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