element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_ghi_i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.293', '0.90952611', '0.8005223', '0.83505567', '0.14328518', '0.5881771', '0.64929852', '0.93929332', '0.57255935'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.1994777 0.8005223 0.25 ] [0.14328518 0.30822951 0.5881771 ] [0.93929332 0.2899948 0.57255935]] spacegroup = 163 cell = [[8.293, 0, 0], [-4.1465, 7.1819486735843, 0], [0, 0, 7.5427]] ========================================= Step Time Energy fmax BFGS: 0 11:24:07 -197.217697 29.8101 BFGS: 1 11:24:07 -216.987223 16.6892 BFGS: 2 11:24:08 -230.162706 14.6461 BFGS: 3 11:24:08 -241.245500 14.5166 BFGS: 4 11:24:08 -251.174854 11.5788 BFGS: 5 11:24:09 -258.939750 9.8387 BFGS: 6 11:24:09 -265.733983 8.4883 BFGS: 7 11:24:09 -271.721322 7.7099 BFGS: 8 11:24:10 -277.317106 7.5662 BFGS: 9 11:24:10 -282.753261 7.6627 BFGS: 10 11:24:10 -286.973285 8.2223 BFGS: 11 11:24:10 -291.616740 8.8914 BFGS: 12 11:24:11 -295.967535 9.3628 BFGS: 13 11:24:11 -299.239769 9.2332 BFGS: 14 11:24:11 -301.563722 8.7707 BFGS: 15 11:24:11 -303.340645 8.2383 BFGS: 16 11:24:11 -304.907770 7.7453 BFGS: 17 11:24:11 -306.412266 7.3025 BFGS: 18 11:24:11 -307.914216 6.9040 BFGS: 19 11:24:11 -309.441249 6.5236 BFGS: 20 11:24:11 -311.011665 6.1616 BFGS: 21 11:24:11 -312.638755 6.0626 BFGS: 22 11:24:11 -314.328989 5.9905 BFGS: 23 11:24:12 -316.073074 5.9223 BFGS: 24 11:24:12 -317.777941 5.8539 BFGS: 25 11:24:12 -319.489388 6.1585 BFGS: 26 11:24:13 -321.206354 6.5965 BFGS: 27 11:24:13 -322.934308 7.0601 BFGS: 28 11:24:13 -324.683136 7.5422 BFGS: 29 11:24:13 -326.449542 8.0617 BFGS: 30 11:24:14 -328.242417 8.6108 BFGS: 31 11:24:14 -330.068926 9.1824 BFGS: 32 11:24:14 -331.939668 9.7754 BFGS: 33 11:24:14 -333.868748 10.3823 BFGS: 34 11:24:15 -335.874949 10.9970 BFGS: 35 11:24:15 -337.982018 11.6036 BFGS: 36 11:24:15 -340.220135 12.1975 BFGS: 37 11:24:15 -342.620394 12.7662 BFGS: 38 11:24:16 -345.223497 13.2830 BFGS: 39 11:24:16 -348.068754 13.7423 BFGS: 40 11:24:16 -351.203147 14.1253 BFGS: 41 11:24:17 -354.676089 14.4123 BFGS: 42 11:24:17 -358.538870 14.5861 BFGS: 43 11:24:17 -362.844340 14.6342 BFGS: 44 11:24:17 -367.650625 14.5627 BFGS: 45 11:24:17 -373.021406 14.3616 BFGS: 46 11:24:18 -379.028743 14.0667 BFGS: 47 11:24:18 -385.770623 13.7182 BFGS: 48 11:24:18 -393.361984 13.3646 BFGS: 49 11:24:19 -401.937969 13.0253 BFGS: 50 11:24:19 -411.595869 12.6494 BFGS: 51 11:24:19 -422.087255 12.6952 BFGS: 52 11:24:20 -431.720501 13.0712 BFGS: 53 11:24:20 -439.022559 13.1764 BFGS: 54 11:24:20 -445.148873 13.0575 BFGS: 55 