element(s): ['Na', 'O', 'Si'] AFLOW prototype label: A2B7C3_mC48_15_f_e3f_af Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0084', '0.54388127', '1.4561631', '119.603', '0.39703151', '0.78549713', '0.95531117', '0.68303886', '0.51670101', '0.68609689', '0.62734209', '0.42043284', '0.20303344', '0.53542212', '0.78409559', '0.8821674', '0.90998471', '0.40743438', '0.96551938', '0.61498609'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.78549713 0.95531117 0.68303886] [0. 0.39703151 0.25 ] [0.51670101 0.68609689 0.62734209] [0.42043284 0.20303344 0.53542212] [0.78409559 0.8821674 0.90998471] [0. 0. 0. ] [0.40743438 0.96551938 0.61498609]] spacegroup = 15 cell = [[9.0084, 0, 0], [0, 4.8995, 0], [-6.479978419321, 0, 11.405434361528]] ========================================= Step Time Energy fmax BFGS: 0 10:32:49 -457.994645 44.5276 BFGS: 1 10:32:49 -482.857478 20.2647 BFGS: 2 10:32:49 -493.640069 20.1141 BFGS: 3 10:32:49 -501.562095 10.8878 BFGS: 4 10:32:49 -506.337902 8.5789 BFGS: 5 10:32:49 -510.139542 8.1458 BFGS: 6 10:32:49 -513.359297 8.2866 BFGS: 7 10:32:49 -516.120082 8.3325 BFGS: 8 10:32:50 -518.628201 8.3547 BFGS: 9 10:32:50 -520.986332 8.3699 BFGS: 10 10:32:50 -523.263857 8.3776 BFGS: 11 10:32:50 -525.504377 8.3851 BFGS: 12 10:32:50 -527.727384 8.3918 BFGS: 13 10:32:50 -529.943634 8.3962 BFGS: 14 10:32:50 -532.152223 8.5167 BFGS: 15 10:32:50 -534.340220 8.7454 BFGS: 16 10:32:50 -536.505366 8.9691 BFGS: 17 10:32:50 -538.645151 9.1915 BFGS: 18 10:32:50 -540.755630 9.4093 BFGS: 19 10:32:50 -542.839564 9.6258 BFGS: 20 10:32:50 -544.899423 9.8403 BFGS: 21 10:32:50 -546.940107 10.0506 BFGS: 22 10:32:50 -548.962874 10.2599 BFGS: 23 10:32:50 -550.975154 10.4680 BFGS: 24 10:32:50 -552.989460 10.6772 BFGS: 25 10:32:50 -555.007290 10.8871 BFGS: 26 10:32:50 -557.032246 11.1006 BFGS: 27 10:32:50 -559.066618 11.3138 BFGS: 28 10:32:50 -561.116070 11.5321 BFGS: 29 10:32:50 -563.188321 11.7480 BFGS: 30 10:32:51 -565.298547 11.9742 BFGS: 31 10:32:51 -567.462099 12.2150 BFGS: 32 10:32:51 -569.703572 12.4605 BFGS: 33 10:32:51 -572.070123 12.7180 BFGS: 34 10:32:52 -574.630416 12.9886 BFGS: 35 10:32:52 -577.468792 13.2551 BFGS: 36 10:32:52 -580.650059 13.4784 BFGS: 37 10:32:52 -584.161103 13.5667 BFGS: 38 10:32:52 -587.689002 13.3114 BFGS: 39 10:32:52 -589.767699 12.9415 BFGS: 40 10:32:52 -591.250739 12.7674 BFGS: 41 10:32:53 -592.611143 12.6597 BFGS: 42 10:32:53 -593.924684 12.5702 BFGS: 43 10:32:53 -595.213651 12.4816 BFGS: 44 10:32:53 -596.489027 12.4001 BFGS: 45 10:32:53 -597.754989 12.3090 BFGS: 46 10:32:53 -598.997183 12.2364 BFGS: 47 10:32:53 -600.205685 12.3431 BFGS: 48 10:32:54 -601.392788 12.5272 BFGS: 49 10:32:54 -602.555973 12.7575 BFGS: 50 10:32:54 -603.700561 12.9725 BFGS: 51 10:32:54 -604.828726 13.2108 BFGS: 52 10:32:54 -605.945134 13.4418 BFGS: 53 10:32:54 -607.051933 13.6831 BFGS: 54 10:32:55 -608.153235 13.9268 BFGS: 55 10:32:55 -609.251449 14.1763 BFGS: 56 10:32:55 -610.348482 14.4288 BFGS: 57 10:32:55 -611.445914 14.6851 BFGS: 58 10:32:55 -612.543043 14.9451 BFGS: 59 10:32:55 -613.639832 15.2031 BFGS: 60 10:32:55 -614.736107 15.4623 BFGS: 61 10:32:56 -615.831382 15.7232 BFGS: 62 10:32:56 -616.924524 15.9845 BFGS: 63 10:32:56 -618.013706 16.2429 BFGS: 64 10:32:56 -619.098601 16.5027 BFGS: 65 10:32:56 -620.178174 16.7633 BFGS: 66 10:32:56 -621.252492 17.0271 BFGS: 67 10:32:56 -622.321107 17.2913 BFGS: 68 10:32:56 -623.384176 17.5554 BFGS: 69 10:32:56 -624.442073 17.8194 BFGS: 70 10:32:56 -625.495578 18.0852 BFGS: 71 10:32:56 -626.543968 18.3510 BFGS: 72 10:32:56 -627.587401 18.6212 BFGS: 73 10:32:56 -628.628170 18.8903 BFGS: 74 10:32:56 -629.665704 19.1581 BFGS: 75 10:32:56 -630.701657 19.4272 BFGS: 76 10:32:57 -631.737158 19.6967 BFGS: 77 10:32:57 -632.770973 19.9656 BFGS: 78 10:32:57 -633.802676 20.2345 BFGS: 79 10:32:57 -634.833001 20.5026 BFGS: 80 10:32:57 -635.860787 20.7760 BFGS: 81 10:32:57 -636.885401 21.0467 BFGS: 82 