element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP36_60_3d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8081', '1.2141438', '0.55606771', '0.72451015', '0.80771218', '0.040369478', '0.12906703', '0.60498374', '0.30737472', '0.045011411', '0.89406112', '0.36137916', '0.95104446', '0.22077286', '0.084386976', '0.05596462'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80771218 0.04036948 0.12906703] [0.60498374 0.30737472 0.04501141] [0.89406112 0.36137916 0.95104446] [0. 0.72451015 0.25 ] [0.22077286 0.08438698 0.05596462]] spacegroup = 60 cell = [[8.8081, 0, 0], [0, 10.6943, 0], [0, 0, 4.8979]] ========================================= Step Time Energy fmax BFGS: 0 19:02:46 -172.841507 21.8315 BFGS: 1 19:02:47 -193.657878 18.1721 BFGS: 2 19:02:47 -209.016035 19.9730 BFGS: 3 19:02:48 -222.537682 15.0249 BFGS: 4 19:02:48 -232.444474 12.6743 BFGS: 5 19:02:48 -240.294774 7.6897 BFGS: 6 19:02:48 -246.232340 6.4165 BFGS: 7 19:02:48 -250.888506 3.0308 BFGS: 8 19:02:49 -253.138787 3.5387 BFGS: 9 19:02:50 -254.129871 4.1798 BFGS: 10 19:02:50 -254.811918 4.6358 BFGS: 11 19:02:50 -255.404680 4.9238 BFGS: 12 19:02:50 -255.975859 5.1526 BFGS: 13 19:02:51 -256.542922 5.3489 BFGS: 14 19:02:51 -257.111958 5.5227 BFGS: 15 19:02:52 -257.684629 5.6862 BFGS: 16 19:02:53 -258.260947 5.8396 BFGS: 17 19:02:54 -258.840808 5.9908 BFGS: 18 19:02:54 -259.422306 6.1447 BFGS: 19 19:02:55 -260.007000 6.2972 BFGS: 20 19:02:55 -260.595626 6.4455 BFGS: 21 19:02:56 -261.189580 6.5913 BFGS: 22 19:02:57 -261.790708 6.7395 BFGS: 23 19:02:58 -262.398961 6.8796 BFGS: 24 19:02:58 -263.016082 7.0172 BFGS: 25 19:02:59 -263.642580 7.1523 BFGS: 26 19:03:01 -264.279571 7.2850 BFGS: 27 19:03:02 -264.928601 7.4157 BFGS: 28 19:03:03 -265.590034 7.5443 BFGS: 29 19:03:04 -266.265124 7.6767 BFGS: 30 19:03:04 -266.955722 7.8080 BFGS: 31 19:03:06 -267.662136 7.9362 BFGS: 32 19:03:07 -268.385532 8.0592 BFGS: 33 19:03:08 -269.126495 8.1831 BFGS: 34 19:03:08 -269.885900 8.3048 BFGS: 35 19:03:09 -270.664833 8.4319 BFGS: 36 19:03:10 -271.464441 8.5550 BFGS: 37 19:03:10 -272.286135 8.6976 BFGS: 38 19:03:11 -273.128864 8.8196 BFGS: 39 19:03:11 -273.996001 8.9429 BFGS: 40 19:03:12 -274.889130 9.0680 BFGS: 41 19:03:13 -275.810016 9.1950 BFGS: 42 19:03:13 -276.760827 9.3266 BFGS: 43 19:03:14 -277.743816 9.4588 BFGS: 44 19:03:14 -278.761491 9.5945 BFGS: 45 19:03:15 -279.816926 9.7397 BFGS: 46 19:03:15 -280.913343 9.8853 BFGS: 47 19:03:16 -282.055528 10.0347 BFGS: 48 19:03:17 -283.248333 10.1904 BFGS: 49 19:03:18 -284.497937 10.3533 BFGS: 50 19:03:19 -285.811926 10.5244 BFGS: 51 19:03:20 -287.199725 10.7051 BFGS: 52 