11:24:20 -447.064288 12.7902 BFGS: 56 11:24:21 -448.261930 12.5177 BFGS: 57 11:24:21 -449.367231 12.2610 BFGS: 58 11:24:22 -450.454474 12.0339 BFGS: 59 11:24:22 -451.542050 11.8361 BFGS: 60 11:24:22 -452.639235 11.6563 BFGS: 61 11:24:22 -453.747167 11.4935 BFGS: 62 11:24:23 -454.872165 11.3427 BFGS: 63 11:24:23 -456.005955 11.2036 BFGS: 64 11:24:24 -457.130999 11.0753 BFGS: 65 11:24:24 -458.255228 10.9514 BFGS: 66 11:24:24 -459.382385 10.8361 BFGS: 67 11:24:25 -460.527277 10.7307 BFGS: 68 11:24:25 -461.716464 10.6411 BFGS: 69 11:24:25 -462.992345 10.5846 BFGS: 70 11:24:26 -464.413734 10.5625 BFGS: 71 11:24:26 -466.045205 10.6043 BFGS: 72 11:24:26 -467.932912 10.7133 BFGS: 73 11:24:27 -470.119670 10.9031 BFGS: 74 11:24:27 -472.648700 11.1675 BFGS: 75 11:24:27 -475.581727 11.5160 BFGS: 76 11:24:28 -478.996712 11.9237 BFGS: 77 11:24:28 -483.011138 12.3954 BFGS: 78 11:24:29 -487.787056 12.9322 BFGS: 79 11:24:29 -493.549362 13.5127 BFGS: 80 11:24:29 -500.573358 14.1165 BFGS: 81 11:24:29 -508.220317 14.5967 BFGS: 82 11:24:30 -515.639986 14.7230 BFGS: 83 11:24:30 -519.978416 14.4290 BFGS: 84 11:24:30 -522.274966 14.1852 BFGS: 85 11:24:31 -524.146662 14.0079 BFGS: 86 11:24:31 -525.882175 13.8676 BFGS: 87 11:24:31 -527.561234 13.7527 BFGS: 88 11:24:32 -529.216452 13.6479 BFGS: 89 11:24:32 -530.867730 13.5498 BFGS: 90 11:24:32 -532.526495 13.4515 BFGS: 91 11:24:33 -534.193130 13.3486 BFGS: 92 11:24:33 -535.890454 13.2332 BFGS: 93 11:24:33 -537.657433 13.0958 BFGS: 94 11:24:34 -539.572354 12.9116 BFGS: 95 11:24:34 -541.811049 12.6459 BFGS: 96 11:24:34 -544.564405 12.3090 BFGS: 97 11:24:35 -547.514915 12.3719 BFGS: 98 11:24:35 -551.010048 13.0777 BFGS: 99 11:24:35 -554.636777 13.7336 BFGS: 100 11:24:36 -559.133196 14.6014 BFGS: 101 11:24:36 -563.737840 15.3407 BFGS: 102 11:24:37 -569.620148 16.1790 BFGS: 103 11:24:37 -576.085545 16.6136 BFGS: 104 11:24:37 -585.087805 15.5479 BFGS: 105 11:24:38 -591.973894 11.5023 BFGS: 106 11:24:38 -593.953783 11.3613 BFGS: 107 11:24:38 -595.478173 11.3908 BFGS: 108 11:24:38 -596.903668 11.5303 BFGS: 109 11:24:39 -598.295811 11.6744 BFGS: 110 11:24:39 -599.675071 11.8145 BFGS: 111 11:24:39 -601.054002 11.9563 BFGS: 112 11:24:39 -602.437671 12.0956 BFGS: 113 11:24:40 -603.829773 12.2358 BFGS: 114 11:24:40 -605.235132 12.3801 BFGS: 115 11:24:40 -606.646826 12.5224 BFGS: 116 11:24:41 -608.078372 12.6790 BFGS: 117 11:24:41 -609.524279 12.8280 BFGS: 118 11:24:41 -610.988553 12.9795 BFGS: 119 11:24:41 -612.449726 13.1373 BFGS: 120 11:24:41 -613.896530 13.2943 BFGS: 121 11:24:41 -615.332462 13.4590 BFGS: 122 11:24:42 -616.754823 13.6162 