10:32:57 -637.907087 21.3173 BFGS: 83 10:32:57 -638.925790 21.5891 BFGS: 84 10:32:57 -639.941183 21.8634 BFGS: 85 10:32:58 -640.952508 22.1378 BFGS: 86 10:32:58 -641.957885 22.4106 BFGS: 87 10:32:58 -642.957445 22.6890 BFGS: 88 10:32:58 -643.950083 22.9589 BFGS: 89 10:32:58 -644.935943 23.2440 BFGS: 90 10:32:58 -645.912348 23.5120 BFGS: 91 10:32:58 -646.879584 23.7939 BFGS: 92 10:32:59 -647.834573 24.0538 BFGS: 93 10:32:59 -648.778534 24.3417 BFGS: 94 10:32:59 -649.707028 24.5932 BFGS: 95 10:32:59 -650.622369 24.8783 BFGS: 96 10:32:59 -651.520211 25.1202 BFGS: 97 10:32:59 -652.402453 25.3999 BFGS: 98 10:32:59 -653.267576 25.6309 BFGS: 99 10:32:59 -654.115172 25.8988 BFGS: 100 10:33:00 -654.942611 26.1166 BFGS: 101 10:33:00 -655.751781 26.3687 BFGS: 102 10:33:00 -656.541696 26.5733 BFGS: 103 10:33:00 -657.313155 26.8058 BFGS: 104 10:33:00 -658.068417 27.0015 BFGS: 105 10:33:00 -658.807689 27.2128 BFGS: 106 10:33:01 -659.535272 27.3976 BFGS: 107 10:33:01 -660.252800 27.5885 BFGS: 108 10:33:01 -660.963273 27.7598 BFGS: 109 10:33:01 -661.669213 27.9264 BFGS: 110 10:33:01 -662.374243 28.0863 BFGS: 111 10:33:02 -663.078946 28.2353 BFGS: 112 10:33:02 -663.785959 28.3768 BFGS: 113 10:33:02 -664.495986 28.5060 BFGS: 114 10:33:02 -665.209157 28.6266 BFGS: 115 10:33:02 -665.925832 28.7346 BFGS: 116 10:33:02 -666.644909 28.8304 BFGS: 117 10:33:03 -667.366599 28.9142 BFGS: 118 10:33:03 -668.089784 28.9871 BFGS: 119 10:33:03 -668.814874 29.0500 BFGS: 120 10:33:03 -669.540500 29.1014 BFGS: 121 10:33:03 -670.266774 29.1453 BFGS: 122 10:33:03 -670.991715 29.1796 BFGS: 123 10:33:04 -671.715808 29.2085 BFGS: 124 10:33:04 -672.437261 29.2337 BFGS: 125 10:33:04 -673.157385 29.2501 BFGS: 126 10:33:04 -673.871629 29.2645 BFGS: 127 10:33:04 -674.582331 29.2730 BFGS: 128 10:33:04 -675.285411 29.2820 BFGS: 129 10:33:04 -675.982321 29.2863 BFGS: 130 10:33:05 -676.669848 29.2953 BFGS: 131 10:33:05 -677.349046 29.2996 BFGS: 132 10:33:05 -678.018567 29.3146 BFGS: 133 10:33:05 -678.678175 29.3235 BFGS: 134 10:33:05 -679.327977 29.3469 BFGS: 135 10:33:05 -679.966617 29.3591 BFGS: 136 10:33:05 -680.595581 29.3919 BFGS: 137 10:33:06 -681.211517 29.3868 BFGS: 138 10:33:06 -681.818985 29.4282 BFGS: 139 10:33:06 -682.412472 29.4144 BFGS: 140 10:33:06 -682.997912 29.4436 BFGS: 141 10:33:06 -683.570296 29.4256 BFGS: 142 10:33:07 -684.133543 29.4253 BFGS: 143 10:33:07 -684.685511 29.3873 BFGS: 144 10:33:07 -685.227213 29.3470 BFGS: 145 10:33:07 -685.759223 29.2701 BFGS: 146 10:33:07 -686.282177 29.1814 BFGS: 147 10:33:07 -686.798112 29.0508 BFGS: 148 10:33:07 -687.309057 28.9124 BFGS: 149 10:33:07 -687.818357 28.7266 BFGS: 150 10:33:08 -688.330370 28.5487 BFGS: 151 10:33:08 -688.847256 28.3205 BFGS: 152 10:33:08 -689.376008 28.1098 BFGS: 153 10:33:08 -689.918249 27.8640 BFGS: 154 10:33:08 -690.480422 27.6285 BFGS: 155 10:33:08 -691.063445 27.3763 BFGS: 156 10:33:08 -691.670280 27.1258 BFGS: 157 10:33:08 -692.301028 26.8628 BFGS: 158 10:33:08 -692.956334 26.6002 BFGS: 159 10:33:09 -693.634414 26.3269 BFGS: 160 10:33:09 -694.334890 26.0457 BFGS: 161 10:33:09 -695.054204 25.7550 BFGS: 162 10:33:09 -695.791115 25.4538 BFGS: 163 10:33:09 -696.541296 25.1380 BFGS: 164 10:33:09 -697.302011 24.8124 BFGS: 165 10:33:09 -698.070443 24.4749 BFGS: 166 10:33:09 -698.843571 24.1293 BFGS: 167 10:33:09 -699.619773 23.7788 BFGS: 168 10:33:09 -700.396341 23.4230 BFGS: 169 10:33:10 -701.170994 23.0681 BFGS: 170 10:33:10 -701.942181 22.7166 BFGS: 171 10:33:10 -702.709501 22.3773 BFGS: 172 10:33:10 -703.471051 22.1590 BFGS: 173 10:33:10 -704.226793 21.9306 BFGS: 174 10:33:10 -704.975568 21.6853 BFGS: 175 10:33:10 -705.715862 21.4386 BFGS: 176 10:33:10 -706.445965 21.3702 BFGS: 177 10:33:10 -707.168794 21.4513 BFGS: 178 10:33:11 -707.876560 21.4554 BFGS: 179 10:33:11 -708.578617 21.5517 BFGS: 180 10:33:11 -709.263716 21.9012 BFGS: 181 10:33:11 -709.944582 22.2722 BFGS: 182 10:33:11 -710.616442 22.7873 