0.44294331 0.05784264] [0.49658646 0.94294331 0.05784264] [0.00341354 0.05705669 0.55784264] [0.50341354 0.44294331 0.44215736] [0.99658646 0.55705669 0.94215736] [0.91022178 0.00794748 0.83454575] [0.58977822 0.99205252 0.33454575] [0.08977822 0.50794748 0.66545425] [0.41022178 0.49205252 0.16545425] [0.08977822 0.99205252 0.16545425] [0.41022178 0.00794748 0.66545425] [0.91022178 0.49205252 0.33454575] [0.58977822 0.50794748 0.83454575] [0.87701207 0.87757175 0.54321251] [0.62298793 0.12242825 0.04321251] [0.12298793 0.37757175 0.95678749] [0.37701207 0.62242825 0.45678749] [0.12298793 0.12242825 0.45678749] [0.37701207 0.87757175 0.95678749] [0.87701207 0.62242825 0.04321251] [0.62298793 0.37757175 0.54321251] [0.16814735 0.66289404 0.94835113] [0.33185265 0.33710596 0.44835113] [0.83185265 0.16289404 0.55164887] [0.66814735 0.83710596 0.05164887] [0.83185265 0.33710596 0.05164887] [0.66814735 0.66289404 0.55164887] [0.16814735 0.83710596 0.44835113] [0.33185265 0.16289404 0.94835113]] cellpar = Cell([[4.8300763776333975, -4.861150398792663e-35, 0.0], [-3.6894969727826006e-35, 4.646243615757937, 0.0], [0.0, 0.0, 7.771238484904216]]) forces = [[-8.02778717e-10 2.74130944e-09 -5.22970226e-10] [ 8.02778717e-10 -2.74130944e-09 -5.22970226e-10] [ 8.02778717e-10 2.74130944e-09 5.22970226e-10] [-8.02778717e-10 -2.74130944e-09 5.22970226e-10] [ 8.02778717e-10 -2.74130944e-09 5.22970226e-10] [-8.02778717e-10 2.74130944e-09 5.22970226e-10] [-8.02778717e-10 -2.74130944e-09 -5.22970226e-10] [ 8.02778717e-10 2.74130944e-09 -5.22970226e-10] [ 8.28899578e-10 8.89832887e-10 4.95681652e-10] [-8.28899578e-10 -8.89832887e-10 4.95681652e-10] [-8.28899578e-10 8.89832887e-10 -4.95681652e-10] [ 8.28899578e-10 -8.89832887e-10 -4.95681652e-10] [-8.28899578e-10 -8.89832887e-10 -4.95681652e-10] [ 8.28899578e-10 8.89832887e-10 -4.95681652e-10] [ 8.28899578e-10 -8.89832887e-10 4.95681652e-10] [-8.28899578e-10 8.89832887e-10 4.95681652e-10] [ 9.73821390e-10 -1.99883257e-09 1.58040544e-09] [-9.73821390e-10 1.99883257e-09 1.58040544e-09] [-9.73821390e-10 -1.99883257e-09 -1.58040544e-09] [ 9.73821390e-10 1.99883257e-09 -1.58040544e-09] [-9.73821390e-10 1.99883257e-09 -1.58040544e-09] [ 9.73821390e-10 -1.99883257e-09 -1.58040544e-09] [ 9.73821390e-10 1.99883257e-09 1.58040544e-09] [-9.73821390e-10 -1.99883257e-09 1.58040544e-09] [ 9.59847755e-10 1.16464600e-09 -5.93528607e-09] [-9.59847755e-10 -1.16464600e-09 -5.93528607e-09] [-9.59847755e-10 1.16464600e-09 5.93528607e-09] [ 9.59847755e-10 -1.16464600e-09 5.93528607e-09] [-9.59847755e-10 -1.16464600e-09 5.93528607e-09] [ 9.59847755e-10 1.16464600e-09 5.93528607e-09] [ 9.59847755e-10 -1.16464600e-09 -5.93528607e-09] [-9.59847755e-10 1.16464600e-09 -5.93528607e-09] [ 1.62694963e-09 -8.87900936e-10 3.09994704e-09] [-1.62694963e-09 8.87900936e-10 3.09994704e-09] [-1.62694963e-09 -8.87900936e-10 -3.09994704e-09] [ 1.62694963e-09 8.87900936e-10 -3.09994704e-09] [-1.62694963e-09 8.87900936e-10 -3.09994704e-09] [ 1.62694963e-09 -8.87900936e-10 -3.09994704e-09] [ 1.62694963e-09 8.87900936e-10 3.09994704e-09] [-1.62694963e-09 -8.87900936e-10 3.09994704e-09] [-6.37601957e-09 -1.81734742e-09 -1.04124136e-10] [ 6.37601957e-09 1.81734742e-09 -1.04124136e-10] [ 6.37601957e-09 -1.81734742e-09 1.04124136e-10] [-6.37601957e-09 1.81734742e-09 1.04124136e-10] [ 6.37601957e-09 1.81734742e-09 1.04124136e-10] [-6.37601957e-09 -1.81734742e-09 1.04124136e-10] [-6.37601957e-09 1.81734742e-09 -1.04124136e-10] [ 6.37601957e-09 -1.81734742e-09 -1.04124136e-10]] stress = [2.70714522e-10 1.81469993e-10 3.45449915e-10 0.00000000e+00 0.00000000e+00 2.81212386e-31] energy per atom = -18.30996202869945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0