element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF216_69_himn3p_f2mp Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.7678', '0.77069193', '1.0163498', '0.30258737', '0.14901072', '0.81312348', '0.11580757', '0.30035649', '0.91112624', '0.39011746', '0.68350519', '0.84874492', '0.31836228', '0.80138639', '0.31809018', '0.80381751', '0.92508985', '0.37370542', '0.73399681', '0.92491515', '0.35608132', '0.88131546', '0.87530517', '0.38693959', '0.80936779'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.30258737 0. ] [0. 0. 0.14901072] [0. 0.81312348 0.11580757] [0.84874492 0. 0.31836228] [0.80138639 0.81809018 0.30381751] [0.92508985 0.37370542 0.73399681] [0.92491515 0.35608132 0.88131546] [0.25 0.25 0.25 ] [0. 0.30035649 0.91112624] [0. 0.39011746 0.68350519] [0.87530517 0.38693959 0.80936779]] spacegroup = 69 cell = [[17.7678, 0, 0], [0, 13.6935, 0], [0, 0, 18.0583]] ========================================= Step Time Energy fmax BFGS: 0 09:59:54 -1400.691310 2.409373 BFGS: 1 09:59:56 -1402.571904 2.259308 BFGS: 2 09:59:57 -1403.146032 1.356789 BFGS: 3 10:00:02 -1403.798732 1.298756 BFGS: 4 10:00:05 -1404.132587 0.377895 BFGS: 5 10:00:11 -1404.191772 0.160959 BFGS: 6 10:00:20 -1404.229221 0.136475 BFGS: 7 10:00:22 -1404.269408 0.145059 BFGS: 8 10:00:23 -1404.307959 0.158900 BFGS: 9 10:00:27 -1404.347882 0.156734 BFGS: 10 10:00:32 -1404.387677 0.152443 BFGS: 11 10:00:34 -1404.429759 0.149296 BFGS: 12 10:00:38 -1404.473525 0.207131 BFGS: 13 10:00:40 -1404.509848 0.191876 BFGS: 14 10:00:41 -1404.539643 0.160206 BFGS: 15 10:00:43 -1404.560691 0.152188 BFGS: 16 10:00:45 -1404.581233 0.153047 BFGS: 17 10:00:48 -1404.597891 0.147323 BFGS: 18 10:00:51 -1404.619004 0.151028 BFGS: 19 10:00:54 -1404.645850 0.147393 BFGS: 20 10:01:02 -1404.670079 0.139734 BFGS: 21 10:01:06 -1404.689776 0.132937 BFGS: 22 10:01:12 -1404.708313 0.128113 BFGS: 23 10:01:14 -1404.729050 0.125607 BFGS: 24 10:01:15 -1404.751892 0.140338 BFGS: 25 10:01:17 -1404.778930 0.208041 BFGS: 26 10:01:19 -1404.810978 0.267561 BFGS: 27 10:01:24 -1404.841205 0.270254 BFGS: 28 10:01:26 -1404.867634 0.178754 BFGS: 29 10:01:28 -1404.890155 0.153448 BFGS: 30 10:01:29 -1404.900350 0.137315 BFGS: 31 10:01:31 -1404.907879 0.132846 BFGS: 32 10:01:32 -1404.913682 0.133213 BFGS: 33 10:01:32 -1404.919541 0.136927 BFGS: 34 10:01:33 -1404.925828 0.144066 BFGS: 35 10:01:35 -1404.932466 0.150793 BFGS: 36 10:01:36 -1404.940234 0.156175 BFGS: 37 10:01:38 -1404.949410 0.159524 BFGS: 38 10:01:40 -1404.959769 0.166203 BFGS: 39 10:01:42 -1404.970915 0.179234 BFGS: 40 10:01:43 -1404.984450 0.186918 BFGS: 41 10:01:44 -1404.995213 0.186275 BFGS: 42 10:01:47 -1405.006903 0.173262 BFGS: 43 10:01:52 -1405.018874 0.165083 BFGS: 44 10:01:53 -1405.030624 0.167094 BFGS: 45 10:01:55 -1405.043689 0.165813 BFGS: 46 10:01:56 -1405.056897 0.163452 BFGS: 47 10:01:58 -1405.069656 0.161206 BFGS: 48 10:01:59 -1405.084620 0.158586 BFGS: 49 10:02:00 -1405.098549 0.154590 BFGS: 50 10:02:01 -1405.110856 0.151292 BFGS: 51 10:02:02 -1405.122501 0.147705 BFGS: 52 10:02:04 -1405.135038 0.148216 BFGS: 53 10:02:04 -1405.149934 0.158968 BFGS: 54 10:02:09 -1405.164033 0.168782 BFGS: 55 10:02:10 -1405.178109 0.177665 BFGS: 56 10:02:11 -1405.192619 0.185072 BFGS: 57 10:02:15 -1405.208002 0.190408 BFGS: 58 10:02:17 -1405.224770 0.192802 BFGS: 59 10:02:19 -1405.243597 0.190744 BFGS: 60 10:02:21 -1405.265463 0.181357 BFGS: 61 10:02:22 -1405.291354 0.183574 BFGS: 62 10:02:23 -1405.318588 0.194101 BFGS: 63 10:02:28 -1405.341551 0.221399 BFGS: 64 10:02:29 -1405.358015 0.239700 BFGS: 65 10:02:32 -1405.372080 0.251521 BFGS: 66 10:02:33 -1405.384468 0.256055 BFGS: 67 10:02:36 -1405.395893 0.255269 BFGS: 68 10:02:38 -1405.406630 0.251783 BFGS: 69 10:02:39 -1405.416852 0.246067 BFGS: 70 10:02:40 -1405.426656 0.239066 BFGS: 71 10:02:42 -1405.436124 0.231125 BFGS: 72 10:02:43 -1405.445320 0.222714 BFGS: 73 10:02:44 -1405.454303 0.214091 BFGS: 74 10:02:45 -1405.463124 0.205967 BFGS: 75 10:02:46 -1405.471834 0.203579 BFGS: 76 10:02:46 -1405.480479 0.200870 BFGS: 77 10:02:47 -1405.489100 0.197918 BFGS: 78 10:02:48 -1405.497738 0.194751 BFGS: 79 10:02:52 -1405.506425 0.191388 BFGS: 80 10:02:56 -1405.515191 0.187850 BFGS: 81 10:02:58 -1405.524061 0.184145 BFGS: 82 10:03:01 -1405.533055 0.180278 BFGS: 83 10:03:02 -1405.542186 0.176250 BFGS: 84 10:03:07 -1405.551465 0.172058 BFGS: 85 10:03:09 -1405.560895 0.167705 BFGS: 86 10:03:09 -1405.570479 0.163157 BFGS: 87 10:03:10 -1405.580211 0.158436 BFGS: 88 10:03:12 -1405.590083 0.153528 BFGS: 89 10:03:14 -1405.600082 