BFGS: 183 10:33:11 -711.288175 23.5178 BFGS: 184 10:33:11 -711.957802 24.1589 BFGS: 185 10:33:11 -712.631796 24.7901 BFGS: 186 10:33:11 -713.309585 25.3906 BFGS: 187 10:33:11 -713.994636 25.9547 BFGS: 188 10:33:11 -714.687589 26.5119 BFGS: 189 10:33:11 -715.390397 27.0400 BFGS: 190 10:33:11 -716.102201 27.5679 BFGS: 191 10:33:12 -716.816930 28.0931 BFGS: 192 10:33:12 -717.544007 28.6104 BFGS: 193 10:33:12 -718.294021 29.1213 BFGS: 194 10:33:12 -719.076844 29.6192 BFGS: 195 10:33:12 -719.905876 30.1366 BFGS: 196 10:33:12 -720.795415 30.6272 BFGS: 197 10:33:12 -721.769824 31.1764 BFGS: 198 10:33:12 -722.855956 31.6435 BFGS: 199 10:33:13 -724.140424 32.4235 BFGS: 200 10:33:13 -725.427897 33.1300 BFGS: 201 10:33:13 -727.314094 32.9533 BFGS: 202 10:33:13 -729.237324 32.5995 BFGS: 203 10:33:13 -731.224068 32.4883 BFGS: 204 10:33:13 -733.631751 32.6035 BFGS: 205 10:33:13 -736.762068 32.9640 BFGS: 206 10:33:14 -740.885645 33.1204 BFGS: 207 10:33:14 -746.219030 33.7190 BFGS: 208 10:33:14 -753.234348 32.8812 BFGS: 209 10:33:14 -760.116782 34.8030 BFGS: 210 10:33:14 -766.405641 37.4460 BFGS: 211 10:33:14 -770.914657 39.5072 BFGS: 212 10:33:14 -774.653619 37.3688 BFGS: 213 10:33:15 -778.464450 36.2976 BFGS: 214 10:33:15 -782.272899 35.3297 BFGS: 215 10:33:15 -786.140921 34.4596 BFGS: 216 10:33:15 -789.982980 33.5370 BFGS: 217 10:33:15 -793.896918 32.6888 BFGS: 218 10:33:15 -797.739050 31.7147 BFGS: 219 10:33:15 -801.647303 30.8206 BFGS: 220 10:33:16 -805.451044 29.7766 BFGS: 221 10:33:16 -809.294831 28.7865 BFGS: 222 10:33:16 -813.024347 27.6803 BFGS: 223 10:33:16 -816.748595 26.5869 BFGS: 224 10:33:16 -820.366300 25.4272 BFGS: 225 10:33:16 -823.940260 24.2458 BFGS: 226 10:33:17 -827.418497 23.0513 BFGS: 227 10:33:17 -830.819177 21.7913 BFGS: 228 10:33:17 -834.135868 20.5722 BFGS: 229 10:33:17 -837.348840 19.2510 BFGS: 230 10:33:17 -840.478184 18.0029 BFGS: 231 10:33:17 -843.478472 16.6290 BFGS: 232 10:33:17 -846.383055 15.3355 BFGS: 233 10:33:18 -849.136158 13.9299 BFGS: 234 10:33:18 -851.762037 12.5811 BFGS: 235 10:33:18 -854.207874 11.1634 BFGS: 236 10:33:18 -856.481492 9.7903 BFGS: 237 10:33:18 -858.537801 8.3980 BFGS: 238 10:33:18 -860.376157 8.6179 BFGS: 239 10:33:18 -861.963100 8.1801 BFGS: 240 10:33:19 -863.309860 8.5516 BFGS: 241 10:33:19 -864.413673 8.6237 BFGS: 242 10:33:19 -865.320310 9.3940 BFGS: 243 10:33:19 -866.070194 10.1480 BFGS: 244 10:33:19 -866.745301 10.6749 BFGS: 245 10:33:19 -867.388428 11.0582 BFGS: 246 10:33:20 -868.041675 11.3519 BFGS: 247 10:33:20 -868.708278 11.4519 BFGS: 248 10:33:20 -869.393701 11.5889 BFGS: 249 10:33:20 -870.093722 11.5467 BFGS: 250 10:33:20 -870.802687 11.5872 BFGS: 251 10:33:20 -871.521974 11.4721 BFGS: 252 10:33:20 -872.242394 11.4480 BFGS: 253 10:33:21 -872.967023 11.2920 BFGS: 254 10:33:21 -873.689085 11.2225 BFGS: 255 10:33:21 -874.414323 11.0435 BFGS: 256 10:33:21 -875.133327 10.9424 BFGS: 257 10:33:21 -875.852779 10.7442 BFGS: 258 10:33:21 -876.561314 10.6189 BFGS: 259 10:33:22 -877.268774 10.5230 BFGS: 260 10:33:22 -877.968452 10.4688 BFGS: 261 10:33:22 -878.664754 10.4273 BFGS: 262 10:33:22 -879.351397 10.3325 BFGS: 263 10:33:22 -880.033043 10.2478 BFGS: 264 10:33:22 -880.705961 10.1218 BFGS: 265 10:33:22 -881.372803 9.9981 BFGS: 266 10:33:23 -882.029365 9.8416 BFGS: 267 10:33:23 -882.679902 9.6828 BFGS: 268 10:33:23 -883.322086 9.5006 BFGS: 269 10:33:23 -883.959749 9.3117 BFGS: 270 10:33:23 -884.589495 9.1014 BFGS: 271 10:33:23 -885.214205 8.8871 BFGS: 272 10:33:24 -885.831043 8.6541 BFGS: 273 10:33:24 -886.444560 8.4169 BFGS: 274 10:33:24 -887.051541 8.1647 BFGS: 275 10:33:24 -887.656417 7.9095 BFGS: 276 10:33:24 -888.255289 7.6429 BFGS: 277 10:33:24 -888.845255 7.3845 BFGS: 278 10:33:24 -889.421603 7.1182 BFGS: 279 10:33:25 -889.985438 6.8637 BFGS: 280 10:33:25 -890.541142 6.6104 BFGS: 281 10:33:25 -891.089397 6.4233 BFGS: 282 10:33:25 -891.633666 6.2687 BFGS: 283 10:33:26 -892.173731 6.2043 