BFGS: 123 11:24:42 -618.168335 13.7739 BFGS: 124 11:24:42 -619.571583 13.9328 BFGS: 125 11:24:42 -620.964643 14.0930 BFGS: 126 11:24:42 -622.348115 14.2560 BFGS: 127 11:24:42 -623.721905 14.4207 BFGS: 128 11:24:42 -625.088470 14.5843 BFGS: 129 11:24:43 -626.448627 14.7492 BFGS: 130 11:24:43 -627.803494 14.9154 BFGS: 131 11:24:43 -629.153269 15.0823 BFGS: 132 11:24:43 -630.432922 15.1842 BFGS: 133 11:24:43 -631.575433 15.3542 BFGS: 134 11:24:44 -632.679024 15.4960 BFGS: 135 11:24:44 -633.763526 15.6398 BFGS: 136 11:24:44 -634.852516 15.7789 BFGS: 137 11:24:45 -635.945945 15.9188 BFGS: 138 11:24:45 -637.046703 16.0585 BFGS: 139 11:24:45 -638.154337 16.1988 BFGS: 140 11:24:45 -639.269159 16.3394 BFGS: 141 11:24:46 -640.390854 16.4804 BFGS: 142 11:24:46 -641.519262 16.6217 BFGS: 143 11:24:46 -642.654076 16.7632 BFGS: 144 11:24:47 -643.795009 16.9046 BFGS: 145 11:24:47 -644.941723 17.0458 BFGS: 146 11:24:47 -646.094356 17.1973 BFGS: 147 11:24:47 -647.260261 17.3411 BFGS: 148 11:24:48 -648.433102 17.4812 BFGS: 149 11:24:48 -649.604023 17.6203 BFGS: 150 11:24:48 -650.776794 17.7583 BFGS: 151 11:24:49 -651.952238 17.8948 BFGS: 152 11:24:49 -653.130667 18.0376 BFGS: 153 11:24:49 -654.316045 18.1821 BFGS: 154 11:24:49 -655.510240 18.3128 BFGS: 155 11:24:50 -656.697996 18.4486 BFGS: 156 11:24:50 -657.886268 18.5752 BFGS: 157 11:24:50 -659.072250 18.6992 BFGS: 158 11:24:50 -660.257076 18.8200 BFGS: 159 11:24:51 -661.440238 18.9531 BFGS: 160 11:24:51 -662.624759 19.0666 BFGS: 161 11:24:51 -663.804027 19.1770 BFGS: 162 11:24:51 -664.979673 19.2868 BFGS: 163 11:24:51 -666.159787 19.3898 BFGS: 164 11:24:52 -667.329379 19.4896 BFGS: 165 11:24:52 -668.492868 19.5846 BFGS: 166 11:24:52 -669.649427 19.6757 BFGS: 167 11:24:52 -670.799614 19.7626 BFGS: 168 11:24:52 -671.949882 19.8443 BFGS: 169 11:24:53 -673.087046 19.9226 BFGS: 170 11:24:53 -674.215838 19.9956 BFGS: 171 11:24:53 -675.334920 20.0645 BFGS: 172 11:24:53 -676.445550 20.1287 BFGS: 173 11:24:54 -677.546552 20.1887 BFGS: 174 11:24:54 -678.638498 20.2442 BFGS: 175 11:24:54 -679.720639 20.2987 BFGS: 176 11:24:54 -680.794987 20.3456 BFGS: 177 11:24:55 -681.858309 20.3956 BFGS: 178 11:24:55 -682.920953 20.4433 BFGS: 179 11:24:55 -683.979527 20.4794 BFGS: 180 11:24:55 -685.016000 20.5133 BFGS: 181 11:24:55 -686.042722 20.5427 BFGS: 182 11:24:56 -687.057693 20.5738 BFGS: 183 11:24:56 -688.072385 20.5965 BFGS: 184 11:24:56 -689.067839 20.6235 BFGS: 185 11:24:56 -690.071878 20.6396 BFGS: 186 11:24:57 -691.045359 20.6649 BFGS: 187 11:24:57 -692.041353 20.6738 BFGS: 188 11:24:57 -693.030894 20.6876 BFGS: 189 11:24:57 -693.988167 