element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ijkl_m Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1503', '0.64084154', '0.64576919', '0.73651488', '0.91358518', '0.22125659', '0.33005664', '0.70237119', '0.60091251', '0.25989934', '0.32507412'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.64576919 0.64576919 0.25 ] [0.73651488 0. 0.25 ] [0.91358518 0.22125659 0. ] [0.33005664 0.83005664 0.70237119] [0.60091251 0.25989934 0.32507412]] spacegroup = 140 cell = [[14.1503, 0, 0], [0, 14.1503, 0], [0, 0, 9.0681]] ========================================= Step Time Energy fmax BFGS: 0 15:19:23 -381.336218 22.7204 BFGS: 1 15:19:24 -419.350639 19.8579 BFGS: 2 15:19:25 -458.676810 17.2282 BFGS: 3 15:19:27 -496.139680 16.5458 BFGS: 4 15:19:28 -524.481134 12.4364 BFGS: 5 15:19:29 -551.997575 12.1284 BFGS: 6 15:19:31 -575.271171 10.0892 BFGS: 7 15:19:32 -592.539457 7.5202 BFGS: 8 15:19:33 -606.815463 5.9725 BFGS: 9 15:19:34 -617.154664 4.0954 BFGS: 10 15:19:36 -624.244254 2.6222 BFGS: 11 15:19:37 -627.962723 2.3350 BFGS: 12 15:19:38 -629.190584 3.0807 BFGS: 13 15:19:39 -629.911854 3.4504 BFGS: 14 15:19:40 -630.614348 3.6847 BFGS: 15 15:19:41 -631.346101 3.8642 BFGS: 16 15:19:43 -632.106062 4.0174 BFGS: 17 15:19:44 -632.888051 4.1586 BFGS: 18 15:19:45 -633.685858 4.2917 BFGS: 19 15:19:46 -634.494190 4.4264 BFGS: 20 15:19:47 -635.307087 4.5560 BFGS: 21 15:19:48 -636.121630 4.6832 BFGS: 22 15:19:50 -636.936157 4.8078 BFGS: 23 15:19:51 -637.750343 4.9253 BFGS: 24 15:19:52 -638.563625 5.0515 BFGS: 25 15:19:53 -639.371226 5.1704 BFGS: 26 15:19:54 -640.169605 5.2798 BFGS: 27 15:19:55 -640.956492 5.3833 BFGS: 28 15:19:56 -641.729336 5.4804 BFGS: 29 15:19:58 -642.485799 5.5702 BFGS: 30 15:19:59 -643.225090 5.6558 BFGS: 31 15:20:00 -643.945220 5.7301 BFGS: 32 15:20:01 -644.645213 5.7958 BFGS: 33 15:20:02 -645.325662 5.8531 BFGS: 34 15:20:04 -645.988176 5.9020 BFGS: 35 15:20:05 -646.635236 5.9431 BFGS: 36 15:20:06 -647.269923 5.9769 BFGS: 37 15:20:07 -647.895572 6.0042 BFGS: 38 15:20:08 -648.515435 6.0258 BFGS: 39 15:20:09 -649.132419 6.0425 BFGS: 40 15:20:10 -649.748925 6.0552 BFGS: 41 15:20:11 -650.366798 6.0644 BFGS: 42 15:20:13 -650.987354 6.0709 BFGS: 43 15:20:14 -651.611454 6.0752 BFGS: 44 15:20:15 -652.239595 6.0778 BFGS: 45 15:20:16 -652.872007 6.0790 BFGS: 46 15:20:18 -653.508726 6.0791 BFGS: 47 15:20:19 -654.149666 6.0784 BFGS: 48 15:20:20 -654.794663 6.0770 BFGS: 49 15:20:22 -655.443513 6.0752 BFGS: 50 15:20:23 -656.095993 6.0729 BFGS: 51 15:20:24 -656.751880 6.0704 BFGS: 52 15:20:25 -657.410951 6.0676 BFGS: 53 15:20:27 -658.072992 6.0646 BFGS: 54 15:20:28 -658.737792 6.0615 BFGS: 55 15:20:29 -659.405141 6.0581 BFGS: 56 15:20:30 -660.074829 6.0545 BFGS: 57 15:20:31 -660.746644 6.0507 BFGS: 58 15:20:32 -661.420382 6.0466 BFGS: 59 15:20:34 -662.095859 6.0422 BFGS: 60 15:20:35 -662.773526 6.0414 BFGS: 61 15:20:36 -663.453791 6.0360 BFGS: 62 15:20:38 -664.135917 6.0302 BFGS: 63 15:20:39 -664.819914 6.0238 BFGS: 64 15:20:40 -665.504845 6.0171 BFGS: 65 15:20:42 -666.191073 6.0095 BFGS: 66 15:20:43 -666.878449 6.0011 BFGS: 67 15:20:45 -667.566796 5.9917 BFGS: 68 15:20:46 -668.255891 5.9812 BFGS: 69 15:20:47 -668.946030 5.9722 BFGS: 70 15:20:48 -669.635848 5.9596 BFGS: 71 15:20:49 -670.325436 5.9456 BFGS: 72 15:20:50 -671.014667 5.9329 BFGS: 73 15:20:52 -671.702971 5.9165 BFGS: 74 15:20:53 -672.389622 5.8986 BFGS: 75 15:20:55 -673.074071 5.8791 BFGS: 76 15:20:57 -673.755539 5.8580 BFGS: 77 15:20:58 -674.433384 5.8351 BFGS: 78 15:21:00 -675.106974 5.8106 BFGS: 79 15:21:01 -675.775709 5.7844 BFGS: 