BFGS: 284 10:33:26 -892.713940 6.0691 BFGS: 285 10:33:26 -893.253419 6.0242 BFGS: 286 10:33:26 -893.796379 5.9118 BFGS: 287 10:33:26 -894.342275 5.8781 BFGS: 288 10:33:27 -894.894335 5.7943 BFGS: 289 10:33:27 -895.452080 5.7727 BFGS: 290 10:33:27 -896.018851 5.7144 BFGS: 291 10:33:27 -896.585978 5.7087 BFGS: 292 10:33:28 -897.148967 5.6708 BFGS: 293 10:33:28 -897.709762 5.6739 BFGS: 294 10:33:28 -898.267478 5.6610 BFGS: 295 10:33:28 -898.825903 5.6635 BFGS: 296 10:33:29 -899.385148 5.6497 BFGS: 297 10:33:29 -899.945804 5.6948 BFGS: 298 10:33:29 -900.508952 5.8328 BFGS: 299 10:33:29 -901.077438 5.9648 BFGS: 300 10:33:29 -901.651457 6.0797 BFGS: 301 10:33:30 -902.229044 6.1907 BFGS: 302 10:33:30 -902.804656 6.2818 BFGS: 303 10:33:30 -903.377583 6.3716 BFGS: 304 10:33:30 -903.946893 6.5092 BFGS: 305 10:33:30 -904.513473 6.7277 BFGS: 306 10:33:31 -905.077213 6.9612 BFGS: 307 10:33:31 -905.640313 7.1958 BFGS: 308 10:33:31 -906.202902 7.4422 BFGS: 309 10:33:31 -906.770074 7.6993 BFGS: 310 10:33:31 -907.344699 7.9632 BFGS: 311 10:33:32 -907.932963 8.2398 BFGS: 312 10:33:32 -908.538578 8.5323 BFGS: 313 10:33:32 -909.171141 8.8331 BFGS: 314 10:33:32 -909.837016 9.1479 BFGS: 315 10:33:32 -910.547182 9.4667 BFGS: 316 10:33:32 -911.307944 9.8001 BFGS: 317 10:33:33 -912.135292 10.1478 BFGS: 318 10:33:33 -912.976127 10.4643 BFGS: 319 10:33:33 -913.791103 10.7511 BFGS: 320 10:33:33 -914.592652 10.9990 BFGS: 321 10:33:33 -915.384087 11.2176 BFGS: 322 10:33:33 -916.173291 11.4083 BFGS: 323 10:33:34 -916.961676 11.5721 BFGS: 324 10:33:34 -917.753242 11.7098 BFGS: 325 10:33:34 -918.547821 11.8292 BFGS: 326 10:33:34 -919.347377 11.9258 BFGS: 327 10:33:34 -920.151692 12.0083 BFGS: 328 10:33:34 -920.961510 12.0723 BFGS: 329 10:33:34 -921.776046 12.1127 BFGS: 330 10:33:35 -922.594559 12.1425 BFGS: 331 10:33:35 -923.417217 12.1489 BFGS: 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1.6116 BFGS: 753 10:34:18 -952.976433 1.6113 BFGS: 754 10:34:18 -952.982421 1.6109 BFGS: 755 10:34:18 -952.988326 1.6105 BFGS: 756 10:34:18 -952.994144 1.6099 BFGS: 757 10:34:18 -952.999874 1.6092 BFGS: 758 10:34:18 -953.005512 1.6085 BFGS: 759 10:34:18 -953.011057 1.6077 BFGS: 760 10:34:18 -953.016506 1.6067 BFGS: 761 10:34:18 -953.021856 1.6057 BFGS: 762 10:34:18 -953.027106 1.6046 BFGS: 763 10:34:19 -953.032254 1.6034 BFGS: 764 10:34:19 -953.037297 1.6022 BFGS: 765 10:34:19 -953.042234 1.6008 BFGS: 766 10:34:19 -953.047063 1.5994 BFGS: 767 10:34:19 -953.051790 1.5978 BFGS: 768 10:34:19 -953.056790 1.5948 BFGS: 769 10:34:19 -953.061375 1.5938 BFGS: 770 10:34:19 -953.065841 1.5919 BFGS: 771 10:34:19 -953.070148 1.5902 BFGS: 772 10:34:19 -953.074330 1.5883 BFGS: 773 10:34:19 -953.078379 1.5863 BFGS: 774 10:34:19 -953.082305 1.5842 BFGS: 775 10:34:19 -953.086105 1.5820 BFGS: 776 10:34:19 -953.089782 1.5797 BFGS: 777 10:34:20 -953.093337 1.5773 BFGS: 778 10:34:20 -953.096656 1.5778 BFGS: 779 10:34:20 -953.100045 1.5747 BFGS: 780 10:34:20 -953.103233 1.5726 BFGS: 781 10:34:20 -953.106315 1.5699 BFGS: 782 10:34:20 -953.109253 1.5672 BFGS: 783 10:34:20 -953.112069 1.5643 BFGS: 784 10:34:20 -953.114752 1.5614 BFGS: 785 10:34:20 -953.117309 1.5583 BFGS: 786 10:34:20 -953.119736 1.5551 BFGS: 787 10:34:20 -953.122037 1.5517 BFGS: 788 10:34:20 -953.124210 1.5483 BFGS: 789 10:34:20 -953.126256 1.5448 BFGS: 790 10:34:20 -953.128175 1.5412 BFGS: 791 10:34:20 -953.129967 1.5374 BFGS: 792 10:34:21 -953.131635 1.5358 BFGS: 793 10:34:21 -953.133201 1.5310 BFGS: 794 10:34:21 -953.134605 1.5276 BFGS: 795 10:34:21 -953.135910 1.5228 BFGS: 796 10:34:21 -953.137070 1.5190 BFGS: 797 10:34:21 -953.138121 1.5141 BFGS: 798 10:34:21 -953.139038 1.5099 BFGS: 799 10:34:21 -953.139845 1.5048 BFGS: 800 10:34:22 -953.140526 1.5003 BFGS: 801 10:34:22 -953.141097 1.4935 BFGS: 802 10:34:22 -953.141539 1.4913 BFGS: 803 10:34:22 -953.141902 1.4833 BFGS: 804 10:34:22 -953.142135 1.4807 BFGS: 805 10:34:22 -953.142293 