20.6943 BFGS: 190 11:24:57 -694.924153 20.7110 BFGS: 191 11:24:58 -695.800781 20.7643 BFGS: 192 11:24:58 -696.782912 20.7624 BFGS: 193 11:24:58 -697.979023 20.7138 BFGS: 194 11:24:58 -698.909588 20.7414 BFGS: 195 11:24:59 -699.856249 20.7402 BFGS: 196 11:24:59 -700.764681 20.7545 BFGS: 197 11:24:59 -701.633166 20.7974 BFGS: 198 11:24:59 -702.601027 20.7717 BFGS: 199 11:25:00 -703.534961 20.7538 BFGS: 200 11:25:00 -704.446604 20.7375 BFGS: 201 11:25:00 -705.348051 20.7215 BFGS: 202 11:25:00 -706.241441 20.7051 BFGS: 203 11:25:01 -707.128782 20.6958 BFGS: 204 11:25:01 -708.015475 20.6781 BFGS: 205 11:25:01 -708.891796 20.6690 BFGS: 206 11:25:01 -709.766165 20.6711 BFGS: 207 11:25:02 -710.647429 20.6510 BFGS: 208 11:25:02 -711.513182 20.6313 BFGS: 209 11:25:02 -712.376482 20.6081 BFGS: 210 11:25:02 -713.233308 20.5930 BFGS: 211 11:25:03 -714.079960 20.5730 BFGS: 212 11:25:03 -714.919071 20.5525 BFGS: 213 11:25:03 -715.752338 20.5318 BFGS: 214 11:25:04 -716.580177 20.5108 BFGS: 215 11:25:04 -717.403067 20.4894 BFGS: 216 11:25:04 -718.221290 20.4675 BFGS: 217 11:25:04 -719.035063 20.4450 BFGS: 218 11:25:04 -719.844552 20.4220 BFGS: 219 11:25:05 -720.649895 20.3983 BFGS: 220 11:25:05 -721.451256 20.3739 BFGS: 221 11:25:05 -722.245490 20.3492 BFGS: 222 11:25:05 -723.040026 20.3248 BFGS: 223 11:25:06 -723.824739 20.2992 BFGS: 224 11:25:06 -724.611746 20.2725 BFGS: 225 11:25:06 -725.393892 20.2481 BFGS: 226 11:25:06 -726.170985 20.2303 BFGS: 227 11:25:07 -726.950126 20.2020 BFGS: 228 11:25:07 -727.720037 20.1728 BFGS: 229 11:25:07 -728.486831 20.1433 BFGS: 230 11:25:08 -729.249336 20.1127 BFGS: 231 11:25:08 -730.008420 20.0811 BFGS: 232 11:25:08 -730.764106 20.0481 BFGS: 233 11:25:08 -731.516641 20.0136 BFGS: 234 11:25:09 -732.266129 19.9775 BFGS: 235 11:25:09 -733.012695 19.9396 BFGS: 236 11:25:09 -733.756597 19.9090 BFGS: 237 11:25:09 -734.495871 19.8673 BFGS: 238 11:25:10 -735.232477 19.8239 BFGS: 239 11:25:10 -735.965427 19.7783 BFGS: 240 11:25:10 -736.696837 19.7409 BFGS: 241 11:25:10 -737.421109 19.6907 BFGS: 242 11:25:10 -738.148980 19.6460 BFGS: 243 11:25:11 -738.868362 19.5889 BFGS: 244 11:25:11 -739.591785 19.5283 BFGS: 245 11:25:11 -740.310908 19.4626 BFGS: 246 11:25:11 -741.029529 19.3927 BFGS: 247 11:25:11 -741.746156 19.3309 BFGS: 248 11:25:12 -742.453307 19.2526 BFGS: 249 11:25:12 -743.165934 19.1690 BFGS: 250 11:25:12 -743.874249 19.0780 BFGS: 251 11:25:12 -744.583072 18.9807 BFGS: 252 11:25:13 -745.284047 18.8773 BFGS: 253 11:25:13 -745.989254 18.7670 BFGS: 254 11:25:13 -746.690087 18.6622 BFGS: 255 11:25:13 -747.384287 18.5361 BFGS: 256 