80 15:21:02 -676.439032 5.7567 BFGS: 81 15:21:04 -677.096457 5.7275 BFGS: 82 15:21:05 -677.747585 5.6970 BFGS: 83 15:21:06 -678.392533 5.6667 BFGS: 84 15:21:07 -679.030808 5.6335 BFGS: 85 15:21:08 -679.662296 5.5995 BFGS: 86 15:21:10 -680.287010 5.5648 BFGS: 87 15:21:11 -680.905089 5.5296 BFGS: 88 15:21:12 -681.516803 5.4957 BFGS: 89 15:21:14 -682.122216 5.4598 BFGS: 90 15:21:15 -682.722077 5.4242 BFGS: 91 15:21:17 -683.316829 5.3888 BFGS: 92 15:21:18 -683.906941 5.3540 BFGS: 93 15:21:19 -684.492899 5.3197 BFGS: 94 15:21:21 -685.075195 5.2861 BFGS: 95 15:21:22 -685.654311 5.2533 BFGS: 96 15:21:23 -686.230935 5.2254 BFGS: 97 15:21:25 -686.805018 5.1943 BFGS: 98 15:21:26 -687.377317 5.1671 BFGS: 99 15:21:27 -687.948202 5.1823 BFGS: 100 15:21:28 -688.518011 5.1966 BFGS: 101 15:21:30 -689.087057 5.2101 BFGS: 102 15:21:31 -689.655625 5.2229 BFGS: 103 15:21:33 -690.223974 5.2351 BFGS: 104 15:21:34 -690.792337 5.2469 BFGS: 105 15:21:35 -691.360982 5.2579 BFGS: 106 15:21:37 -691.930160 5.2683 BFGS: 107 15:21:38 -692.499908 5.2790 BFGS: 108 15:21:40 -693.070356 5.2898 BFGS: 109 15:21:41 -693.641624 5.3006 BFGS: 110 15:21:42 -694.213810 5.3114 BFGS: 111 15:21:44 -694.786987 5.3223 BFGS: 112 15:21:45 -695.361205 5.3335 BFGS: 113 15:21:47 -695.936501 5.3435 BFGS: 114 15:21:48 -696.511017 5.3577 BFGS: 115 15:21:50 -697.085248 5.3743 BFGS: 116 15:21:51 -697.659257 5.3929 BFGS: 117 15:21:53 -698.233035 5.4133 BFGS: 118 15:21:54 -698.806497 5.4357 BFGS: 119 15:21:55 -699.379469 5.4600 BFGS: 120 15:21:56 -699.951895 5.4859 BFGS: 121 15:21:58 -700.523124 5.5143 BFGS: 122 15:21:59 -701.092756 5.5456 BFGS: 123 15:22:01 -701.660184 5.5797 BFGS: 124 15:22:02 -702.224691 5.6169 BFGS: 125 15:22:04 -702.785814 5.6574 BFGS: 126 15:22:05 -703.340852 5.7024 BFGS: 127 15:22:06 -703.890940 5.7522 BFGS: 128 15:22:08 -704.435286 5.8056 BFGS: 129 15:22:10 -704.973612 5.8623 BFGS: 130 15:22:12 -705.506353 5.9216 BFGS: 131 15:22:13 -706.034879 5.9824 BFGS: 132 15:22:14 -706.561492 6.0431 BFGS: 133 15:22:15 -707.089314 6.1030 BFGS: 134 15:22:17 -707.620626 6.1600 BFGS: 135 15:22:18 -708.156799 6.2146 BFGS: 136 15:22:20 -708.701152 6.2651 BFGS: 137 15:22:21 -709.254469 6.3124 BFGS: 138 15:22:22 -709.816938 6.3571 BFGS: 139 15:22:23 -710.385811 6.3996 BFGS: 140 15:22:25 -710.961136 6.4404 BFGS: 141 15:22:26 -711.542963 6.4802 BFGS: 142 15:22:28 -712.131187 6.5186 BFGS: 143 15:22:29 -712.724205 6.5583 BFGS: 144 15:22:31 -713.323295 6.5974 BFGS: 145 15:22:32 -713.928002 6.6357 BFGS: 146 15:22:33 -714.537837 6.6732 BFGS: 147 15:22:34 -715.152300 6.7102 BFGS: 148 15:22:36 -715.770887 6.7466 BFGS: 149 15:22:37 -716.393093 6.7825 BFGS: 150 15:22:38 -717.018423 6.8178 BFGS: 151 15:22:40 -717.646410 6.8525 BFGS: 152 15:22:41 -718.276632 6.8867 BFGS: 153 15:22:43 -718.908731 6.9202 BFGS: 154 15:22:44 -719.542421 6.9531 BFGS: 155 15:22:46 -720.177481 6.9853 BFGS: 156 15:22:47 -720.813744 7.0169 BFGS: 157 15:22:49 -721.451081 7.0476 BFGS: 158 15:22:50 -722.089383 7.0775 BFGS: 159 15:22:51 -722.728792 7.1092 BFGS: 160 15:22:53 -723.371692 7.1353 BFGS: 161 15:22:54 -724.015014 7.1610 BFGS: 162 15:22:55 -724.658777 7.1860 BFGS: 163 15:22:57 -725.302942 7.2102 BFGS: 164 15:22:58 -725.947443 7.2335 BFGS: 165 15:22:59 -726.592194 7.2558 BFGS: 166 15:23:01 -727.237169 7.2781 BFGS: 167 15:23:02 -727.881984 7.2981 BFGS: 168 15:23:04 -728.526785 7.3167 BFGS: 169 15:23:05 -729.170857 7.3360 BFGS: 170 15:23:06 -729.815553 7.3532 BFGS: 171 15:23:08 -730.458131 7.3712 BFGS: 172 15:23:09 -731.101506 7.3858 BFGS: 173 15:23:10 -731.745243 7.3981 BFGS: 174 15:23:12 -732.389365 7.4082 BFGS: 175 15:23:13 -733.032450 7.4179 BFGS: 176 15:23:14 -733.675004 7.4252 BFGS: 177 15:23:15 -734.317000 7.4304 BFGS: 178 15:23:17 -734.958166 7.4337 BFGS: 179 15:23:18 -735.598281 7.4368 BFGS: 180 15:23:20 -736.238054 7.4372 BFGS: 181 15:23:21 -736.876348 7.4360 BFGS: 182 15:23:22 -737.512988 7.4331 BFGS: 183 15:23:24 -738.147763 7.4284 BFGS: 184 15:23:25 -738.781395 7.4221 BFGS: 185 15:23:27 -739.408841 7.4179 BFGS: 186 15:23:28 -740.034493 7.4105 BFGS: 187 15:23:30 -740.657982 7.4006 BFGS: 188 15:23:31 -741.279054 7.3887 BFGS: 189 15:23:32 -741.897489 7.3748 BFGS: 190 15:23:34 -742.513281 7.3614 BFGS: 191 15:23:35 -743.126389 7.3438 BFGS: 192 15:23:37 -743.736329 7.3241 BFGS: 193 15:23:38 -744.342936 7.3029 BFGS: 194 15:23:40 -744.946485 7.2801 BFGS: 195 15:23:41 -745.546080 7.2551 BFGS: 196 15:23:42 -746.142088 7.2287 BFGS: 197 15:23:44 -746.735013 7.2019 BFGS: 198 15:23:45 -747.323275 7.1739 BFGS: 199 15:23:46 -747.908553 7.1429 BFGS: 200 15:23:48 -748.490168 7.1100 BFGS: 201 15:23:49 -749.068056 7.0755 BFGS: 202 15:23:50 -749.642206 7.0394 BFGS: 203 15:23:52 -750.212611 7.0018 BFGS: 204 15:23:53 -750.779275 6.9625 BFGS: 205 15:23:55 -751.342209 6.9216 BFGS: 206 15:23:56 -751.901434 6.8790 BFGS: 207 15:23:58 -752.456981 6.8348 BFGS: 208 15:23:59 -753.008890 6.7889 BFGS: 209 15:24:00 -753.557210 6.7413 BFGS: 210 15:24:02 -754.101999 6.6920 BFGS: 211 15:24:03 -754.643322 6.6410 BFGS: 212 15:24:05 -755.181251 6.5883 BFGS: 213 15:24:07 -755.716356 6.5339 BFGS: 214 15:24:08 -756.248268 6.4777 BFGS: 215 15:24:10 -756.777118 6.4186 BFGS: 216 15:24:11 -757.302242 6.3607 BFGS: 217 15:24:12 -757.824579 6.3003 BFGS: 218 15:24:14 -758.344182 6.2379 BFGS: 219 15:24:16 -758.861116 6.1736 BFGS: 220 15:24:17 -759.375450 6.1073 BFGS: 221 15:24:18 -759.887259 6.0393 BFGS: 222 15:24:20 -760.396618 5.9694 BFGS: 223 15:24:22 -760.903789 5.8982 BFGS: 224 15:24:24 -761.407794 5.8260 BFGS: 225 15:24:25 -761.909743 5.7513 BFGS: 226 15:24:26 -762.409661 5.6746 BFGS: 227 15:24:28 -762.908047 5.5903 BFGS: 228 15:24:30 -763.402391 5.5148 BFGS: 229 15:24:31 -763.895235 5.4346 BFGS: 230 15:24:32 -764.386537 5.3517 BFGS: 231 15:24:34 -764.876274 5.2666 BFGS: 232 15:24:36 -765.364742 5.1825 BFGS: 233 15:24:37 -765.850546 5.0940 BFGS: 234 15:24:39 -766.334915 5.0033 BFGS: 235 15:24:40 -766.817821 4.9109 BFGS: 236 15:24:42 -767.299242 4.8168 BFGS: 237 15:24:43 -767.779157 4.7213 BFGS: 238 15:24:44 -768.257551 4.6244 BFGS: 239 15:24:46 -768.734409 4.5263 BFGS: 240 15:24:47 -769.209720 4.4272 BFGS: 241 15:24:48 -769.683474 4.3271 BFGS: 242 15:24:49 -770.156036 4.2268 BFGS: 243 15:24:51 -770.622521 4.1348 BFGS: 244 15:24:53 -771.088267 4.1185 BFGS: 245 15:24:54 -771.553205 4.1013 BFGS: 246 15:24:56 -772.017247 4.0829 BFGS: 247 15:24:57 -772.480314 4.0633 BFGS: 248 15:24:59 -772.942339 4.0425 BFGS: 249 15:25:00 -773.403267 4.0205 BFGS: 250 15:25:01 -773.863053 3.9972 BFGS: 251 15:25:03 -774.321667 3.9726 BFGS: 252 15:25:04 -774.779089 3.9468 BFGS: 253 15:25:05 -775.235904 3.9260 BFGS: 254 15:25:07 -775.688231 3.8947 BFGS: 255 15:25:08 -776.140083 3.8641 BFGS: 256 15:25:09 -776.591452 3.8326 BFGS: 257 15:25:11 -777.042302 3.8000 BFGS: 258 15:25:12 -777.492615 3.7660 BFGS: 259 15:25:14 -777.942703 3.7307 BFGS: 260 15:25:15 -778.390548 3.6929 BFGS: 261 15:25:17 -778.838264 3.6546 BFGS: 262 15:25:18 -779.285932 3.6150 BFGS: 263 15:25:20 -779.734260 3.5739 BFGS: 264 15:25:21 -780.179522 3.5304 BFGS: 265 15:25:22 -780.625683 3.4866 BFGS: 266 15:25:24 -781.072814 3.4414 BFGS: 267 15:25:25 -781.520979 3.3944 BFGS: 268 