1.4726 BFGS: 806 10:34:22 -953.142365 1.4709 BFGS: 807 10:34:22 -953.142405 1.4630 BFGS: 808 10:34:22 -953.142489 1.4596 BFGS: 809 10:34:22 -953.142594 1.4467 BFGS: 810 10:34:22 -953.142659 1.4482 BFGS: 811 10:34:22 -953.142694 1.4512 BFGS: 812 10:34:22 -953.142710 1.4540 BFGS: 813 10:34:22 -953.142728 1.4561 BFGS: 814 10:34:23 -953.142741 1.4569 BFGS: 815 10:34:23 -953.142752 1.4557 BFGS: 816 10:34:23 -953.142758 1.4561 BFGS: 817 10:34:23 -953.142763 1.4549 BFGS: 818 10:34:23 -953.142770 1.4534 BFGS: 819 10:34:23 -953.142774 1.4515 BFGS: 820 10:34:23 -953.142775 1.4523 BFGS: 821 10:34:23 -953.142777 1.4534 BFGS: 822 10:34:23 -953.142778 1.4533 BFGS: 823 10:34:24 -953.142779 1.4524 BFGS: 824 10:34:24 -953.142779 1.4519 BFGS: 825 10:34:24 -953.142779 1.4516 BFGS: 826 10:34:24 -953.142780 1.4515 BFGS: 827 10:34:24 -953.142780 1.4516 BFGS: 828 10:34:24 -953.142780 1.4517 BFGS: 829 10:34:24 -953.142780 1.4518 BFGS: 830 10:34:24 -953.142780 1.4518 BFGS: 831 10:34:24 -953.142780 1.4517 BFGS: 832 10:34:24 -953.142780 1.4515 BFGS: 833 10:34:24 -953.142780 1.4514 BFGS: 834 10:34:24 -953.142780 1.4514 BFGS: 835 10:34:24 -953.142780 1.4514 BFGS: 836 10:34:25 -953.142780 1.4514 BFGS: 837 10:34:25 -953.142780 1.4514 BFGS: 838 10:34:25 -953.142780 1.4514 BFGS: 839 10:34:25 -953.142780 1.4515 BFGS: 840 10:34:25 -953.142780 1.4515 BFGS: 841 10:34:25 -953.142780 1.4515 BFGS: 842 10:34:25 -953.142780 1.4515 BFGS: 843 10:34:25 -953.142780 1.4515 BFGS: 844 10:34:25 -953.142780 1.4515 BFGS: 845 10:34:25 -953.142780 1.4515 BFGS: 846 10:34:25 -953.142780 1.4515 BFGS: 847 10:34:25 -953.142780 1.4515 BFGS: 848 10:34:25 -953.142780 1.4515 BFGS: 849 10:34:25 -953.142780 1.4515 BFGS: 850 10:34:25 -953.142780 1.4515 BFGS: 851 10:34:25 -953.142780 1.4515 BFGS: 852 10:34:25 -953.142780 1.4515 BFGS: 853 10:34:25 -953.142780 1.4515 BFGS: 854 10:34:26 -953.142780 1.4515 BFGS: 855 10:34:26 -953.142780 1.4515 BFGS: 856 10:34:26 -953.142780 1.4515 BFGS: 857 10:34:26 -953.142780 1.4515 BFGS: 858 10:34:26 -953.142780 1.4515 BFGS: 859 10:34:26 -953.142780 1.4515 BFGS: 860 10:34:26 -953.142780 1.4516 BFGS: 861 10:34:26 -953.142780 1.4516 BFGS: 862 10:34:26 -953.142780 1.4517 BFGS: 863 10:34:26 -953.142780 1.4518 BFGS: 864 10:34:26 -953.142781 1.4519 BFGS: 865 10:34:26 -953.142782 1.4522 BFGS: 866 10:34:26 -953.142786 1.4525 BFGS: 867 10:34:26 -953.142797 1.4531 BFGS: 868 10:34:26 -953.142826 1.4541 BFGS: 869 10:34:26 -953.142900 1.4558 BFGS: 870 10:34:26 -953.143095 1.4586 BFGS: 871 10:34:26 -953.143605 1.4634 BFGS: 872 10:34:27 -953.144943 1.4723 BFGS: 873 10:34:27 -953.148457 1.4895 BFGS: 874 10:34:27 -953.157191 1.5232 BFGS: 875 10:34:27 -953.173722 1.5702 BFGS: 876 10:34:27 -953.203273 1.6408 BFGS: 877 10:34:27 -953.248284 1.7354 BFGS: 878 10:34:27 -953.308414 1.8435 BFGS: 879 10:34:27 -953.379130 1.9535 BFGS: 880 10:34:27 -953.456506 2.0557 BFGS: 881 10:34:27 -953.532170 2.1351 BFGS: 882 10:34:27 -953.607378 2.1943 BFGS: 883 10:34:27 -953.682174 2.2359 BFGS: 884 10:34:27 -953.755632 2.2628 BFGS: 885 10:34:27 -953.827877 2.3829 BFGS: 886 10:34:27 -953.897624 2.5020 BFGS: 887 10:34:27 -953.965920 2.6161 BFGS: 888 10:34:27 -954.033858 2.7294 BFGS: 889 10:34:28 -954.098087 2.8392 BFGS: 890 10:34:28 -954.161904 2.9493 BFGS: 891 10:34:28 -954.222747 3.0662 BFGS: 892 10:34:28 -954.281156 3.1778 BFGS: 893 10:34:28 -954.336665 3.2935 BFGS: 894 10:34:28 -954.387894 3.4004 BFGS: 895 10:34:28 -954.436141 3.5047 BFGS: 896 10:34:28 -954.481302 3.6030 BFGS: 897 10:34:28 -954.523945 3.6978 BFGS: 898 10:34:28 -954.564122 3.7871 BFGS: 899 10:34:28 -954.602275 3.8714 BFGS: 900 10:34:28 -954.639887 3.9551 BFGS: 901 10:34:28 -954.674283 4.0381 BFGS: 902 10:34:28 -954.706779 4.1047 BFGS: 903 10:34:28 -954.738651 4.1803 BFGS: 904 10:34:28 -954.768531 4.2391 BFGS: 905 10:34:29 -954.798392 4.3054 BFGS: 906 10:34:29 -954.827119 4.3717 BFGS: 907 10:34:29 -954.854061 4.4222 BFGS: 908 10:34:29 -954.880807 