11:25:13 -748.083732 18.4058 BFGS: 257 11:25:14 -748.776254 18.2601 BFGS: 258 11:25:14 -749.471027 18.1042 BFGS: 259 11:25:14 -750.160430 17.9368 BFGS: 260 11:25:14 -750.848785 17.7583 BFGS: 261 11:25:14 -751.532424 17.5675 BFGS: 262 11:25:15 -752.213240 17.3642 BFGS: 263 11:25:15 -752.889074 17.1474 BFGS: 264 11:25:15 -753.560627 16.9169 BFGS: 265 11:25:15 -754.226456 16.6784 BFGS: 266 11:25:16 -754.885385 16.4196 BFGS: 267 11:25:16 -755.539959 16.1436 BFGS: 268 11:25:16 -756.185491 15.8612 BFGS: 269 11:25:16 -756.819412 15.5564 BFGS: 270 11:25:16 -757.448625 15.2370 BFGS: 271 11:25:17 -758.065250 14.8946 BFGS: 272 11:25:17 -758.672403 14.5328 BFGS: 273 11:25:17 -759.265813 14.1524 BFGS: 274 11:25:17 -759.846725 13.7531 BFGS: 275 11:25:18 -760.411642 13.3349 BFGS: 276 11:25:18 -760.961573 12.8967 BFGS: 277 11:25:18 -761.488191 12.4467 BFGS: 278 11:25:18 -762.005951 11.9792 BFGS: 279 11:25:18 -762.493443 11.4890 BFGS: 280 11:25:19 -762.973573 10.9745 BFGS: 281 11:25:19 -763.419112 10.4488 BFGS: 282 11:25:19 -763.857230 9.9082 BFGS: 283 11:25:19 -764.254032 9.3539 BFGS: 284 11:25:19 -764.652157 8.7894 BFGS: 285 11:25:19 -764.997006 8.3517 BFGS: 286 11:25:19 -765.356771 8.5322 BFGS: 287 11:25:19 -765.655966 8.7895 BFGS: 288 11:25:19 -765.969962 8.9825 BFGS: 289 11:25:19 -766.231348 9.2420 BFGS: 290 11:25:20 -766.504136 9.4475 BFGS: 291 11:25:20 -766.735493 9.6986 BFGS: 292 11:25:20 -766.976397 9.9114 BFGS: 293 11:25:20 -767.190123 10.1494 BFGS: 294 11:25:20 -767.408991 10.3597 BFGS: 295 11:25:20 -767.619896 10.5770 BFGS: 296 11:25:20 -767.838200 10.7795 BFGS: 297 11:25:20 -768.056813 10.9823 BFGS: 298 11:25:20 -768.288422 11.1794 BFGS: 299 11:25:20 -768.525556 11.3757 BFGS: 300 11:25:21 -768.778002 11.5749 BFGS: 301 11:25:21 -769.039753 11.7806 BFGS: 302 11:25:21 -769.318492 11.9946 BFGS: 303 11:25:21 -769.603903 12.2153 BFGS: 304 11:25:21 -769.908970 12.4515 BFGS: 305 11:25:21 -770.217086 12.6927 BFGS: 306 11:25:21 -770.542782 12.9524 BFGS: 307 11:25:21 -770.869378 13.2183 BFGS: 308 11:25:21 -771.257066 13.5248 BFGS: 309 11:25:21 -771.664696 13.8838 BFGS: 310 11:25:21 -772.070100 14.2629 BFGS: 311 11:25:21 -772.500076 14.6152 BFGS: 312 11:25:22 -772.965718 14.9715 BFGS: 313 11:25:22 -773.473143 15.3047 BFGS: 314 11:25:22 -774.028569 15.6280 BFGS: 315 11:25:22 -774.635076 15.9282 BFGS: 316 11:25:22 -775.294989 16.2026 BFGS: 317 11:25:22 -776.007315 16.4465 BFGS: 318 11:25:22 -776.770981 16.6544 BFGS: 319 11:25:22 -777.582833 16.8205 BFGS: 320 11:25:22 -778.438668 16.9392 BFGS: 321 11:25:22 -779.332990 17.0050 BFGS: 322 11:25:22 -780.259459 17.0132 BFGS: 