0.148390 BFGS: 90 10:03:15 -1405.610190 0.143045 BFGS: 91 10:03:16 -1405.620387 0.137463 BFGS: 92 10:03:17 -1405.630643 0.134935 BFGS: 93 10:03:19 -1405.640928 0.133146 BFGS: 94 10:03:20 -1405.651200 0.130920 BFGS: 95 10:03:20 -1405.661414 0.128237 BFGS: 96 10:03:22 -1405.671517 0.125032 BFGS: 97 10:03:26 -1405.681446 0.121245 BFGS: 98 10:03:28 -1405.691130 0.116782 BFGS: 99 10:03:29 -1405.700486 0.111531 BFGS: 100 10:03:30 -1405.711195 0.113587 BFGS: 101 10:03:31 -1405.723911 0.138523 BFGS: 102 10:03:32 -1405.741498 0.075325 BFGS: 103 10:03:33 -1405.753251 0.069526 BFGS: 104 10:03:36 -1405.760980 0.060408 BFGS: 105 10:03:39 -1405.764115 0.052953 BFGS: 106 10:03:43 -1405.766219 0.049503 BFGS: 107 10:03:46 -1405.767456 0.054340 BFGS: 108 10:03:50 -1405.768769 0.063177 BFGS: 109 10:03:51 -1405.770652 0.080383 BFGS: 110 10:03:51 -1405.772547 0.076156 BFGS: 111 10:03:52 -1405.774864 0.069613 BFGS: 112 10:03:53 -1405.776575 0.058446 BFGS: 113 10:03:55 -1405.778079 0.061552 BFGS: 114 10:03:57 -1405.779011 0.061315 BFGS: 115 10:03:58 -1405.779724 0.057897 BFGS: 116 10:03:59 -1405.780310 0.057383 BFGS: 117 10:04:00 -1405.781042 0.057298 BFGS: 118 10:04:02 -1405.781887 0.057496 BFGS: 119 10:04:04 -1405.782765 0.057708 BFGS: 120 10:04:05 -1405.783521 0.057601 BFGS: 121 10:04:06 -1405.784178 0.057167 BFGS: 122 10:04:07 -1405.784855 0.056622 BFGS: 123 10:04:08 -1405.785585 0.056407 BFGS: 124 10:04:13 -1405.786284 0.056737 BFGS: 125 10:04:15 -1405.786936 0.057445 BFGS: 126 10:04:16 -1405.787617 0.058332 BFGS: 127 10:04:18 -1405.788395 0.059227 BFGS: 128 10:04:19 -1405.789109 0.059511 BFGS: 129 10:04:21 -1405.789508 0.058813 BFGS: 130 10:04:22 -1405.789667 0.057720 BFGS: 131 10:04:24 -1405.789758 0.056713 BFGS: 132 10:04:24 -1405.789863 0.056001 BFGS: 133 10:04:25 -1405.789996 0.055578 BFGS: 134 10:04:26 -1405.790161 0.055390 BFGS: 135 10:04:27 -1405.790397 0.057744 BFGS: 136 10:04:28 -1405.790659 0.057746 BFGS: 137 10:04:28 -1405.790831 0.055335 BFGS: 138 10:04:30 -1405.790862 0.054997 BFGS: 139 10:04:31 -1405.790855 0.054351 BFGS: 140 10:04:32 -1405.790908 0.053037 BFGS: 141 10:04:33 -1405.791211 0.050185 BFGS: 142 10:04:35 -1405.792041 0.047239 BFGS: 143 10:04:35 -1405.793170 0.051405 BFGS: 144 10:04:35 -1405.794538 0.052566 BFGS: 145 10:04:36 -1405.796065 0.051618 BFGS: 146 10:04:36 -1405.797681 0.049056 BFGS: 147 10:04:36 -1405.799318 0.045208 BFGS: 148 10:04:37 -1405.800918 0.040319 BFGS: 149 10:04:37 -1405.802428 0.034578 BFGS: 150 10:04:40 -1405.801424 0.030258 BFGS: 151 10:04:44 -1405.805126 0.032017 BFGS: 152 10:04:48 -1405.806178 0.032909 BFGS: 153 10:04:49 -1405.804606 0.033790 BFGS: 154 10:04:50 -1405.805190 0.034610 BFGS: 155 10:04:51 -1405.807718 0.035070 BFGS: 156 10:04:52 -1405.805478 0.034705 BFGS: 157 10:04:55 -1405.805501 0.034624 BFGS: 158 10:04:56 -1405.805591 0.033788 BFGS: 159 10:04:57 -1405.808008 0.033562 BFGS: 160 10:04:58 -1405.805902 0.033009 BFGS: 161 10:05:00 -1405.806181 0.031713 BFGS: 162 10:05:01 -1405.807214 0.028672 BFGS: 163 10:05:02 -1405.808694 0.028944 BFGS: 164 10:05:03 -1405.810029 0.031916 BFGS: 165 10:05:05 -1405.811209 0.036332 BFGS: 166 10:05:07 -1405.812229 0.037646 BFGS: 167 10:05:07 -1405.813032 0.037109 BFGS: 168 10:05:08 -1405.813561 0.035486 BFGS: 169 10:05:10 -1405.813754 0.033061 BFGS: 170 10:05:11 -1405.813742 0.030991 BFGS: 171 10:05:12 -1405.813648 0.029673 BFGS: 172 10:05:13 -1405.813598 0.028014 BFGS: 173 10:05:14 -1405.813505 0.027310 BFGS: 174 10:05:18 -1405.813513 0.027341 BFGS: 175 10:05:20 -1405.813570 0.027201 BFGS: 176 10:05:22 -1405.813633 0.027871 BFGS: 177 10:05:24 -1405.813738 0.028741 BFGS: 178 10:05:26 -1405.813800 0.028309 BFGS: 179 10:05:27 -1405.813811 0.026835 BFGS: 180 10:05:29 -1405.813809 0.026216 BFGS: 181 10:05:31 -1405.813816 0.026190 BFGS: 182 10:05:31 -1405.813861 0.026104 BFGS: 183 10:05:32 -1405.814024 0.025822 BFGS: 184 10:05:32 -1405.814497 0.027153 BFGS: 185 10:05:32 -1405.815666 0.030050 BFGS: 186 10:05:34 -1405.819873 0.029667 BFGS: 187 10:05:34 -1405.819503 0.026133 BFGS: 188 10:05:35 -1405.823580 0.026485 BFGS: 189 10:05:36 -1405.821802 0.024101 BFGS: 190 10:05:37 -1405.824154 0.026254 BFGS: 191 10:05:38 -1405.824118 0.026078 BFGS: 192 10:05:39 -1405.821518 0.023453 BFGS: 193 10:05:40 -1405.821709 0.023524 BFGS: 194 10:05:42 -1405.824112 0.026649 BFGS: 195 10:05:43 -1405.824127 0.026142 BFGS: 196 10:05:44 -1405.821380 0.023701 BFGS: 197 10:05:45 -1405.821720 0.023520 BFGS: 198 10:05:46 -1405.824061 0.026625 BFGS: 199 10:05:47 -1405.824126 0.026120 BFGS: 200 10:05:48 -1405.821397 0.023683 BFGS: 