15:25:27 -781.970264 3.3456 BFGS: 269 15:25:28 -782.420978 3.3750 BFGS: 270 15:25:30 -782.871200 3.4468 BFGS: 271 15:25:31 -783.323314 3.5195 BFGS: 272 15:25:32 -783.777292 3.5934 BFGS: 273 15:25:34 -784.233404 3.6757 BFGS: 274 15:25:35 -784.688284 3.7527 BFGS: 275 15:25:36 -785.145102 3.8308 BFGS: 276 15:25:38 -785.603511 3.9101 BFGS: 277 15:25:40 -786.063156 3.9908 BFGS: 278 15:25:41 -786.523672 4.0727 BFGS: 279 15:25:42 -786.984712 4.1559 BFGS: 280 15:25:44 -787.445989 4.2401 BFGS: 281 15:25:45 -787.907371 4.3267 BFGS: 282 15:25:47 -788.367774 4.4139 BFGS: 283 15:25:48 -788.828755 4.5019 BFGS: 284 15:25:50 -789.291550 4.5891 BFGS: 285 15:25:52 -789.757811 4.6750 BFGS: 286 15:25:53 -790.227290 4.7597 BFGS: 287 15:25:54 -790.700409 4.8421 BFGS: 288 15:25:56 -791.177272 4.9221 BFGS: 289 15:25:57 -791.657738 4.9996 BFGS: 290 15:25:59 -792.141497 5.0745 BFGS: 291 15:26:01 -792.628755 5.1463 BFGS: 292 15:26:02 -793.117774 5.2224 BFGS: 293 15:26:04 -793.607177 5.2896 BFGS: 294 15:26:06 -794.096779 5.3552 BFGS: 295 15:26:07 -794.585908 5.4194 BFGS: 296 15:26:09 -795.073957 5.4825 BFGS: 297 15:26:10 -795.560397 5.5448 BFGS: 298 15:26:12 -796.044766 5.6066 BFGS: 299 15:26:13 -796.526662 5.6680 BFGS: 300 15:26:15 -797.005999 5.7338 BFGS: 301 15:26:16 -797.480131 5.7953 BFGS: 302 15:26:18 -797.951071 5.8568 BFGS: 303 15:26:19 -798.418544 5.9184 BFGS: 304 15:26:20 -798.882337 5.9801 BFGS: 305 15:26:22 -799.342278 6.0420 BFGS: 306 15:26:23 -799.798233 6.1040 BFGS: 307 15:26:25 -800.250097 6.2245 BFGS: 308 15:26:26 -800.698070 6.3456 BFGS: 309 15:26:27 -801.140086 6.4648 BFGS: 310 15:26:29 -801.578067 6.5834 BFGS: 311 15:26:31 -802.011993 6.7017 BFGS: 312 15:26:32 -802.441878 6.8195 BFGS: 313 15:26:34 -802.867796 6.9349 BFGS: 314 15:26:35 -803.289640 7.0528 BFGS: 315 15:26:37 -803.707987 7.1682 BFGS: 316 15:26:38 -804.122237 7.2847 BFGS: 317 15:26:39 -804.532839 7.4002 BFGS: 318 15:26:41 -804.939432 7.5152 BFGS: 319 15:26:42 -805.341781 7.6286 BFGS: 320 15:26:43 -805.735503 7.7382 BFGS: 321 15:26:45 -806.127256 7.8476 BFGS: 322 15:26:47 -806.516993 7.9572 BFGS: 323 15:26:48 -806.904675 8.0670 BFGS: 324 15:26:50 -807.290278 8.1768 BFGS: 325 15:26:51 -807.673796 8.2864 BFGS: 326 15:26:52 -808.055242 8.3957 BFGS: 327 15:26:54 -808.434812 8.5044 BFGS: 328 15:26:55 -808.810079 8.6110 BFGS: 329 15:26:57 -809.183353 8.7170 BFGS: 330 15:26:58 -809.555261 8.8251 BFGS: 331 15:27:00 -809.919274 8.9256 BFGS: 332 15:27:01 -810.282732 9.0248 BFGS: 333 15:27:02 -810.644098 9.1245 BFGS: 334 15:27:04 -811.004846 9.2240 BFGS: 335 15:27:05 -811.365006 9.3235 BFGS: 336 15:27:07 -811.722517 9.4214 BFGS: 337 15:27:08 -812.079363 9.5186 BFGS: 338 15:27:10 -812.435499 9.6152 BFGS: 339 15:27:11 -812.790891 9.7111 BFGS: 340 15:27:13 -813.145524 9.8059 BFGS: 341 15:27:14 -813.499395 9.8999 BFGS: 342 15:27:16 -813.852513 9.9927 BFGS: 343 15:27:18 -814.204898 10.0844 BFGS: 344 15:27:19 -814.556578 10.1750 BFGS: 345 15:27:21 -814.907589 10.2644 BFGS: 346 15:27:22 -815.257971 10.3527 BFGS: 347 15:27:24 -815.607767 10.4399 BFGS: 348 15:27:25 -815.957026 10.5259 BFGS: 349 15:27:26 -816.305799 10.6107 BFGS: 350 15:27:28 -816.654140 10.6945 BFGS: 351 15:27:30 -817.002103 10.7773 BFGS: 352 15:27:31 -817.349837 10.8590 BFGS: 353 15:27:33 -817.694922 10.9378 BFGS: 354 15:27:34 -818.040195 11.0163 BFGS: 355 15:27:36 -818.385657 11.0943 BFGS: 356 15:27:38 -818.731339 11.1732 BFGS: 357 15:27:39 -819.075084 11.2482 BFGS: 358 15:27:41 -819.419312 11.3230 BFGS: 359 15:27:42 -819.764033 11.3976 BFGS: 360 15:27:44 -820.109266 11.4720 BFGS: 361 15:27:46 -820.455036 11.5460 BFGS: 362 15:27:47 -820.801372 11.6198 BFGS: 363 15:27:49 -821.148313 11.6933 BFGS: 364 15:27:50 -821.496086 11.7667 BFGS: 365 15:27:52 -821.842541 11.8379 BFGS: 366 15:27:53 -822.189883 11.9090 BFGS: 367 15:27:55 -822.538148 11.9802 BFGS: 368 15:27:56 -822.887378 12.0512 BFGS: 369 15:27:58 -823.237616 12.1223 BFGS: 370 15:28:00 -823.588904 12.1932 BFGS: 371 15:28:02 -823.941291 12.2641 BFGS: 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BFGS: 1027 15:44:58 -1795.792947 6.8372 BFGS: 1028 15:45:00 -1796.983494 6.5677 BFGS: 1029 15:45:02 -1798.143479 6.2841 BFGS: 1030 15:45:04 -1799.251599 6.0018 BFGS: 1031 15:45:06 -1800.326877 5.7322 BFGS: 1032 15:45:08 -1801.357690 5.7473 BFGS: 1033 15:45:10 -1802.355039 5.7658 BFGS: 1034 15:45:12 -1803.316274 5.7793 BFGS: 1035 15:45:14 -1804.251947 5.7881 BFGS: 1036 15:45:16 -1805.155332 5.8011 BFGS: 1037 15:45:18 -1806.030821 5.8032 BFGS: 1038 15:45:20 -1806.876348 5.7987 BFGS: 1039 15:45:22 -1807.688923 5.7968 BFGS: 1040 15:45:24 -1808.477736 5.7679 BFGS: 1041 15:45:26 -1809.235785 5.7350 BFGS: 1042 15:45:27 -1809.966925 5.6790 BFGS: 1043 15:45:29 -1810.666118 5.6171 BFGS: 1044 15:45:30 -1811.343517 5.5126 BFGS: 1045 15:45:32 -1811.983850 5.4185 BFGS: 1046 15:45:34 -1812.606785 5.2360 BFGS: 1047 15:45:36 -1813.186236 5.0625 BFGS: 1048 15:45:38 -1813.729414 4.7959 BFGS: 1049 15:45:40 -1814.214128 4.5225 BFGS: 1050 15:45:42 -1814.655883 4.2910 BFGS: 1051 15:45:44 -1815.051478 4.1839 BFGS: 1052 15:45:46 -1815.420902 4.0926 BFGS: 1053 15:45:48 -1815.761572 4.0149 BFGS: 1054 15:45:49 -1816.090494 3.9585 BFGS: 1055 15:45:51 -1816.409703 3.9187 BFGS: 1056 15:45:53 -1816.735790 3.8965 BFGS: 1057 15:45:54 -1817.070471 3.8885 BFGS: 1058 15:45:56 -1817.440105 3.8926 BFGS: 1059 15:45:58 -1817.847559 3.9056 BFGS: 1060 15:46:00 -1818.344003 3.9186 BFGS: 1061 15:46:01 -1818.934348 3.9264 BFGS: 1062 15:46:03 -1819.744213 3.9528 BFGS: 1063 15:46:05 -1820.757103 4.1925 BFGS: 1064 15:46:06 -1821.818969 4.4695 BFGS: 1065 15:46:08 -1823.031557 4.8100 BFGS: 1066 15:46:10 -1823.776896 5.1925 BFGS: 1067 15:46:12 -1824.018021 4.9571 BFGS: 1068 15:46:13 -1824.493557 4.4192 BFGS: 1069 15:46:15 -1825.420983 3.7673 BFGS: 1070 15:46:17 -1826.240855 2.8247 BFGS: 1071 15:46:19 -1826.704271 3.2702 BFGS: 1072 15:46:21 -1826.987873 2.5982 BFGS: 1073 15:46:23 -1827.156783 2.1312 BFGS: 1074 15:46:25 -1827.274000 2.5785 BFGS: 1075 15:46:27 -1827.325795 2.6962 BFGS: 1076 15:46:29 -1827.445999 3.0281 BFGS: 1077 15:46:31 -1827.476400 3.0369 BFGS: 1078 15:46:33 -1827.513719 3.0064 BFGS: 1079 15:46:34 -1827.529901 2.9589 BFGS: 1080 15:46:36 -1827.584388 2.8016 BFGS: 1081 15:46:38 -1827.659442 2.6216 BFGS: 1082 15:46:40 -1827.920621 1.9477 BFGS: 1083 15:46:42 -1828.166600 2.2774 BFGS: 1084 15:46:44 -1828.506048 2.5084 BFGS: 1085 15:46:45 -1828.930685 2.3259 BFGS: 1086 15:46:47 -1829.432561 2.8993 BFGS: 1087 15:46:49 -1830.022387 4.1765 BFGS: 1088 15:46:51 -1830.509312 3.4076 BFGS: 1089 15:46:53 -1830.862030 2.5643 BFGS: 1090 15:46:54 -1830.981127 1.0125 BFGS: 1091 15:46:55 -1831.017426 0.9434 BFGS: 1092 15:46:57 -1831.046234 0.8358 BFGS: 1093 15:46:59 -1831.053208 0.8467 BFGS: 1094 15:47:00 -1831.158695 0.9532 BFGS: 1095 15:47:03 -1831.256195 0.9708 BFGS: 1096 15:47:05 -1831.351233 1.1434 BFGS: 1097 15:47:07 -1831.443180 1.2181 BFGS: 1098 15:47:09 -1831.527340 1.1238 BFGS: 1099 15:47:10 -1831.594771 0.8264 BFGS: 1100 15:47:12 -1831.624712 0.2926 BFGS: 1101 15:47:14 -1831.626889 0.1103 BFGS: 1102 15:47:15 -1831.627452 0.0347 BFGS: 1103 15:47:17 -1831.627456 0.0367 BFGS: 1104 15:47:19 -1831.627456 0.0373 BFGS: 1105 15:47:21 -1831.627456 0.0380 BFGS: 1106 15:47:23 -1831.627456 0.0381 BFGS: 1107 15:47:25 -1831.627456 0.0389 BFGS: 1108 15:47:27 -1831.627457 0.0395 BFGS: 1109 15:47:28 -1831.627457 0.0409 BFGS: 1110 15:47:30 -1831.627458 0.0428 BFGS: 1111 15:47:32 -1831.627461 0.0459 BFGS: 1112 15:47:33 -1831.627468 0.0504 BFGS: 1113 15:47:34 -1831.627486 0.0562 BFGS: 1114 15:47:36 -1831.627526 0.0616 BFGS: 1115 15:47:37 -1831.627605 0.0604 BFGS: 1116 15:47:39 -1831.627708 0.0435 BFGS: 1117 15:47:40 -1831.627776 0.0165 BFGS: 1118 15:47:41 -1831.627793 0.0025 BFGS: 1119 15:47:43 -1831.627794 0.0003 BFGS: 1120 15:47:44 -1831.627794 0.0001 BFGS: 1121 15:47:46 -1831.627794 0.0000 BFGS: 1122 15:47:47 -1831.627794 0.0000 BFGS: 1123 15:47:49 -1831.627794 0.0000 Minimization converged after 1123 steps. Maximum force component: 8.889059086784721e-09 eV/Angstrom Maximum stress component: 1.787933013464481e-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', '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 = [[6.12213345e-01 6.12213345e-01 2.50000000e-01] [3.87786655e-01 3.87786655e-01 2.50000000e-01] [3.87786655e-01 6.12213345e-01 2.50000000e-01] [6.12213345e-01 3.87786655e-01 2.50000000e-01] [1.12213345e-01 1.12213345e-01 7.50000000e-01] [8.87786655e-01 8.87786655e-01 7.50000000e-01] [8.87786655e-01 1.12213345e-01 7.50000000e-01] [1.12213345e-01 8.87786655e-01 7.50000000e-01] [3.87786655e-01 3.87786655e-01 7.50000000e-01] [6.12213345e-01 6.12213345e-01 7.50000000e-01] [6.12213345e-01 3.87786655e-01 7.50000000e-01] [3.87786655e-01 6.12213345e-01 7.50000000e-01] [8.87786655e-01 8.87786655e-01 2.50000000e-01] [1.12213345e-01 1.12213345e-01 2.50000000e-01] [1.12213345e-01 8.87786655e-01 2.50000000e-01] [8.87786655e-01 1.12213345e-01 2.50000000e-01] [8.59179462e-01 1.00000000e+00 2.50000000e-01] [1.40820538e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 8.59179462e-01 2.50000000e-01] [1.00000000e+00 1.40820538e-01 2.50000000e-01] [3.59179462e-01 5.00000000e-01 7.50000000e-01] [6.40820538e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 3.59179462e-01 7.50000000e-01] [5.00000000e-01 6.40820538e-01 7.50000000e-01] [1.40820538e-01 1.00000000e+00 7.50000000e-01] [8.59179462e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 1.40820538e-01 7.50000000e-01] [1.00000000e+00 8.59179462e-01 7.50000000e-01] [6.40820538e-01 5.00000000e-01 2.50000000e-01] [3.59179462e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 6.40820538e-01 2.50000000e-01] [5.00000000e-01 3.59179462e-01 2.50000000e-01] [9.39889302e-01 1.39840862e-01 9.79453711e-17] [6.01106976e-02 8.60159138e-01 9.79453711e-17] [8.60159138e-01 9.39889302e-01 9.79453711e-17] [1.39840862e-01 6.01106976e-02 9.79453711e-17] [6.01106976e-02 1.39840862e-01 5.00000000e-01] [9.39889302e-01 8.60159138e-01 5.00000000e-01] [1.39840862e-01 9.39889302e-01 5.00000000e-01] [8.60159138e-01 6.01106976e-02 5.00000000e-01] [4.39889302e-01 6.39840862e-01 5.00000000e-01] [5.60110698e-01 3.60159138e-01 5.00000000e-01] [3.60159138e-01 4.39889302e-01 5.00000000e-01] [6.39840862e-01 5.60110698e-01 5.00000000e-01] [5.60110698e-01 6.39840862e-01 9.79453711e-17] [4.39889302e-01 3.60159138e-01 9.79453711e-17] [6.39840862e-01 4.39889302e-01 9.79453711e-17] [3.60159138e-01 5.60110698e-01 9.79453711e-17] [2.56309575e-01 7.56309575e-01 8.74436688e-01] [7.43690425e-01 2.43690425e-01 8.74436688e-01] [2.43690425e-01 2.56309575e-01 8.74436688e-01] [7.56309575e-01 7.43690425e-01 8.74436688e-01] [7.43690425e-01 7.56309575e-01 6.25563312e-01] [2.56309575e-01 2.43690425e-01 