19:03:22 -288.673508 10.8996 BFGS: 53 19:03:23 -290.248613 11.1035 BFGS: 54 19:03:25 -291.943358 11.3222 BFGS: 55 19:03:26 -293.783351 11.5649 BFGS: 56 19:03:26 -295.800140 11.8253 BFGS: 57 19:03:27 -298.035945 12.1041 BFGS: 58 19:03:28 -300.540391 12.4060 BFGS: 59 19:03:29 -303.377776 12.7359 BFGS: 60 19:03:30 -306.624701 13.0846 BFGS: 61 19:03:31 -310.377300 13.4514 BFGS: 62 19:03:32 -314.728516 13.8123 BFGS: 63 19:03:32 -319.741725 14.1128 BFGS: 64 19:03:33 -325.368642 14.2525 BFGS: 65 19:03:34 -331.394962 14.1136 BFGS: 66 19:03:34 -337.275180 13.5220 BFGS: 67 19:03:36 -342.067838 12.7970 BFGS: 68 19:03:36 -346.158966 13.7557 BFGS: 69 19:03:37 -349.941362 17.6218 BFGS: 70 19:03:38 -353.396649 20.8488 BFGS: 71 19:03:39 -356.504709 23.3997 BFGS: 72 19:03:39 -359.447022 25.7096 BFGS: 73 19:03:41 -362.360472 28.0685 BFGS: 74 19:03:41 -365.268873 30.5746 BFGS: 75 19:03:41 -368.144297 33.2143 BFGS: 76 19:03:42 -370.937395 35.8952 BFGS: 77 19:03:42 -373.592766 38.4600 BFGS: 78 19:03:44 -376.075401 40.7857 BFGS: 79 19:03:44 -378.393136 42.8602 BFGS: 80 19:03:45 -380.591617 44.7675 BFGS: 81 19:03:45 -382.716710 46.6045 BFGS: 82 19:03:46 -384.801295 48.4408 BFGS: 83 19:03:47 -386.858886 50.3270 BFGS: 84 19:03:47 -388.897140 52.2659 BFGS: 85 19:03:47 -390.916333 54.2544 BFGS: 86 19:03:48 -392.921012 56.2784 BFGS: 87 19:03:49 -394.915775 58.3180 BFGS: 88 19:03:50 -396.912229 60.3643 BFGS: 89 19:03:50 -398.918884 62.4239 BFGS: 90 19:03:52 -400.945305 64.5257 BFGS: 91 19:03:53 -402.987300 66.6838 BFGS: 92 19:03:54 -405.045479 68.9269 BFGS: 93 19:03:54 -407.107241 71.2652 BFGS: 94 19:03:55 -409.170481 73.6970 BFGS: 95 19:03:56 -411.232806 76.2314 BFGS: 96 19:03:56 -413.290055 78.8652 BFGS: 97 19:03:57 -415.344445 81.6098 BFGS: 98 19:03:57 -417.391132 84.4592 BFGS: 99 19:03:58 -419.433323 87.4393 BFGS: 100 19:03:59 -421.461878 90.4851 BFGS: 101 19:04:00 -423.520757 93.5075 BFGS: 102 19:04:01 -425.539285 96.9686 BFGS: 103 19:04:01 -427.513670 99.8384 BFGS: 104 19:04:02 -429.499474 102.6986 BFGS: 105 19:04:02 -431.516785 105.5328 BFGS: 106 19:04:03 -433.562261 108.3750 BFGS: 107 19:04:05 -435.622858 111.1987 BFGS: 108 19:04:06 -437.687728 113.9483 BFGS: 109 19:04:07 -439.750740 116.5727 BFGS: 110 19:04:08 -441.808125 119.0230 BFGS: 111 19:04:09 -443.858111 121.2657 BFGS: 112 19:04:10 -445.896677 123.2628 BFGS: 113 19:04:11 -447.924369 125.0044 BFGS: 114 19:04:11 -449.941294 126.5123 BFGS: 115 19:04:12 -451.946863 127.7706 BFGS: 116 19:04:13 -453.941149 128.7259 BFGS: 117 19:04:14 -455.930304 129.3689 BFGS: 118 19:04:15 -457.918884 129.5264 BFGS: 119 19:04:15 -459.920467 129.4867 BFGS: 120 19:04:16 -461.934989 129.2029 BFGS: 121 19:04:17 -463.954268 128.7762 BFGS: 122 19:04:18 -465.988126 128.1962 BFGS: 123 19:04:18 -468.023989 127.5613 BFGS: 124 19:04:18 -470.085514 126.9436 BFGS: 125 19:04:19 -472.148996 126.4416 BFGS: 126 19:04:20 -474.242465 125.9409 BFGS: 127 19:04:21 -476.238771 125.4296 BFGS: 128 19:04:22 -478.204781 124.3235 BFGS: 129 19:04:22 -480.114686 122.7708 BFGS: 130 19:04:23 -482.037169 120.5935 BFGS: 131 19:04:24 -483.928484 118.2196 BFGS: 132 19:04:26 -485.820124 115.4602 BFGS: 133 19:04:27 -487.668282 112.6554 BFGS: 134 19:04:28 -489.478297 109.5162 BFGS: 135 19:04:30 -491.241349 106.1603 BFGS: 136 19:04:31 -492.951286 102.4460 BFGS: 137 19:04:32 -494.611155 98.6574 BFGS: 138 19:04:32 -496.232497 95.0011 BFGS: 139 19:04:33 -497.800713 91.3113 BFGS: 140 19:04:34 -499.338077 87.8108 BFGS: 141 19:04:34 -500.847629 84.5272 BFGS: 142 19:04:34 -502.318623 81.2902 BFGS: 143 19:04:35 -503.758504 78.1875 BFGS: 144 19:04:35 -505.179931 75.2948 BFGS: 145 19:04:36 -506.583486 72.5804 BFGS: 146 19:04:37 -507.977406 70.0842 BFGS: 147 19:04:38 -509.361524 67.7740 BFGS: 148 19:04:38 -510.732539 65.6111 BFGS: 149 19:04:39 -512.094378 63.6177 BFGS: 150 19:04:40 -513.460406 61.8116 BFGS: 151 19:04:41 -514.792744 60.0351 BFGS: 152 19:04:41 -516.536916 59.7310 BFGS: 153 19:04:42 -517.995049 58.4418 BFGS: 154 19:04:43 -519.461837 57.2221 BFGS: 155 19:04:43 -520.941605 56.0981 BFGS: 156 19:04:45 -522.559262 55.3095 BFGS: 157 19:04:46 -524.532715 55.1346 BFGS: 158 19:04:47 -526.287506 54.4065 BFGS: 159 19:04:48 -527.903179 53.6193 BFGS: 160 19:04:49 -529.352090 52.6916 BFGS: 161 19:04:50 -530.712699 51.7725 BFGS: 162 19:04:50 -532.013017 50.8915 BFGS: 163 19:04:51 -533.289051 50.0913 BFGS: 164 19:04:51 -534.556855 49.3786 BFGS: 165 19:04:52 -535.812370 48.7386 BFGS: 166 19:04:52 -537.057862 48.1608 BFGS: 167 19:04:52 -538.293014 47.6364 BFGS: 168 19:04:52 -539.514399 47.1515 BFGS: 169 19:04:52 -540.730468 46.7002 BFGS: 170 19:04:52 -541.942453 46.2675 BFGS: 171 19:04:52 -543.155751 45.8488 BFGS: 172 19:04:52 -544.372268 45.4403 BFGS: 173 19:04:52 -545.594328 45.0434 BFGS: 174 19:04:53 -546.820408 44.6499 BFGS: 175 19:04:53 -548.041526 44.2649 BFGS: 176 19:04:53 -549.258434 43.8742 BFGS: 177 19:04:53 -550.501448 43.4897 BFGS: 178 19:04:53 -551.760844 43.1104 BFGS: 179 19:04:54 -553.032166 42.7342 BFGS: 180 19:04:56 -554.314833 42.3616 BFGS: 181 19:04:57 -555.596637 41.9960 BFGS: 182 19:04:58 -556.889113 41.6329 BFGS: 183 19:04:58 -558.199093 41.2799 BFGS: 184 19:05:00 -559.527608 40.9345 BFGS: 185 19:05:00 -560.869787 40.5988 BFGS: 186 19:05:01 -562.234331 40.2696 BFGS: 187 19:05:02 -563.621305 39.9535 BFGS: 188 19:05:03 -565.034449 39.6457 BFGS: 189 19:05:04 -566.479396 39.3496 BFGS: 190 19:05:05 -567.956602 39.0628 BFGS: 191 19:05:05 -569.473916 38.7867 BFGS: 192 19:05:06 -571.034943 38.5217 BFGS: 193 19:05:06 -572.645706 38.2668 BFGS: 194 19:05:07 -574.299468 38.0163 BFGS: 195 19:05:08 -576.005013 37.7821 BFGS: 196 19:05:09 -577.768180 37.5564 BFGS: 197 19:05:09 -579.588756 37.3409 BFGS: 198 19:05:10 -581.459110 37.1363 BFGS: 199 19:05:11 -583.377327 36.9440 BFGS: 200 19:05:11 -585.335173 36.7630 BFGS: 201 19:05:12 -587.323866 36.5945 BFGS: 202 19:05:14 -589.342796 36.4361 BFGS: 203 19:05:14 -591.374078 36.2916 BFGS: 204 19:05:15 -593.409328 36.1581 BFGS: 205 19:05:16 -595.441855 36.0358 BFGS: 206 19:05:17 -597.462928 35.9193 BFGS: 207 19:05:18 -599.470119 35.8152 BFGS: 208 19:05:18 -601.463733 35.7170 BFGS: 209 19:05:19 -603.440884 35.6226 BFGS: 210 19:05:20 -605.403188 35.5322 BFGS: 211 19:05:22 -607.351152 35.4494 BFGS: 212 19:05:23 -609.278185 35.3717 BFGS: 213 19:05:24 -611.188869 35.2986 BFGS: 214 19:05:25 -613.082215 35.2281 BFGS: 215 19:05:26 -614.958728 35.1623 BFGS: 216 19:05:28 -616.812485 35.0996 BFGS: 217 19:05:28 -618.652302 35.0367 BFGS: 218 19:05:30 -620.475340 34.9754 BFGS: 219 19:05:31 -622.287103 34.9151 BFGS: 220 19:05:32 -624.089982 34.8577 BFGS: 221 19:05:33 -625.884418 34.8005 BFGS: 222 19:05:34 -627.668440 34.7438 BFGS: 223 19:05:36 -629.445979 34.6881 BFGS: 224 19:05:36 -631.218722 34.6319 BFGS: 225 19:05:37 -632.988552 34.5808 BFGS: 226 19:05:38 -634.755280 34.5262 BFGS: 227 19:05:39 -636.514563 34.4715 BFGS: 228 19:05:40 -638.270191 34.4233 BFGS: 229 19:05:41 -640.025582 34.3774 BFGS: 230 19:05:42 -641.779366 34.3345 BFGS: 231 19:05:44 -643.527096 34.2939 BFGS: 232 19:05:45 -645.271849 34.2617 BFGS: 233 19:05:46 -647.018714 34.2276 BFGS: 234 19:05:46 -648.770315 34.1919 BFGS: 235 19:05:47 -650.524141 34.1598 BFGS: 236 19:05:47 -652.287141 34.1281 BFGS: 237 19:05:47 -654.061840 34.0970 BFGS: 238 19:05:47 -655.849371 34.0735 BFGS: 239 19:05:48 -657.642891 34.0464 BFGS: 240 19:05:48 -659.449388 34.0286 BFGS: 241 19:05:49 -661.269017 34.0101 BFGS: 242 19:05:50 -663.106238 33.9992 BFGS: 243 19:05:51 -664.959757 33.9915 BFGS: 244 19:05:52 -666.828808 33.9894 BFGS: 245 19:05:52 -668.715093 34.5411 BFGS: 246 19:05:52 -670.614371 35.5342 BFGS: 247 19:05:53 -672.525709 36.5557 BFGS: 248 19:05:54 -674.456298 37.6154 BFGS: 249 19:05:55 -676.403192 38.7095 BFGS: 250 19:05:56 -678.376193 39.8422 BFGS: 251 19:05:57 -680.378207 41.0132 BFGS: 252 19:05:59 -682.411077 42.2180 BFGS: 253 19:05:59 -684.477042 43.4418 BFGS: 254 19:06:00 -686.573239 