201 10:05:49 -1405.821724 0.023501 BFGS: 202 10:05:50 -1405.824079 0.026618 BFGS: 203 10:05:50 -1405.824128 0.026076 BFGS: 204 10:05:50 -1405.821432 0.023622 BFGS: 205 10:05:51 -1405.821727 0.023488 BFGS: 206 10:05:51 -1405.824089 0.026599 BFGS: 207 10:05:51 -1405.824134 0.026054 BFGS: 208 10:05:51 -1405.821440 0.023611 BFGS: 209 10:05:51 -1405.821728 0.023474 BFGS: 210 10:05:52 -1405.824095 0.026576 BFGS: 211 10:05:52 -1405.824140 0.026036 BFGS: 212 10:05:52 -1405.821443 0.023609 BFGS: 213 10:05:52 -1405.821730 0.023461 BFGS: 214 10:05:53 -1405.824101 0.026557 BFGS: 215 10:05:53 -1405.824145 0.026021 BFGS: 216 10:05:53 -1405.821445 0.023608 BFGS: 217 10:05:54 -1405.821731 0.023447 BFGS: 218 10:05:55 -1405.824107 0.026542 BFGS: 219 10:05:56 -1405.824151 0.026007 BFGS: 220 10:05:58 -1405.821447 0.023608 BFGS: 221 10:05:58 -1405.821733 0.023434 BFGS: 222 10:05:59 -1405.824112 0.026528 BFGS: 223 10:06:00 -1405.824157 0.025994 BFGS: 224 10:06:01 -1405.821448 0.023608 BFGS: 225 10:06:02 -1405.821734 0.023421 BFGS: 226 10:06:04 -1405.824118 0.026516 BFGS: 227 10:06:05 -1405.824162 0.025981 BFGS: 228 10:06:06 -1405.821449 0.023608 BFGS: 229 10:06:08 -1405.821735 0.023409 BFGS: 230 10:06:10 -1405.824123 0.026505 BFGS: 231 10:06:11 -1405.824167 0.025969 BFGS: 232 10:06:13 -1405.821450 0.023608 BFGS: 233 10:06:13 -1405.821736 0.023397 BFGS: 234 10:06:14 -1405.824128 0.026494 BFGS: 235 10:06:15 -1405.824172 0.025958 BFGS: 236 10:06:16 -1405.821451 0.023608 BFGS: 237 10:06:17 -1405.821737 0.023385 BFGS: 238 10:06:18 -1405.824133 0.026483 BFGS: 239 10:06:19 -1405.824177 0.025947 BFGS: 240 10:06:21 -1405.821452 0.023608 BFGS: 241 10:06:23 -1405.821738 0.023374 BFGS: 242 10:06:28 -1405.824137 0.026473 BFGS: 243 10:06:33 -1405.824181 0.025936 BFGS: 244 10:06:33 -1405.821453 0.023608 BFGS: 245 10:06:36 -1405.821739 0.023364 BFGS: 246 10:06:37 -1405.824142 0.026464 BFGS: 247 10:06:38 -1405.824185 0.025926 BFGS: 248 10:06:39 -1405.821454 0.023608 BFGS: 249 10:06:40 -1405.821740 0.023353 BFGS: 250 10:06:42 -1405.824146 0.026455 BFGS: 251 10:06:44 -1405.824190 0.025916 BFGS: 252 10:06:46 -1405.821455 0.023608 BFGS: 253 10:06:50 -1405.821741 0.023343 BFGS: 254 10:06:56 -1405.824151 0.026446 BFGS: 255 10:06:57 -1405.824194 0.025906 BFGS: 256 10:06:58 -1405.821456 0.023608 BFGS: 257 10:06:59 -1405.821742 0.023334 BFGS: 258 10:07:03 -1405.824155 0.026437 BFGS: 259 10:07:05 -1405.824198 0.025897 BFGS: 260 10:07:07 -1405.821457 0.023608 BFGS: 261 10:07:11 -1405.821743 0.023324 BFGS: 262 10:07:14 -1405.824159 0.026428 BFGS: 263 10:07:15 -1405.824202 0.025888 BFGS: 264 10:07:17 -1405.821458 0.023608 BFGS: 265 10:07:18 -1405.821744 0.023316 BFGS: 266 10:07:20 -1405.824162 0.026420 BFGS: 267 10:07:21 -1405.824205 0.025879 BFGS: 268 10:07:22 -1405.821458 0.023607 BFGS: 269 10:07:23 -1405.821745 0.023307 BFGS: 270 10:07:24 -1405.824166 0.026412 BFGS: 271 10:07:24 -1405.824209 0.025871 BFGS: 272 10:07:25 -1405.821459 0.023607 BFGS: 273 10:07:27 -1405.821746 0.023298 BFGS: 274 10:07:27 -1405.824170 0.026405 BFGS: 275 10:07:28 -1405.824212 0.025862 BFGS: 276 10:07:28 -1405.821460 0.023607 BFGS: 277 10:07:29 -1405.821747 0.023290 BFGS: 278 10:07:30 -1405.824173 0.026397 BFGS: 279 10:07:33 -1405.824216 0.025854 BFGS: 280 10:07:34 -1405.821461 0.023607 BFGS: 281 10:07:35 -1405.821748 0.023291 BFGS: 282 10:07:36 -1405.824177 0.026390 BFGS: 283 10:07:37 -1405.824219 0.025847 BFGS: 284 10:07:39 -1405.821462 0.023607 BFGS: 285 10:07:39 -1405.821749 0.023292 BFGS: 286 10:07:40 -1405.824180 0.026383 BFGS: 287 10:07:41 -1405.824222 0.025839 BFGS: 288 10:07:42 -1405.821463 0.023607 BFGS: 289 10:07:43 -1405.821750 0.023292 BFGS: 290 10:07:45 -1405.824183 0.026376 BFGS: 291 10:07:46 -1405.823552 0.024564 BFGS: 292 10:07:47 -1405.821882 0.023557 BFGS: 293 10:07:48 -1405.821894 0.023607 BFGS: 294 10:07:49 -1405.824220 0.026306 BFGS: 295 10:07:50 -1405.824231 0.025977 BFGS: 296 10:07:51 -1405.821441 0.023623 BFGS: 297 10:07:52 -1405.821765 0.023300 BFGS: 298 10:07:53 -1405.824202 0.026335 BFGS: 299 10:07:54 -1405.821892 0.023582 BFGS: 300 10:07:55 -1405.824232 0.025967 BFGS: 301 10:07:56 -1405.824234 0.025875 BFGS: 302 10:07:57 -1405.821448 0.023601 BFGS: 303 10:07:59 -1405.821751 0.023288 BFGS: 304 10:08:00 -1405.824197 0.026339 BFGS: 305 10:08:01 -1405.821886 0.023558 BFGS: 306 10:08:02 -1405.824234 0.025950 BFGS: 307 10:08:03 -1405.824237 0.025855 BFGS: 308 10:08:03 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0.000000 BFGS: 9849 12:42:16 -1405.837610 0.000000 BFGS: 9850 12:42:17 -1405.837610 0.000000 BFGS: 