6.25563312e-01] [7.56309575e-01 2.56309575e-01 6.25563312e-01] [2.43690425e-01 7.43690425e-01 6.25563312e-01] [7.56309575e-01 2.56309575e-01 3.74436688e-01] [2.43690425e-01 7.43690425e-01 3.74436688e-01] [7.43690425e-01 7.56309575e-01 3.74436688e-01] [2.56309575e-01 2.43690425e-01 3.74436688e-01] [2.43690425e-01 2.56309575e-01 1.25563312e-01] [7.56309575e-01 7.43690425e-01 1.25563312e-01] [2.56309575e-01 7.56309575e-01 1.25563312e-01] [7.43690425e-01 2.43690425e-01 1.25563312e-01] [5.98613469e-01 2.34727256e-01 2.66922863e-01] [4.01386531e-01 7.65272744e-01 2.66922863e-01] [7.65272744e-01 5.98613469e-01 2.66922863e-01] [2.34727256e-01 4.01386531e-01 2.66922863e-01] [4.01386531e-01 2.34727256e-01 2.33077137e-01] [5.98613469e-01 7.65272744e-01 2.33077137e-01] [2.34727256e-01 5.98613469e-01 2.33077137e-01] [7.65272744e-01 4.01386531e-01 2.33077137e-01] [9.86134691e-02 7.34727256e-01 7.66922863e-01] [9.01386531e-01 2.65272744e-01 7.66922863e-01] [2.65272744e-01 9.86134691e-02 7.66922863e-01] [7.34727256e-01 9.01386531e-01 7.66922863e-01] [9.01386531e-01 7.34727256e-01 7.33077137e-01] [9.86134691e-02 2.65272744e-01 7.33077137e-01] [7.34727256e-01 9.86134691e-02 7.33077137e-01] [2.65272744e-01 9.01386531e-01 7.33077137e-01] [4.01386531e-01 7.65272744e-01 7.33077137e-01] [5.98613469e-01 2.34727256e-01 7.33077137e-01] [2.34727256e-01 4.01386531e-01 7.33077137e-01] [7.65272744e-01 5.98613469e-01 7.33077137e-01] [5.98613469e-01 7.65272744e-01 7.66922863e-01] [4.01386531e-01 2.34727256e-01 7.66922863e-01] [7.65272744e-01 4.01386531e-01 7.66922863e-01] [2.34727256e-01 5.98613469e-01 7.66922863e-01] [9.01386531e-01 2.65272744e-01 2.33077137e-01] [9.86134691e-02 7.34727256e-01 2.33077137e-01] [7.34727256e-01 9.01386531e-01 2.33077137e-01] [2.65272744e-01 9.86134691e-02 2.33077137e-01] [9.86134691e-02 2.65272744e-01 2.66922863e-01] [9.01386531e-01 7.34727256e-01 2.66922863e-01] [2.65272744e-01 9.01386531e-01 2.66922863e-01] [7.34727256e-01 9.86134691e-02 2.66922863e-01]] cellpar = Cell([[10.926996895958247, -3.614311368764507e-35, 3.5781761831472613e-31], [-2.4919318414975964e-35, 10.92699689595784, -1.237769936521767e-16], [-2.094065294685803e-31, -8.149774136546699e-17, 4.718513385507781]]) forces = [[ 2.29399351e-09 2.29399351e-09 -2.60450691e-26] [-2.29399351e-09 -2.29399351e-09 2.59147903e-26] [-2.29399351e-09 2.29399351e-09 -2.59780686e-26] [ 2.29399351e-09 -2.29399351e-09 2.59855131e-26] [ 2.29399351e-09 2.29399351e-09 -2.59929576e-26] [-2.29399351e-09 -2.29399351e-09 2.59669018e-26] [-2.29399351e-09 2.29399351e-09 -2.59929576e-26] [ 2.29399351e-09 -2.29399351e-09 2.59855131e-26] [-2.29399351e-09 -2.29399351e-09 2.59445683e-26] [ 2.29399351e-09 2.29399351e-09 -2.59855131e-26] [ 2.29399351e-09 -2.29399351e-09 2.60227356e-26] [-2.29399351e-09 2.29399351e-09 -2.60152911e-26] [-2.29399351e-09 -2.29399351e-09 2.59110680e-26] [ 2.29399351e-09 2.29399351e-09 -2.59706241e-26] [ 2.29399351e-09 -2.29399351e-09 2.59966798e-26] [-2.29399351e-09 2.29399351e-09 -2.60041243e-26] [ 5.85071109e-09 -1.98666591e-44 2.97780059e-29] [-5.85071109e-09 1.96094976e-44 -1.48890030e-29] [-1.33427083e-44 5.85071109e-09 -6.63100603e-26] [ 8.61988066e-30 -5.85071109e-09 6.62821434e-26] [ 5.85071109e-09 -1.93523360e-44 1.91588551e-40] [-5.85071109e-09 1.90951745e-44 1.48890030e-29] [-1.33427083e-44 5.85071109e-09 -6.62821434e-26] [ 1.33427083e-44 -5.85071109e-09 6.62765600e-26] [-5.85071109e-09 2.01238206e-44 -4.46670089e-29] [ 5.85071109e-09 -6.89590453e-29 1.67501283e-29] [ 1.33427083e-44 -5.85071109e-09 6.63044769e-26] [-8.61988066e-30 