323 11:25:22 -781.212346 16.9614 BFGS: 324 11:25:22 -782.178252 16.8414 BFGS: 325 11:25:22 -783.112100 16.6458 BFGS: 326 11:25:22 -783.965667 16.2378 BFGS: 327 11:25:22 -785.005466 15.8935 BFGS: 328 11:25:22 -785.989276 15.5204 BFGS: 329 11:25:23 -786.971824 15.0236 BFGS: 330 11:25:23 -787.941346 14.4781 BFGS: 331 11:25:23 -788.835758 13.8673 BFGS: 332 11:25:23 -789.644687 13.2530 BFGS: 333 11:25:23 -790.377954 12.6145 BFGS: 334 11:25:23 -791.042071 11.9707 BFGS: 335 11:25:23 -791.640052 11.3266 BFGS: 336 11:25:23 -792.182681 10.6705 BFGS: 337 11:25:23 -792.669232 10.0163 BFGS: 338 11:25:23 -793.105415 9.3714 BFGS: 339 11:25:23 -793.495933 8.7238 BFGS: 340 11:25:23 -793.841471 8.0832 BFGS: 341 11:25:23 -794.149578 7.4351 BFGS: 342 11:25:23 -794.418305 6.8166 BFGS: 343 11:25:23 -794.659350 6.1720 BFGS: 344 11:25:23 -794.870425 5.5518 BFGS: 345 11:25:23 -795.063521 4.9232 BFGS: 346 11:25:23 -795.244044 4.2881 BFGS: 347 11:25:23 -795.432723 3.6651 BFGS: 348 11:25:24 -795.651356 3.2355 BFGS: 349 11:25:24 -795.974513 2.7777 BFGS: 350 11:25:24 -796.257138 2.3181 BFGS: 351 11:25:24 -796.538537 2.5378 BFGS: 352 11:25:24 -796.813564 2.4805 BFGS: 353 11:25:24 -797.098504 2.7171 BFGS: 354 11:25:24 -797.377591 2.6885 BFGS: 355 11:25:24 -797.658131 2.8314 BFGS: 356 11:25:24 -797.928555 2.7956 BFGS: 357 11:25:24 -798.191051 2.8411 BFGS: 358 11:25:24 -798.430534 2.7570 BFGS: 359 11:25:24 -798.633690 2.6993 BFGS: 360 11:25:24 -798.807872 2.5684 BFGS: 361 11:25:24 -798.952829 2.4288 BFGS: 362 11:25:24 -799.073021 2.2060 BFGS: 363 11:25:24 -799.167695 1.9696 BFGS: 364 11:25:24 -799.241053 1.6199 BFGS: 365 11:25:24 -799.296324 1.3585 BFGS: 366 11:25:24 -799.336548 1.0825 BFGS: 367 11:25:25 -799.393168 0.4869 BFGS: 368 11:25:25 -799.452296 0.6728 BFGS: 369 11:25:25 -799.489129 0.7476 BFGS: 370 11:25:25 -799.516123 0.7777 BFGS: 371 11:25:25 -799.546451 0.5873 BFGS: 372 11:25:25 -799.589605 0.4353 BFGS: 373 11:25:25 -799.650464 1.2356 BFGS: 374 11:25:25 -799.710418 2.9972 BFGS: 375 11:25:25 -799.742359 5.2265 BFGS: 376 11:25:25 -799.792937 5.2592 BFGS: 377 11:25:25 -799.889839 5.6880 BFGS: 378 11:25:25 -800.020645 6.2938 BFGS: 379 11:25:25 -800.197390 6.7423 BFGS: 380 11:25:25 -800.418156 7.0029 BFGS: 381 11:25:25 -800.716592 6.9332 BFGS: 382 11:25:25 -800.834011 8.0519 BFGS: 383 11:25:25 -801.239316 8.0010 BFGS: 384 11:25:25 -801.699948 6.9400 BFGS: 385 11:25:25 -802.015041 6.4230 BFGS: 386 11:25:26 -802.377873 5.6727 BFGS: 387 11:25:26 -802.718740 4.9931 BFGS: 388 11:25:26 -803.069915 4.1876 BFGS: 389 11:25:26 -803.388270 3.4532 BFGS: 390 11:25:26 -803.703594 2.7110 BFGS: 