9851 12:42:19 -1405.837610 0.000000 BFGS: 9852 12:42:20 -1405.837610 0.000000 BFGS: 9853 12:42:21 -1405.837610 0.000000 BFGS: 9854 12:42:22 -1405.837610 0.000000 BFGS: 9855 12:42:26 -1405.837610 0.000000 BFGS: 9856 12:42:28 -1405.837610 0.000000 BFGS: 9857 12:42:30 -1405.837610 0.000000 BFGS: 9858 12:42:33 -1405.837610 0.000000 BFGS: 9859 12:42:34 -1405.837610 0.000000 BFGS: 9860 12:42:35 -1405.837610 0.000000 BFGS: 9861 12:42:36 -1405.837610 0.000000 BFGS: 9862 12:42:37 -1405.837610 0.000000 BFGS: 9863 12:42:39 -1405.837610 0.000000 BFGS: 9864 12:42:41 -1405.837610 0.000000 BFGS: 9865 12:42:42 -1405.837610 0.000000 BFGS: 9866 12:42:42 -1405.837610 0.000000 BFGS: 9867 12:42:43 -1405.837610 0.000000 BFGS: 9868 12:42:44 -1405.837610 0.000000 BFGS: 9869 12:42:44 -1405.837610 0.000000 BFGS: 9870 12:42:45 -1405.837610 0.000000 BFGS: 9871 12:42:46 -1405.837610 0.000000 BFGS: 9872 12:42:46 -1405.837610 0.000000 BFGS: 9873 12:42:46 -1405.837610 0.000000 BFGS: 9874 12:42:47 -1405.837610 0.000000 BFGS: 9875 12:42:48 -1405.837610 0.000000 BFGS: 9876 12:42:49 -1405.837610 0.000000 BFGS: 9877 12:42:49 -1405.837610 0.000000 BFGS: 9878 12:42:50 -1405.837610 0.000000 BFGS: 9879 12:42:51 -1405.837610 0.000000 BFGS: 9880 12:42:52 -1405.837610 0.000000 BFGS: 9881 12:42:56 -1405.837610 0.000000 BFGS: 9882 12:42:58 -1405.837610 0.000000 BFGS: 9883 12:43:01 -1405.837610 0.000000 BFGS: 9884 12:43:04 -1405.837610 0.000000 BFGS: 9885 12:43:06 -1405.837610 0.000000 BFGS: 9886 12:43:07 -1405.837610 0.000000 BFGS: 9887 12:43:09 -1405.837610 0.000000 BFGS: 9888 12:43:10 -1405.837610 0.000000 BFGS: 9889 12:43:12 -1405.837610 0.000000 BFGS: 9890 12:43:12 -1405.837610 0.000000 BFGS: 9891 12:43:13 -1405.837610 0.000000 BFGS: 9892 12:43:14 -1405.837610 0.000000 BFGS: 9893 12:43:14 -1405.837610 0.000000 BFGS: 9894 12:43:15 -1405.837610 0.000000 BFGS: 9895 12:43:17 -1405.837610 0.000000 BFGS: 9896 12:43:18 -1405.837610 0.000000 BFGS: 9897 12:43:20 -1405.837610 0.000000 BFGS: 9898 12:43:22 -1405.837610 0.000000 BFGS: 9899 12:43:23 -1405.837610 0.000000 BFGS: 9900 12:43:25 -1405.837610 0.000000 BFGS: 9901 12:43:27 -1405.837610 0.000000 BFGS: 9902 12:43:30 -1405.837610 0.000000 BFGS: 9903 12:43:33 -1405.837610 0.000000 BFGS: 9904 12:43:36 -1405.837610 0.000000 BFGS: 9905 12:43:42 -1405.837610 0.000000 BFGS: 9906 12:43:48 -1405.837610 0.000000 BFGS: 9907 12:43:51 -1405.837610 0.000000 BFGS: 9908 12:43:53 -1405.837610 0.000000 BFGS: 9909 12:43:54 -1405.837610 0.000000 BFGS: 9910 12:43:56 -1405.837610 0.000000 BFGS: 9911 12:43:57 -1405.837610 0.000000 BFGS: 9912 12:43:58 -1405.837610 0.000000 BFGS: 9913 12:44:01 -1405.837610 0.000000 BFGS: 9914 12:44:03 -1405.837610 0.000000 BFGS: 9915 12:44:05 -1405.837610 0.000000 BFGS: 9916 12:44:06 -1405.837610 0.000000 BFGS: 9917 12:44:07 -1405.837610 0.000000 BFGS: 9918 12:44:08 -1405.837610 0.000000 BFGS: 9919 12:44:10 -1405.837610 0.000000 BFGS: 9920 12:44:13 -1405.837610 0.000000 BFGS: 9921 12:44:17 -1405.837610 0.000000 BFGS: 9922 12:44:19 -1405.837610 0.000000 BFGS: 9923 12:44:21 -1405.837610 0.000000 BFGS: 9924 12:44:25 -1405.837610 0.000000 BFGS: 9925 12:44:26 -1405.837610 0.000000 BFGS: 9926 12:44:28 -1405.837610 0.000000 BFGS: 9927 12:44:30 -1405.837610 0.000000 BFGS: 9928 12:44:32 -1405.837610 0.000000 BFGS: 9929 12:44:35 -1405.837610 0.000000 BFGS: 9930 12:44:36 -1405.837610 0.000000 BFGS: 9931 12:44:37 -1405.837610 0.000000 BFGS: 9932 12:44:38 -1405.837610 0.000000 BFGS: 9933 12:44:42 -1405.837610 0.000000 BFGS: 9934 12:44:44 -1405.837610 0.000000 BFGS: 9935 12:44:45 -1405.837610 0.000000 BFGS: 9936 12:44:47 -1405.837610 0.000000 BFGS: 9937 12:44:47 -1405.837610 0.000000 BFGS: 9938 12:44:48 -1405.837610 0.000000 BFGS: 9939 12:44:49 -1405.837610 0.000000 BFGS: 9940 12:44:51 -1405.837610 0.000000 BFGS: 9941 12:44:52 -1405.837610 0.000000 BFGS: 9942 12:44:53 -1405.837610 0.000000 BFGS: 9943 12:44:54 -1405.837610 0.000000 BFGS: 9944 12:44:56 -1405.837610 0.000000 BFGS: 9945 12:44:56 -1405.837610 0.000000 BFGS: 9946 12:44:58 -1405.837610 0.000000 BFGS: 9947 12:44:59 -1405.837610 0.000000 BFGS: 9948 12:44:59 -1405.837610 0.000000 BFGS: 9949 12:45:01 -1405.837610 0.000000 BFGS: 9950 12:45:03 -1405.837610 0.000000 BFGS: 9951 12:45:05 -1405.837610 0.000000 BFGS: 9952 12:45:06 -1405.837610 0.000000 BFGS: 9953 12:45:07 -1405.837610 0.000000 BFGS: 9954 12:45:08 -1405.837610 0.000000 BFGS: 9955 12:45:09 -1405.837610 0.000000 BFGS: 9956 12:45:13 -1405.837610 0.000000 BFGS: 9957 12:45:14 -1405.837610 0.000000 BFGS: 9958 12:45:18 -1405.837610 0.000000 BFGS: 9959 12:45:24 -1405.837610 0.000000 BFGS: 9960 12:45:27 -1405.837610 0.000000 BFGS: 9961 12:45:30 -1405.837610 0.000000 BFGS: 9962 12:45:34 -1405.837610 0.000000 BFGS: 9963 12:45:35 -1405.837610 0.000000 BFGS: 9964 12:45:37 -1405.837610 0.000000 BFGS: 9965 12:45:38 -1405.837610 0.000000 BFGS: 9966 12:45:40 -1405.837610 0.000000 BFGS: 9967 12:45:41 -1405.837610 0.000000 BFGS: 9968 12:45:42 -1405.837610 0.000000 BFGS: 9969 12:45:43 -1405.837610 0.000000 BFGS: 9970 12:45:45 -1405.837610 0.000000 BFGS: 9971 12:45:47 -1405.837610 0.000000 BFGS: 9972 12:45:49 -1405.837610 0.000000 BFGS: 9973 12:45:50 -1405.837610 0.000000 BFGS: 9974 12:45:51 -1405.837610 0.000000 BFGS: 9975 12:45:52 -1405.837610 0.000000 BFGS: 9976 12:45:53 -1405.837610 0.000000 BFGS: 9977 12:45:54 -1405.837610 0.000000 BFGS: 9978 12:45:55 -1405.837610 0.000000 BFGS: 9979 12:45:56 -1405.837610 0.000000 BFGS: 9980 12:45:56 -1405.837610 0.000000 BFGS: 9981 12:45:58 -1405.837610 0.000000 BFGS: 9982 12:45:58 -1405.837610 0.000000 BFGS: 9983 12:46:00 -1405.837610 0.000000 BFGS: 9984 12:46:00 -1405.837610 0.000000 BFGS: 9985 12:46:01 -1405.837610 0.000000 BFGS: 9986 12:46:03 -1405.837610 0.000000 BFGS: 9987 12:46:04 -1405.837610 0.000000 BFGS: 9988 12:46:05 -1405.837610 0.000000 BFGS: 9989 12:46:06 -1405.837610 0.000000 BFGS: 9990 12:46:06 -1405.837610 0.000000 BFGS: 9991 12:46:07 -1405.837610 0.000000 BFGS: 9992 12:46:07 -1405.837610 0.000000 BFGS: 9993 12:46:09 -1405.837610 0.000000 BFGS: 9994 12:46:11 -1405.837610 0.000000 BFGS: 9995 12:46:12 -1405.837610 0.000000 BFGS: 9996 12:46:13 -1405.837610 0.000000 BFGS: 9997 12:46:16 -1405.837610 0.000000 BFGS: 9998 12:46:18 -1405.837610 0.000000 BFGS: 9999 12:46:19 -1405.837610 0.000000 BFGS: 10000 12:46:20 -1405.837610 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.7992706954669677e-07 eV/Angstrom Maximum stress component: 6.714905566238576e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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', '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', '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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 3.38147736e-01 2.69568413e-34] [0.00000000e+00 6.61852264e-01 0.00000000e+00] [0.00000000e+00 8.38147736e-01 5.00000000e-01] [0.00000000e+00 1.61852264e-01 5.00000000e-01] [5.00000000e-01 3.38147736e-01 5.00000000e-01] [5.00000000e-01 6.61852264e-01 5.00000000e-01] [5.00000000e-01 8.38147736e-01 2.38226279e-34] [5.00000000e-01 1.61852264e-01 0.00000000e+00] [1.61584213e-34 4.07747914e-36 1.41333712e-01] [1.27569901e-34 0.00000000e+00 8.58666288e-01] [0.00000000e+00 5.00000000e-01 6.41333712e-01] [0.00000000e+00 5.00000000e-01 3.58666288e-01] [5.00000000e-01 3.85400900e-34 6.41333712e-01] [5.00000000e-01 4.00451505e-34 3.58666288e-01] [5.00000000e-01 5.00000000e-01 1.41333712e-01] [5.00000000e-01 5.00000000e-01 8.58666288e-01] [1.01736433e-36 8.04893464e-01 1.04045801e-01] [9.98286477e-37 1.95106536e-01 1.04045801e-01] [4.27282345e-38 8.04893464e-01 8.95954199e-01] [2.27533601e-37 1.95106536e-01 8.95954199e-01] [0.00000000e+00 3.04893464e-01 6.04045801e-01] [1.17995564e-36 6.95106536e-01 6.04045801e-01] [0.00000000e+00 3.04893464e-01 3.95954199e-01] [4.56769734e-37 6.95106536e-01 3.95954199e-01] [5.00000000e-01 8.04893464e-01 6.04045801e-01] [5.00000000e-01 1.95106536e-01 6.04045801e-01] [5.00000000e-01 8.04893464e-01 3.95954199e-01] [5.00000000e-01 1.95106536e-01 3.95954199e-01] [5.00000000e-01 3.04893464e-01 1.04045801e-01] [5.00000000e-01 6.95106536e-01 1.04045801e-01] [5.00000000e-01 3.04893464e-01 8.95954199e-01] [5.00000000e-01 6.95106536e-01 8.95954199e-01] [8.45376311e-01 1.84287940e-37 2.95384851e-01] [1.54623689e-01 0.00000000e+00 2.95384851e-01] [1.54623689e-01 0.00000000e+00 7.04615149e-01] [8.45376311e-01 6.16083490e-37 7.04615149e-01] [8.45376311e-01 5.00000000e-01 7.95384851e-01] [1.54623689e-01 5.00000000e-01 7.95384851e-01] [1.54623689e-01 5.00000000e-01 2.04615149e-01] [8.45376311e-01 5.00000000e-01 2.04615149e-01] [3.45376311e-01 0.00000000e+00 7.95384851e-01] [6.54623689e-01 4.41619147e-37 7.95384851e-01] [6.54623689e-01 0.00000000e+00 2.04615149e-01] [3.45376311e-01 0.00000000e+00 2.04615149e-01] [3.45376311e-01 5.00000000e-01 2.95384851e-01] [6.54623689e-01 5.00000000e-01 2.95384851e-01] [6.54623689e-01 5.00000000e-01 7.04615149e-01] [3.45376311e-01 5.00000000e-01 7.04615149e-01] [8.02694123e-01 8.16968801e-01 3.04059085e-01] [1.97305877e-01 1.83031199e-01 3.04059085e-01] [1.97305877e-01 8.16968801e-01 6.95940915e-01] [8.02694123e-01 1.83031199e-01 