5.85071109e-09 -6.62821434e-26] [-5.85071109e-09 1.91594649e-44 1.11667522e-29] [ 5.85071109e-09 6.89590453e-29 3.35002567e-29] [ 1.33427083e-44 -5.85071109e-09 6.62858656e-26] [-3.44795227e-29 5.85071109e-09 -6.62709766e-26] [ 1.12163065e-09 2.28451656e-09 -2.58781616e-26] [-1.12163065e-09 -2.28451656e-09 2.58781616e-26] [-2.28451656e-09 1.12163065e-09 -1.27054186e-26] [ 2.28451656e-09 -1.12163065e-09 1.27054186e-26] [-1.12163065e-09 2.28451656e-09 -2.58781616e-26] [ 1.12163065e-09 -2.28451656e-09 2.58781616e-26] [ 2.28451656e-09 1.12163065e-09 -1.27054186e-26] [-2.28451656e-09 -1.12163065e-09 1.27054186e-26] [ 1.12163065e-09 2.28451656e-09 -2.58781616e-26] [-1.12163065e-09 -2.28451656e-09 2.58781616e-26] [-2.28451656e-09 1.12163065e-09 -1.27054186e-26] [ 2.28451656e-09 -1.12163065e-09 1.27054186e-26] [-1.12163065e-09 2.28451656e-09 -2.58781616e-26] [ 1.12163065e-09 -2.28451656e-09 2.58781616e-26] [ 2.28451656e-09 1.12163065e-09 -1.27054186e-26] [-2.28451656e-09 -1.12163065e-09 1.27054186e-26] [-5.28577382e-10 -5.28577382e-10 8.88905909e-09] [ 5.28577382e-10 5.28577382e-10 8.88905909e-09] [ 5.28577382e-10 -5.28577382e-10 8.88905909e-09] [-5.28577382e-10 5.28577382e-10 8.88905909e-09] [ 5.28577382e-10 -5.28577382e-10 -8.88905909e-09] [-5.28577382e-10 5.28577382e-10 -8.88905909e-09] [-5.28577382e-10 -5.28577382e-10 -8.88905909e-09] [ 5.28577382e-10 5.28577382e-10 -8.88905909e-09] [-5.28577382e-10 -5.28577382e-10 8.88905909e-09] [ 5.28577382e-10 5.28577382e-10 8.88905909e-09] [ 5.28577382e-10 -5.28577382e-10 8.88905909e-09] [-5.28577382e-10 5.28577382e-10 8.88905909e-09] [ 5.28577382e-10 -5.28577382e-10 -8.88905909e-09] [-5.28577382e-10 5.28577382e-10 -8.88905909e-09] [-5.28577382e-10 -5.28577382e-10 -8.88905909e-09] [ 5.28577382e-10 5.28577382e-10 -8.88905909e-09] [ 2.93950555e-09 9.68950101e-11 1.15208998e-09] [-2.93950555e-09 -9.68950101e-11 1.15208998e-09] [-9.68950101e-11 2.93950555e-09 1.15208998e-09] [ 9.68950101e-11 -2.93950555e-09 1.15208998e-09] [-2.93950555e-09 9.68950101e-11 -1.15208998e-09] [ 2.93950555e-09 -9.68950101e-11 -1.15208998e-09] [ 9.68950101e-11 2.93950555e-09 -1.15208998e-09] [-9.68950101e-11 -2.93950555e-09 -1.15208998e-09] [ 2.93950555e-09 9.68950101e-11 1.15208998e-09] [-2.93950555e-09 -9.68950101e-11 1.15208998e-09] [-9.68950101e-11 2.93950555e-09 1.15208998e-09] [ 9.68950101e-11 -2.93950555e-09 1.15208998e-09] [-2.93950555e-09 9.68950101e-11 -1.15208998e-09] [ 2.93950555e-09 -9.68950101e-11 -1.15208998e-09] [ 9.68950101e-11 2.93950555e-09 -1.15208998e-09] [-9.68950101e-11 -2.93950555e-09 -1.15208998e-09] [-2.93950555e-09 -9.68950101e-11 -1.15208998e-09] [ 2.93950555e-09 9.68950101e-11 -1.15208998e-09] [ 9.68950101e-11 -2.93950555e-09 -1.15208998e-09] [-9.68950101e-11 2.93950555e-09 -1.15208998e-09] [ 2.93950555e-09 -9.68950101e-11 1.15208998e-09] [-2.93950555e-09 9.68950101e-11 1.15208998e-09] [-9.68950101e-11 -2.93950555e-09 1.15208998e-09] [ 9.68950101e-11 2.93950555e-09 1.15208998e-09] [-2.93950555e-09 -9.68950101e-11 -1.15208998e-09] [ 2.93950555e-09 9.68950101e-11 -1.15208998e-09] [ 9.68950101e-11 -2.93950555e-09 -1.15208998e-09] [-9.68950101e-11 2.93950555e-09 -1.15208998e-09] [ 2.93950555e-09 -9.68950101e-11 1.15208998e-09] [-2.93950555e-09 9.68950101e-11 1.15208998e-09] [-9.68950101e-11 -2.93950555e-09 1.15208998e-09] [ 9.68950101e-11 2.93950555e-09 1.15208998e-09]] stress = [-9.01846353e-11 -9.01846353e-11 -1.78793301e-10 5.24183249e-28 7.65005270e-33 -1.35134675e-49] energy per atom = -19.07945619149556 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0