391 11:25:26 -803.970886 2.3457 BFGS: 392 11:25:26 -804.244193 1.8972 BFGS: 393 11:25:26 -804.447708 1.6157 BFGS: 394 11:25:26 -804.662852 1.2518 BFGS: 395 11:25:26 -804.821970 1.1645 BFGS: 396 11:25:26 -804.980207 1.6003 BFGS: 397 11:25:26 -805.113865 1.9488 BFGS: 398 11:25:26 -805.262998 2.2905 BFGS: 399 11:25:26 -805.425854 2.3435 BFGS: 400 11:25:26 -805.601230 2.7116 BFGS: 401 11:25:26 -805.779952 2.8847 BFGS: 402 11:25:26 -805.997828 3.0312 BFGS: 403 11:25:26 -806.234848 3.1981 BFGS: 404 11:25:26 -806.508681 3.3552 BFGS: 405 11:25:26 -806.815363 3.4957 BFGS: 406 11:25:27 -807.177413 3.5554 BFGS: 407 11:25:27 -807.581796 3.5197 BFGS: 408 11:25:27 -808.065300 3.1906 BFGS: 409 11:25:27 -808.441246 3.5616 BFGS: 410 11:25:27 -808.715076 2.8995 BFGS: 411 11:25:27 -808.855502 2.9452 BFGS: 412 11:25:27 -808.984931 1.8097 BFGS: 413 11:25:27 -809.061809 0.6371 BFGS: 414 11:25:27 -809.072841 0.1713 BFGS: 415 11:25:27 -809.074388 0.0708 BFGS: 416 11:25:27 -809.074659 0.0353 BFGS: 417 11:25:27 -809.074816 0.0281 BFGS: 418 11:25:27 -809.074832 0.0189 BFGS: 419 11:25:27 -809.074838 0.0050 BFGS: 420 11:25:27 -809.074839 0.0012 BFGS: 421 11:25:27 -809.074839 0.0002 BFGS: 422 11:25:27 -809.074839 0.0000 BFGS: 423 11:25:27 -809.074839 0.0000 BFGS: 424 11:25:27 -809.074839 0.0000 BFGS: 425 11:25:27 -809.074839 0.0000 BFGS: 426 11:25:27 -809.074839 0.0000 Minimization converged after 426 steps. Maximum force component: 2.5828493762774293e-09 eV/Angstrom Maximum stress component: 1.5229293684390875e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 8.93259232e-34 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 2.37520706e-51] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.78565304e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.42911432e-02 9.05708857e-01 2.50000000e-01] [9.42911432e-02 1.88582286e-01 2.50000000e-01] [8.11417714e-01 9.05708857e-01 2.50000000e-01] [9.05708857e-01 9.42911432e-02 7.50000000e-01] [9.05708857e-01 8.11417714e-01 7.50000000e-01] [1.88582286e-01 9.42911432e-02 7.50000000e-01] [5.46310378e-02 1.09262076e-01 6.12000844e-01] [8.90737924e-01 9.45368962e-01 6.12000844e-01] [5.46310378e-02 9.45368962e-01 6.12000844e-01] [8.90737924e-01 9.45368962e-01 8.87999156e-01] [5.46310378e-02 1.09262076e-01 8.87999156e-01] [5.46310378e-02 9.45368962e-01 8.87999156e-01] [9.45368962e-01 8.90737924e-01 3.87999156e-01] [1.09262076e-01 5.46310378e-02 3.87999156e-01] [9.45368962e-01 5.46310378e-02 3.87999156e-01] [1.09262076e-01 5.46310378e-02 1.12000844e-01] [9.45368962e-01 8.90737924e-01 1.12000844e-01] [9.45368962e-01 5.46310378e-02 