4.4831 BFGS: 909 10:34:29 -954.905736 4.5222 BFGS: 910 10:34:29 -954.932166 4.5850 BFGS: 911 10:34:29 -954.955905 4.6185 BFGS: 912 10:34:29 -954.980155 4.6688 BFGS: 913 10:34:29 -955.003199 4.6967 BFGS: 914 10:34:29 -955.028667 4.7457 BFGS: 915 10:34:29 -955.049592 4.7769 BFGS: 916 10:34:29 -955.071814 4.8097 BFGS: 917 10:34:29 -955.093090 4.8386 BFGS: 918 10:34:29 -955.114563 4.8664 BFGS: 919 10:34:30 -955.135849 4.8980 BFGS: 920 10:34:30 -955.156157 4.9168 BFGS: 921 10:34:30 -955.177153 4.9429 BFGS: 922 10:34:30 -955.197681 4.9599 BFGS: 923 10:34:30 -955.218166 4.9851 BFGS: 924 10:34:30 -955.238110 5.0034 BFGS: 925 10:34:30 -955.257826 5.0193 BFGS: 926 10:34:30 -955.278664 5.0290 BFGS: 927 10:34:31 -955.298375 5.0449 BFGS: 928 10:34:31 -955.318613 5.0530 BFGS: 929 10:34:31 -955.338265 5.0657 BFGS: 930 10:34:31 -955.358237 5.0716 BFGS: 931 10:34:31 -955.377871 5.0812 BFGS: 932 10:34:31 -955.397708 5.0851 BFGS: 933 10:34:31 -955.418113 5.0916 BFGS: 934 10:34:31 -955.437848 5.0974 BFGS: 935 10:34:31 -955.457660 5.0991 BFGS: 936 10:34:31 -955.477234 5.1020 BFGS: 937 10:34:31 -955.496976 5.1014 BFGS: 938 10:34:31 -955.516556 5.1028 BFGS: 939 10:34:31 -955.535435 5.1030 BFGS: 940 10:34:31 -955.556153 5.0980 BFGS: 941 10:34:32 -955.575124 5.0968 BFGS: 942 10:34:32 -955.595838 5.0910 BFGS: 943 10:34:32 -955.614627 5.0872 BFGS: 944 10:34:32 -955.635567 5.0805 BFGS: 945 10:34:32 -955.653507 5.0757 BFGS: 946 10:34:32 -955.675305 5.0673 BFGS: 947 10:34:32 -955.693591 5.0584 BFGS: 948 10:34:32 -955.714998 5.0508 BFGS: 949 10:34:32 -955.733732 5.0383 BFGS: 950 10:34:33 -955.754727 5.0306 BFGS: 951 10:34:33 -955.773854 5.0154 BFGS: 952 10:34:33 -955.794595 5.0068 BFGS: 953 10:34:33 -955.814018 4.9897 BFGS: 954 10:34:33 -955.834630 4.9796 BFGS: 955 10:34:33 -955.854271 4.9612 BFGS: 956 10:34:33 -955.874834 4.9493 BFGS: 957 10:34:33 -955.894633 4.9297 BFGS: 958 10:34:33 -955.915200 4.9159 BFGS: 959 10:34:34 -955.935107 4.8918 BFGS: 960 10:34:34 -955.958372 4.8752 BFGS: 961 10:34:34 -955.977326 4.8584 BFGS: 962 10:34:34 -955.998924 4.8377 BFGS: 963 10:34:34 -956.018075 4.8194 BFGS: 964 10:34:34 -956.039314 4.7968 BFGS: 965 10:34:34 -956.058737 4.7773 BFGS: 966 10:34:34 -956.079792 4.7531 BFGS: 967 10:34:34 -956.099420 4.7323 BFGS: 968 10:34:34 -956.120390 4.7067 BFGS: 969 10:34:34 -956.140145 4.6846 BFGS: 970 10:34:34 -956.161091 4.6578 BFGS: 971 10:34:34 -956.180905 4.6343 BFGS: 972 10:34:34 -956.201869 4.6062 BFGS: 973 10:34:35 -956.221681 4.5815 BFGS: 974 10:34:35 -956.242700 4.5520 BFGS: 975 10:34:35 -956.262444 4.5261 BFGS: 976 10:34:35 -956.283563 4.4953 BFGS: 977 10:34:35 -956.303170 4.4682 BFGS: 978 10:34:35 -956.324876 4.4370 BFGS: 979 10:34:35 -956.344004 4.4087 BFGS: 980 10:34:35 -956.365919 4.3756 BFGS: 981 10:34:35 -956.384829 4.3456 BFGS: 982 10:34:35 -956.405052 4.3173 BFGS: 983 10:34:35 -956.425303 4.2798 BFGS: 984 10:34:35 -956.445752 4.2511 BFGS: 985 10:34:35 -956.465795 4.2125 BFGS: 986 10:34:35 -956.486201 4.1824 BFGS: 987 10:34:35 -956.505982 4.1430 BFGS: 988 10:34:35 -956.526410 4.1111 BFGS: 989 10:34:36 -956.545846 4.0714 BFGS: 990 10:34:36 -956.566425 4.0372 BFGS: 991 10:34:36 -956.585358 3.9978 BFGS: 992 10:34:36 -956.606320 3.9604 BFGS: 993 10:34:36 -956.624537 3.9223 BFGS: 994 10:34:36 -956.646118 3.8802 BFGS: 995 10:34:36 -956.663629 3.8442 BFGS: 996 10:34:36 -956.685385 3.7973 BFGS: 997 10:34:36 -956.702774 3.7621 BFGS: 998 10:34:36 -956.723685 3.7137 BFGS: 999 10:34:37 -956.741405 3.6770 BFGS: 1000 10:34:37 -956.760734 3.6331 BFGS: 1001 10:34:37 -956.779079 3.5926 BFGS: 1002 10:34:37 -956.798595 3.5463 BFGS: 1003 10:34:37 -956.816551 3.5062 BFGS: 1004 10:34:37 -956.835260 3.4579 BFGS: 1005 10:34:37 -956.853097 3.4168 BFGS: 1006 10:34:37 -956.871386 3.3675 BFGS: 1007 10:34:37 -956.888985 3.3247 BFGS: 1008 10:34:37 -956.906920 3.2747 BFGS: 1009 10:34:38 -956.923701 3.2341 BFGS: 1010 10:34:38 -956.941810 3.1796 BFGS: 1011 10:34:38 -956.958368 3.1366 BFGS: 1012 10:34:38 -956.976099 3.0821 BFGS: 1013 10:34:38 -956.992313 3.0368 BFGS: 1014 10:34:38 -957.009674 2.9824 BFGS: 1015 10:34:38 -957.025475 2.9349 BFGS: 1016 10:34:38 -957.041789 2.8861 BFGS: 1017 10:34:38 -957.057635 2.8312 BFGS: 1018 10:34:39 -957.073829 2.7814 BFGS: 1019 10:34:39 -957.089093 2.7262 BFGS: 1020 10:34:39 -957.105018 2.6745 BFGS: 1021 10:34:39 -957.119607 2.6191 BFGS: 1022 10:34:39 -957.135324 2.5651 BFGS: 1023 10:34:39 -957.149146 2.5101 BFGS: 1024 10:34:39 -957.164728 2.4514 BFGS: 1025 10:34:39 -957.177000 2.4075 BFGS: 1026 10:34:40 -957.192763 2.3389 BFGS: 1027 10:34:40 -957.205218 2.2890 BFGS: 1028 10:34:40 -957.219561 2.2266 BFGS: 1029 10:34:40 -957.231961 2.1709 BFGS: 1030 10:34:40 -957.245220 2.1114 BFGS: 1031 10:34:40 -957.257309 2.0523 BFGS: 1032 10:34:40 -957.269736 1.9934 BFGS: 1033 10:34:40 -957.281348 1.9322 BFGS: 1034 10:34:40 -957.293044 1.8729 BFGS: 1035 10:34:40 -957.304084 1.8103 BFGS: 1036 10:34:40 -957.315081 1.7502 BFGS: 1037 10:34:41 -957.325490 1.6865 BFGS: 1038 10:34:41 -957.335789 1.6254 BFGS: 1039 10:34:41 -957.345524 1.5608 BFGS: 1040 10:34:41 -957.355113 1.4986 BFGS: 1041 10:34:41 -957.364137 1.4331 BFGS: 1042 10:34:41 -957.373002 1.3698 BFGS: 1043 10:34:41 -957.381279 1.3035 BFGS: 1044 10:34:41 -957.389402 1.2390 BFGS: 1045 10:34:41 -957.396900 1.1720 BFGS: 1046 10:34:42 -957.404265 1.1063 BFGS: 1047 10:34:42 -957.410946 1.0386 BFGS: 1048 10:34:42 -957.417541 0.9715 BFGS: 1049 10:34:42 -957.423367 0.9035 BFGS: 1050 10:34:42 -957.429182 0.8347 BFGS: 1051 10:34:42 -957.434115 0.7666 BFGS: 1052 10:34:42 -957.439138 0.6955 BFGS: 1053 10:34:42 -957.443149 0.6281 BFGS: 1054 10:34:42 -957.447340 0.5538 BFGS: 1055 10:34:42 -957.450440 0.4875 BFGS: 1056 10:34:42 -957.453691 0.4098 BFGS: 1057 10:34:42 -957.455929 0.3445 BFGS: 1058 10:34:42 -957.458159 0.2692 BFGS: 1059 10:34:43 -957.459537 0.2110 BFGS: 1060 10:34:43 -957.460733 0.1192 BFGS: 1061 10:34:43 -957.461275 0.0656 BFGS: 1062 10:34:43 -957.461431 0.0128 BFGS: 1063 10:34:43 -957.461434 0.0059 BFGS: 1064 10:34:43 -957.461435 0.0006 BFGS: 1065 10:34:43 -957.461436 0.0006 BFGS: 1066 10:34:43 -957.461436 0.0004 BFGS: 1067 10:34:43 -957.461436 0.0002 BFGS: 1068 10:34:44 -957.461436 0.0001 BFGS: 1069 10:34:44 -957.461436 0.0000 BFGS: 1070 10:34:44 -957.461436 0.0000 BFGS: 1071 10:34:44 -957.461436 0.0000 BFGS: 1072 10:34:44 -957.461436 0.0000 BFGS: 1073 10:34:44 -957.461436 0.0000 BFGS: 1074 10:34:44 -957.461436 0.0000 BFGS: 1075 10:34:44 -957.461436 0.0000 BFGS: 1076 10:34:45 -957.461436 0.0000 BFGS: 1077 10:34:45 -957.461436 0.0000 BFGS: 1078 10:34:45 -957.461436 0.0000 BFGS: 1079 10:34:45 -957.461436 0.0000 Minimization converged after 1079 steps. Maximum force component: 1.0676140114866154e-08 eV/Angstrom Maximum stress component: 8.912805104003524e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.88729142e-01 9.98944310e-01 5.43677090e-01] [3.11270858e-01 9.98944310e-01 9.56322910e-01] [1.88729142e-01 4.98944310e-01 5.43677090e-01] [8.11270858e-01 4.98944310e-01 9.56322910e-01] [3.11270858e-01 1.05569044e-03 4.56322910e-01] [6.88729142e-01 1.05569044e-03 4.36770896e-02] [8.11270858e-01 5.01055690e-01 4.56322910e-01] [1.88729142e-01 5.01055690e-01 4.36770896e-02] [1.63981872e-16 1.70442478e-01 2.50000000e-01] [5.00000000e-01 6.70442478e-01 2.50000000e-01] [1.00000000e+00 8.29557522e-01 7.50000000e-01] [5.00000000e-01 3.29557522e-01 7.50000000e-01] [5.12108224e-01 6.00577080e-01 6.92434614e-01] [4.87891776e-01 6.00577080e-01 8.07565386e-01] [1.21082244e-02 1.00577080e-01 6.92434614e-01] [9.87891776e-01 1.00577080e-01 8.07565386e-01] [4.87891776e-01 3.99422920e-01 3.07565386e-01] [5.12108224e-01 3.99422920e-01 1.92434614e-01] [9.87891776e-01 8.99422920e-01 3.07565386e-01] [1.21082244e-02 8.99422920e-01 1.92434614e-01] [6.11317379e-01 3.56896630e-01 6.96989806e-01] [3.88682621e-01 3.56896630e-01 8.03010194e-01] [1.11317379e-01 