6.95940915e-01] [8.02694123e-01 3.16968801e-01 8.04059085e-01] [1.97305877e-01 6.83031199e-01 8.04059085e-01] [1.97305877e-01 3.16968801e-01 1.95940915e-01] [8.02694123e-01 6.83031199e-01 1.95940915e-01] [3.02694123e-01 8.16968801e-01 8.04059085e-01] [6.97305877e-01 1.83031199e-01 8.04059085e-01] [6.97305877e-01 8.16968801e-01 1.95940915e-01] [3.02694123e-01 1.83031199e-01 1.95940915e-01] [3.02694123e-01 3.16968801e-01 3.04059085e-01] [6.97305877e-01 6.83031199e-01 3.04059085e-01] [6.97305877e-01 3.16968801e-01 6.95940915e-01] [3.02694123e-01 6.83031199e-01 6.95940915e-01] [1.97305877e-01 1.83031199e-01 6.95940915e-01] [8.02694123e-01 8.16968801e-01 6.95940915e-01] [8.02694123e-01 1.83031199e-01 3.04059085e-01] [1.97305877e-01 8.16968801e-01 3.04059085e-01] [1.97305877e-01 6.83031199e-01 1.95940915e-01] [8.02694123e-01 3.16968801e-01 1.95940915e-01] [8.02694123e-01 6.83031199e-01 8.04059085e-01] [1.97305877e-01 3.16968801e-01 8.04059085e-01] [6.97305877e-01 1.83031199e-01 1.95940915e-01] [3.02694123e-01 8.16968801e-01 1.95940915e-01] [3.02694123e-01 1.83031199e-01 8.04059085e-01] [6.97305877e-01 8.16968801e-01 8.04059085e-01] [6.97305877e-01 6.83031199e-01 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4.10524245e-01] [5.00000000e-01 6.85965413e-01 4.10524245e-01] [5.00000000e-01 3.14034587e-01 5.89475755e-01] [5.00000000e-01 6.85965413e-01 5.89475755e-01] [5.00000000e-01 8.14034587e-01 9.10524245e-01] [5.00000000e-01 1.85965413e-01 9.10524245e-01] [5.00000000e-01 8.14034587e-01 8.94757549e-02] [5.00000000e-01 1.85965413e-01 8.94757549e-02] [4.17293432e-36 3.86172566e-01 6.71845152e-01] [0.00000000e+00 6.13827434e-01 6.71845152e-01] [1.89231865e-36 3.86172566e-01 3.28154848e-01] [0.00000000e+00 6.13827434e-01 3.28154848e-01] [2.15911591e-36 8.86172566e-01 1.71845152e-01] [0.00000000e+00 1.13827434e-01 1.71845152e-01] [1.72673945e-36 8.86172566e-01 8.28154848e-01] [0.00000000e+00 1.13827434e-01 8.28154848e-01] [5.00000000e-01 3.86172566e-01 1.71845152e-01] [5.00000000e-01 6.13827434e-01 1.71845152e-01] [5.00000000e-01 3.86172566e-01 8.28154848e-01] [5.00000000e-01 6.13827434e-01 8.28154848e-01] [5.00000000e-01 8.86172566e-01 6.71845152e-01] [5.00000000e-01 1.13827434e-01 6.71845152e-01] [5.00000000e-01 8.86172566e-01 3.28154848e-01] [5.00000000e-01 1.13827434e-01 3.28154848e-01] [8.76222930e-01 3.87541215e-01 7.99082339e-01] [1.23777070e-01 6.12458785e-01 7.99082339e-01] [1.23777070e-01 3.87541215e-01 2.00917661e-01] [8.76222930e-01 6.12458785e-01 2.00917661e-01] [8.76222930e-01 8.87541215e-01 2.99082339e-01] [1.23777070e-01 1.12458785e-01 2.99082339e-01] [1.23777070e-01 8.87541215e-01 7.00917661e-01] [8.76222930e-01 1.12458785e-01 7.00917661e-01] [3.76222930e-01 3.87541215e-01 2.99082339e-01] [6.23777070e-01 6.12458785e-01 2.99082339e-01] [6.23777070e-01 3.87541215e-01 7.00917661e-01] [3.76222930e-01 6.12458785e-01 7.00917661e-01] [3.76222930e-01 8.87541215e-01 7.99082339e-01] [6.23777070e-01 1.12458785e-01 7.99082339e-01] [6.23777070e-01 8.87541215e-01 2.00917661e-01] [3.76222930e-01 1.12458785e-01 2.00917661e-01] [1.23777070e-01 6.12458785e-01 2.00917661e-01] [8.76222930e-01 3.87541215e-01 2.00917661e-01] [8.76222930e-01 6.12458785e-01 7.99082339e-01] [1.23777070e-01 3.87541215e-01 7.99082339e-01] [1.23777070e-01 1.12458785e-01 7.00917661e-01] [8.76222930e-01 8.87541215e-01 7.00917661e-01] [8.76222930e-01 1.12458785e-01 2.99082339e-01] [1.23777070e-01 8.87541215e-01 2.99082339e-01] [6.23777070e-01 6.12458785e-01 7.00917661e-01] [3.76222930e-01 3.87541215e-01 7.00917661e-01] [3.76222930e-01 6.12458785e-01 2.99082339e-01] [6.23777070e-01 3.87541215e-01 2.99082339e-01] [6.23777070e-01 1.12458785e-01 2.00917661e-01] [3.76222930e-01 8.87541215e-01 2.00917661e-01] [3.76222930e-01 1.12458785e-01 7.99082339e-01] [6.23777070e-01 8.87541215e-01 7.99082339e-01]] cellpar = Cell([[17.61801711618851, 5.294146115422989e-38, 0.0], [2.318947201055893e-37, 13.371798147513962, 0.0], [0.0, 0.0, 17.61313456919224]]) forces = [[ 1.00139356e-45 5.77435855e-08 0.00000000e+00] [-1.00139356e-45 -5.77435855e-08 0.00000000e+00] [ 1.00139356e-45 5.77435855e-08 0.00000000e+00] [-1.00139356e-45 -5.77435855e-08 0.00000000e+00] [ 1.00139356e-45 5.77435855e-08 0.00000000e+00] [-1.00139356e-45 -5.77435855e-08 0.00000000e+00] [ 1.00139356e-45 5.77435855e-08 0.00000000e+00] [-1.00139356e-45 -5.77435855e-08 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.02381415e-07] [ 0.00000000e+00 0.00000000e+00 1.02381415e-07] [ 0.00000000e+00 0.00000000e+00 -1.02381415e-07] [ 0.00000000e+00 0.00000000e+00 