1.12000844e-01] [1.00000000e+00 2.82718907e-01 5.00000000e-01] [7.17281093e-01 7.17281093e-01 5.00000000e-01] [2.82718907e-01 5.07799652e-12 5.00000000e-01] [7.17281093e-01 5.07801309e-12 2.57149857e-12] [2.82718907e-01 2.82718907e-01 2.57172061e-12] [1.00000000e+00 7.17281093e-01 2.57149857e-12] [5.07202712e-12 7.17281093e-01 5.00000000e-01] [2.82718907e-01 2.82718907e-01 5.00000000e-01] [7.17281093e-01 1.00000000e+00 5.00000000e-01] [2.82718907e-01 1.00000000e+00 1.00000000e+00] [7.17281093e-01 7.17281093e-01 1.00000000e+00] [5.07676525e-12 2.82718907e-01 1.00000000e+00]] cellpar = Cell([[7.96677072360828, -8.086872177716106e-18, 3.881398475714e-35], [-3.98338536180414, 6.899425832770907, 2.146332428289512e-35], [1.1108123924641665e-34, 2.0275932884151486e-34, 4.501106040382695]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.23681317e-09 1.29142469e-09 -7.57492605e-29] [ 3.99320054e-25 -2.58284938e-09 -9.46865756e-29] [ 2.23681317e-09 1.29142469e-09 -1.89373151e-29] [ 2.23681317e-09 -1.29142469e-09 3.78746302e-29] [ 1.25523388e-26 2.58284938e-09 3.78746302e-29] [-2.23681317e-09 -1.29142469e-09 3.78746302e-29] [-6.16557644e-10 -1.95469636e-09 3.71373040e-10] [ 2.00109553e-09 4.43393598e-10 3.71373040e-10] [-1.38453788e-09 1.51130276e-09 3.71373040e-10] [ 1.38453788e-09 1.51130276e-09 -3.71373040e-10] [ 6.16557644e-10 -1.95469636e-09 -3.71373040e-10] [-2.00109553e-09 4.43393598e-10 -3.71373040e-10] [ 6.16557644e-10 1.95469636e-09 -3.71373040e-10] [-2.00109553e-09 -4.43393598e-10 -3.71373040e-10] [ 1.38453788e-09 -1.51130276e-09 -3.71373040e-10] [-1.38453788e-09 -1.51130276e-09 3.71373040e-10] [-6.16557644e-10 1.95469636e-09 3.71373040e-10] [ 2.00109553e-09 -4.43393598e-10 3.71373040e-10] [ 8.82128019e-10 8.37569825e-11 -7.88534708e-10] [-5.13599684e-10 7.22066783e-10 -7.88534708e-10] [-3.68528335e-10 -8.05823765e-10 -7.88534708e-10] [ 3.68528335e-10 -8.05823765e-10 7.88534708e-10] [-8.82128019e-10 8.37569825e-11 7.88534708e-10] [ 5.13599684e-10 7.22066783e-10 7.88534708e-10] [-8.82128019e-10 -8.37569825e-11 7.88534708e-10] [ 5.13599684e-10 -7.22066783e-10 7.88534708e-10] [ 3.68528335e-10 8.05823765e-10 7.88534708e-10] [-3.68528335e-10 8.05823765e-10 -7.88534708e-10] [ 8.82128019e-10 -8.37569825e-11 -7.88534708e-10] [-5.13599684e-10 -7.22066783e-10 -7.88534708e-10]] stress = [ 1.06974849e-10 1.06974849e-10 1.52292937e-10 -1.62572922e-30 -1.22833195e-45 1.79488105e-26] energy per atom = -22.474301070870254 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_163_ghi_i, while relaxed is A2B_hP36_194_ghk_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.