8.56896630e-01 6.96989806e-01] [8.88682621e-01 8.56896630e-01 8.03010194e-01] [3.88682621e-01 6.43103370e-01 3.03010194e-01] [6.11317379e-01 6.43103370e-01 1.96989806e-01] [8.88682621e-01 1.43103370e-01 3.03010194e-01] [1.11317379e-01 1.43103370e-01 1.96989806e-01] [8.34536816e-01 1.47629408e-01 8.02984794e-01] [1.65463184e-01 1.47629408e-01 6.97015206e-01] [3.34536816e-01 6.47629408e-01 8.02984794e-01] [6.65463184e-01 6.47629408e-01 6.97015206e-01] [1.65463184e-01 8.52370592e-01 1.97015206e-01] [8.34536816e-01 8.52370592e-01 3.02984794e-01] [6.65463184e-01 3.52370592e-01 1.97015206e-01] [3.34536816e-01 3.52370592e-01 3.02984794e-01] [2.10627035e-16 1.00000000e+00 1.55746531e-16] [1.08558184e-16 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.34187079e-01 9.78853457e-01 7.68862422e-01] [3.65812921e-01 9.78853457e-01 7.31137578e-01] [1.34187079e-01 4.78853457e-01 7.68862422e-01] [8.65812921e-01 4.78853457e-01 7.31137578e-01] [3.65812921e-01 2.11465433e-02 2.31137578e-01] [6.34187079e-01 2.11465433e-02 2.68862422e-01] [8.65812921e-01 5.21146543e-01 2.31137578e-01] [1.34187079e-01 5.21146543e-01 2.68862422e-01]] cellpar = Cell([[8.181588802067301, 1.6185494073442994e-17, 2.5354936241306154], [-5.494298655767638e-17, 4.28810626383514, 1.695643614564197e-17], [-8.45954703448653, -1.5473638406121048e-17, 5.826845717088757]]) forces = [[-1.04577635e-09 4.52057024e-09 3.78806422e-09] [ 1.04577635e-09 4.52057024e-09 -3.78806422e-09] [-1.04577635e-09 4.52057024e-09 3.78806422e-09] [ 1.04577635e-09 4.52057024e-09 -3.78806422e-09] [ 1.04577635e-09 -4.52057024e-09 -3.78806422e-09] [-1.04577635e-09 -4.52057024e-09 3.78806422e-09] [ 1.04577635e-09 -4.52057024e-09 -3.78806422e-09] [-1.04577635e-09 -4.52057024e-09 3.78806422e-09] [ 1.36843724e-25 -1.06761401e-08 -4.22006037e-26] [ 1.36843724e-25 -1.06761401e-08 -4.22006037e-26] [-1.36843724e-25 1.06761401e-08 4.22006037e-26] [-1.36837270e-25 1.06761401e-08 4.22026039e-26] [ 1.88922216e-09 -1.08188823e-09 3.59369228e-09] [-1.88922216e-09 -1.08188823e-09 -3.59369228e-09] [ 1.88922216e-09 -1.08188823e-09 3.59369228e-09] [-1.88922216e-09 -1.08188823e-09 -3.59369228e-09] [-1.88922216e-09 1.08188823e-09 -3.59369228e-09] [ 1.88922216e-09 1.08188823e-09 3.59369228e-09] [-1.88922216e-09 1.08188823e-09 -3.59369228e-09] [ 1.88922216e-09 1.08188823e-09 3.59369228e-09] [ 1.13643706e-10 1.26240194e-09 1.34904530e-09] [-1.13643706e-10 1.26240194e-09 -1.34904530e-09] [ 1.13643706e-10 1.26240194e-09 1.34904530e-09] [-1.13643706e-10 1.26240194e-09 -1.34904530e-09] [-1.13643706e-10 -1.26240194e-09 -1.34904530e-09] [ 1.13643706e-10 -1.26240194e-09 1.34904530e-09] [-1.13643706e-10 -1.26240194e-09 -1.34904530e-09] [ 1.13643706e-10 -1.26240194e-09 1.34904530e-09] [ 6.09676983e-09 -5.18290803e-10 -4.70020645e-09] [-6.09676983e-09 -5.18290803e-10 4.70020645e-09] [ 6.09676983e-09 -5.18290803e-10 -4.70020645e-09] [-6.09676983e-09 -5.18290803e-10 4.70020645e-09] [-6.09676983e-09 5.18290803e-10 4.70020645e-09] [ 6.09676983e-09 5.18290803e-10 -4.70020645e-09] [-6.09676983e-09 5.18290803e-10 4.70020645e-09] [ 6.09676983e-09 5.18290803e-10 -4.70020645e-09] [ 2.13548990e-28 3.90609549e-46 -1.47090265e-28] [-2.13548990e-28 -3.90609549e-46 1.47090265e-28] [-3.16815159e-28 -5.94899205e-46 1.15087836e-28] [ 7.01665225e-30 -1.79697634e-47 -2.11095123e-28] [ 3.83227432e-09 -5.82571724e-09 2.58392470e-09] [-3.83227432e-09 -5.82571724e-09 -2.58392470e-09] [ 3.83227432e-09 -5.82571724e-09 2.58392470e-09] [-3.83227432e-09 -5.82571724e-09 -2.58392470e-09] [-3.83227432e-09 5.82571724e-09 -2.58392470e-09] [ 3.83227432e-09 5.82571724e-09 2.58392470e-09] [-3.83227432e-09 5.82571724e-09 -2.58392470e-09] [ 3.83227432e-09 5.82571724e-09 2.58392470e-09]] stress = [ 4.33878886e-11 -8.91280510e-11 -6.60318728e-11 2.55581256e-28 1.02566665e-11 7.34810926e-28] energy per atom = -19.94711324249916 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0