1.02381415e-07] [ 0.00000000e+00 0.00000000e+00 -1.02381415e-07] [ 0.00000000e+00 0.00000000e+00 1.02381415e-07] [ 0.00000000e+00 0.00000000e+00 -1.02381415e-07] [ 0.00000000e+00 0.00000000e+00 1.02381415e-07] [-1.08019311e-45 -6.22874219e-08 1.55958399e-07] [ 1.08019311e-45 6.22874219e-08 1.55958399e-07] [-1.08019311e-45 -6.22874219e-08 -1.55958399e-07] [ 1.08019311e-45 6.22874219e-08 -1.55958399e-07] [-1.08019311e-45 -6.22874219e-08 1.55958399e-07] [ 1.08019311e-45 6.22874219e-08 1.55958399e-07] [-1.08019311e-45 -6.22874219e-08 -1.55958399e-07] [ 1.08019311e-45 6.22874219e-08 -1.55958399e-07] [-1.08019311e-45 -6.22874219e-08 1.55958399e-07] [ 1.08019311e-45 6.22874219e-08 1.55958399e-07] [-1.08019311e-45 -6.22874219e-08 -1.55958399e-07] [ 1.08019311e-45 6.22874219e-08 -1.55958399e-07] [-1.08019311e-45 -6.22874219e-08 1.55958399e-07] [ 1.08019311e-45 6.22874219e-08 1.55958399e-07] [-1.08019311e-45 -6.22874219e-08 -1.55958399e-07] [ 1.08019311e-45 6.22874219e-08 -1.55958399e-07] [ 3.50123360e-08 1.05210718e-46 3.00020363e-08] [-3.50123360e-08 -1.05210718e-46 3.00020363e-08] [-3.50123360e-08 -1.05210718e-46 -3.00020363e-08] [ 3.50123360e-08 1.05210718e-46 -3.00020363e-08] [ 3.50123360e-08 1.05210718e-46 3.00020363e-08] [-3.50123360e-08 -1.05210718e-46 3.00020363e-08] [-3.50123360e-08 -1.05210718e-46 -3.00020363e-08] [ 3.50123360e-08 1.05210718e-46 -3.00020363e-08] [ 3.50123360e-08 1.05210718e-46 3.00020363e-08] [-3.50123360e-08 -1.05210718e-46 3.00020363e-08] [-3.50123360e-08 -1.05210718e-46 -3.00020363e-08] [ 3.50123360e-08 1.05210718e-46 -3.00020363e-08] [ 3.50123360e-08 1.05210718e-46 3.00020363e-08] [-3.50123360e-08 -1.05210718e-46 3.00020363e-08] [-3.50123360e-08 -1.05210718e-46 -3.00020363e-08] [ 3.50123360e-08 1.05210718e-46 -3.00020363e-08] [-3.49900199e-08 -2.12502229e-08 6.34845946e-08] [ 3.49900199e-08 2.12502229e-08 6.34845946e-08] [ 3.49900199e-08 -2.12502229e-08 -6.34845946e-08] [-3.49900199e-08 2.12502229e-08 -6.34845946e-08] [-3.49900199e-08 -2.12502229e-08 6.34845946e-08] [ 3.49900199e-08 2.12502229e-08 6.34845946e-08] [ 3.49900199e-08 -2.12502229e-08 -6.34845946e-08] [-3.49900199e-08 2.12502229e-08 -6.34845946e-08] [-3.49900199e-08 -2.12502229e-08 6.34845946e-08] [ 3.49900199e-08 2.12502229e-08 6.34845946e-08] [ 3.49900199e-08 -2.12502229e-08 -6.34845946e-08] [-3.49900199e-08 2.12502229e-08 -6.34845946e-08] [-3.49900199e-08 -2.12502229e-08 6.34845946e-08] [ 3.49900199e-08 2.12502229e-08 6.34845946e-08] [ 3.49900199e-08 -2.12502229e-08 -6.34845946e-08] [-3.49900199e-08 2.12502229e-08 -6.34845946e-08] [ 3.49900199e-08 2.12502229e-08 -6.34845946e-08] [-3.49900199e-08 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-2.65759359e-08] [-7.91976912e-08 5.81045025e-08 2.65759359e-08] [ 7.91976912e-08 -5.81045025e-08 2.65759359e-08] [ 7.91976912e-08 5.81045025e-08 -2.65759359e-08] [-7.91976912e-08 -5.81045025e-08 -2.65759359e-08] [-7.91976912e-08 5.81045025e-08 2.65759359e-08] [ 7.91976912e-08 -5.81045025e-08 2.65759359e-08] [ 7.91976912e-08 5.81045025e-08 -2.65759359e-08] [-7.91976912e-08 -5.81045025e-08 -2.65759359e-08] [-7.91976912e-08 5.81045025e-08 2.65759359e-08] [ 7.91976912e-08 -5.81045025e-08 2.65759359e-08] [-7.91976912e-08 -5.81045025e-08 2.65759359e-08] [ 7.91976912e-08 5.81045025e-08 2.65759359e-08] [ 7.91976912e-08 -5.81045025e-08 -2.65759359e-08] [-7.91976912e-08 5.81045025e-08 -2.65759359e-08] [-7.91976912e-08 -5.81045025e-08 2.65759359e-08] [ 7.91976912e-08 5.81045025e-08 2.65759359e-08] [ 7.91976912e-08 -5.81045025e-08 -2.65759359e-08] [-7.91976912e-08 5.81045025e-08 -2.65759359e-08] [-7.91976912e-08 -5.81045025e-08 2.65759359e-08] [ 7.91976912e-08 5.81045025e-08 2.65759359e-08] [ 7.91976912e-08 -5.81045025e-08 -2.65759359e-08] [-7.91976912e-08 5.81045025e-08 -2.65759359e-08] [-7.91976912e-08 -5.81045025e-08 2.65759359e-08] [ 7.91976912e-08 5.81045025e-08 2.65759359e-08] [ 7.91976912e-08 -5.81045025e-08 -2.65759359e-08] [-7.91976912e-08 5.81045025e-08 -2.65759359e-08] [ 2.50896518e-08 4.16560601e-08 8.53226848e-08] [-2.50896518e-08 -4.16560601e-08 8.53226848e-08] [-2.50896518e-08 4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 -4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 4.16560601e-08 8.53226848e-08] [-2.50896518e-08 -4.16560601e-08 8.53226848e-08] [-2.50896518e-08 4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 -4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 4.16560601e-08 8.53226848e-08] [-2.50896518e-08 -4.16560601e-08 8.53226848e-08] [-2.50896518e-08 4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 -4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 4.16560601e-08 8.53226848e-08] [-2.50896518e-08 -4.16560601e-08 8.53226848e-08] [-2.50896518e-08 4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 -4.16560601e-08 -8.53226848e-08] [-2.50896518e-08 -4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 -4.16560601e-08 8.53226848e-08] [-2.50896518e-08 4.16560601e-08 8.53226848e-08] [-2.50896518e-08 -4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 -4.16560601e-08 8.53226848e-08] [-2.50896518e-08 4.16560601e-08 8.53226848e-08] [-2.50896518e-08 -4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 -4.16560601e-08 8.53226848e-08] [-2.50896518e-08 4.16560601e-08 8.53226848e-08] [-2.50896518e-08 -4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 4.16560601e-08 -8.53226848e-08] [ 2.50896518e-08 -4.16560601e-08 8.53226848e-08] [-2.50896518e-08 4.16560601e-08 8.53226848e-08] [ 1.74879386e-22 -2.76522305e-24 -7.28462172e-24] [-1.45732822e-23 1.38261152e-24 6.37404401e-24] [-5.82931288e-23 -6.91305761e-24 1.82115543e-24] [ 1.02012975e-22 6.91305761e-24 9.10577715e-25] [-5.82931288e-23 1.65913383e-23 -5.46346629e-24] [ 1.45732822e-23 9.67828066e-24 9.10577715e-25] [ 1.16586258e-22 1.52087268e-23 -1.82115543e-24] [-1.60306104e-22 6.91305761e-24 9.10577715e-25] [-5.73261163e-45 -3.30560892e-07 8.69180435e-08] [ 5.73261163e-45 3.30560892e-07 8.69180435e-08] [-5.73261163e-45 -3.30560892e-07 -8.69180435e-08] [ 5.73261163e-45 3.30560892e-07 -8.69180435e-08] [-5.73261163e-45 -3.30560892e-07 8.69180435e-08] [ 5.73261163e-45 3.30560892e-07 8.69180435e-08] [-5.73261163e-45 -3.30560892e-07 -8.69180435e-08] [ 5.73261163e-45 3.30560892e-07 -8.69180435e-08] [-5.73261163e-45 -3.30560892e-07 8.69180435e-08] [ 5.73261163e-45 3.30560892e-07 8.69180435e-08] [-5.73261163e-45 -3.30560892e-07 -8.69180435e-08] [ 5.73261163e-45 3.30560892e-07 -8.69180435e-08] [-5.73261163e-45 -3.30560892e-07 8.69180435e-08] [ 5.73261163e-45 3.30560892e-07 8.69180435e-08] [-5.73261163e-45 -3.30560892e-07 -8.69180435e-08] [ 5.73261163e-45 3.30560892e-07 -8.69180435e-08] [-6.58872356e-45 -3.79927070e-07 -4.33216888e-08] [ 6.58872356e-45 3.79927070e-07 -4.33216888e-08] [-6.58872356e-45 -3.79927070e-07 4.33216888e-08] [ 6.58872356e-45 3.79927070e-07 4.33216888e-08] [-6.58872356e-45 -3.79927070e-07 -4.33216888e-08] [ 6.58872356e-45 3.79927070e-07 -4.33216888e-08] [-6.58872356e-45 -3.79927070e-07 4.33216888e-08] [ 6.58872356e-45 3.79927070e-07 4.33216888e-08] [-6.58872356e-45 -3.79927070e-07 -4.33216888e-08] [ 6.58872356e-45 3.79927070e-07 -4.33216888e-08] [-6.58872356e-45 -3.79927070e-07 4.33216888e-08] [ 6.58872356e-45 3.79927070e-07 4.33216888e-08] [-6.58872356e-45 -3.79927070e-07 -4.33216888e-08] [ 6.58872356e-45 3.79927070e-07 -4.33216888e-08] [-6.58872356e-45 -3.79927070e-07 4.33216888e-08] [ 6.58872356e-45 3.79927070e-07 4.33216888e-08] [-1.85386916e-08 7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 -7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 7.39477090e-08 1.36144622e-07] [-1.85386916e-08 -7.39477090e-08 1.36144622e-07] [-1.85386916e-08 7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 -7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 7.39477090e-08 1.36144622e-07] [-1.85386916e-08 -7.39477090e-08 1.36144622e-07] [-1.85386916e-08 7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 -7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 7.39477090e-08 1.36144622e-07] [-1.85386916e-08 -7.39477090e-08 1.36144622e-07] [-1.85386916e-08 7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 -7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 7.39477090e-08 1.36144622e-07] [-1.85386916e-08 -7.39477090e-08 1.36144622e-07] [ 1.85386916e-08 -7.39477090e-08 1.36144622e-07] [-1.85386916e-08 7.39477090e-08 1.36144622e-07] [-1.85386916e-08 -7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 -7.39477090e-08 1.36144622e-07] [-1.85386916e-08 7.39477090e-08 1.36144622e-07] [-1.85386916e-08 -7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 -7.39477090e-08 1.36144622e-07] [-1.85386916e-08 7.39477090e-08 1.36144622e-07] [-1.85386916e-08 -7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 -7.39477090e-08 1.36144622e-07] [-1.85386916e-08 7.39477090e-08 1.36144622e-07] [-1.85386916e-08 -7.39477090e-08 -1.36144622e-07] [ 1.85386916e-08 7.39477090e-08 -1.36144622e-07]] stress = [-5.67122110e-10 6.71490557e-10 1.57852713e-10 0.00000000e+00 0.00000000e+00 1.67426269e-33] energy per atom = -6.412500830696664 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0