44.6824 BFGS: 255 19:06:02 -688.703355 45.9282 BFGS: 256 19:06:03 -690.868006 47.1669 BFGS: 257 19:06:04 -693.065280 48.3828 BFGS: 258 19:06:05 -695.303062 49.5737 BFGS: 259 19:06:06 -697.577432 50.7220 BFGS: 260 19:06:06 -699.889864 51.8284 BFGS: 261 19:06:06 -702.241699 52.8818 BFGS: 262 19:06:06 -704.633252 53.8820 BFGS: 263 19:06:07 -707.044372 54.8034 BFGS: 264 19:06:07 -709.491413 55.6778 BFGS: 265 19:06:08 -711.984064 56.5065 BFGS: 266 19:06:10 -714.522885 57.2802 BFGS: 267 19:06:10 -717.127009 58.0104 BFGS: 268 19:06:11 -719.800435 58.6897 BFGS: 269 19:06:12 -722.553433 59.3077 BFGS: 270 19:06:13 -725.381768 59.8554 BFGS: 271 19:06:13 -728.224433 60.3272 BFGS: 272 19:06:13 -731.030512 60.6933 BFGS: 273 19:06:13 -733.841399 60.9627 BFGS: 274 19:06:14 -736.665357 61.1307 BFGS: 275 19:06:14 -739.465957 61.1989 BFGS: 276 19:06:15 -742.221450 61.1802 BFGS: 277 19:06:15 -744.927718 61.0884 BFGS: 278 19:06:17 -747.588131 60.9346 BFGS: 279 19:06:18 -750.207791 60.7301 BFGS: 280 19:06:18 -752.788948 60.4837 BFGS: 281 19:06:20 -755.334157 60.1984 BFGS: 282 19:06:22 -757.851181 59.8840 BFGS: 283 19:06:22 -760.340715 59.5439 BFGS: 284 19:06:24 -762.807479 59.1826 BFGS: 285 19:06:25 -765.255573 58.8026 BFGS: 286 19:06:26 -767.688597 58.4049 BFGS: 287 19:06:27 -770.115971 57.9954 BFGS: 288 19:06:28 -772.535561 57.5716 BFGS: 289 19:06:28 -774.953967 57.1376 BFGS: 290 19:06:29 -777.374848 56.6910 BFGS: 291 19:06:30 -779.800718 56.2319 BFGS: 292 19:06:32 -782.234878 55.7592 BFGS: 293 19:06:34 -784.682949 55.2762 BFGS: 294 19:06:35 -787.136866 54.7750 BFGS: 295 19:06:36 -789.611599 54.2630 BFGS: 296 19:06:37 -792.105204 53.7398 BFGS: 297 19:06:38 -794.615036 53.2058 BFGS: 298 19:06:38 -797.151045 52.6614 BFGS: 299 19:06:40 -799.705007 52.1105 BFGS: 300 19:06:41 -802.289703 51.5646 BFGS: 301 19:06:42 -804.905084 51.0189 BFGS: 302 19:06:44 -807.558694 50.4878 BFGS: 303 19:06:45 -810.249989 49.9754 BFGS: 304 19:06:46 -812.996678 49.4980 BFGS: 305 19:06:47 -815.785263 49.0584 BFGS: 306 19:06:47 -818.672530 48.7071 BFGS: 307 19:06:48 -821.575389 48.3998 BFGS: 308 19:06:49 -824.736993 48.3042 BFGS: 309 19:06:51 -827.675680 48.1438 BFGS: 310 19:06:51 -831.719836 49.4272 BFGS: 311 19:06:53 -834.737877 49.3547 BFGS: 312 19:06:54 -838.971404 50.0457 BFGS: 313 19:06:55 -842.941036 50.3089 BFGS: 314 19:06:55 -846.920244 50.7651 BFGS: 315 19:06:56 -850.720113 51.1526 BFGS: 316 19:06:57 -854.217773 51.4265 BFGS: 317 19:06:57 -857.148797 51.2726 BFGS: 318 19:06:59 -859.634036 50.9473 BFGS: 319 19:06:59 -861.754958 50.4122 BFGS: 320 19:07:00 -863.568384 49.8107 BFGS: 321 19:07:01 -865.101317 49.1779 BFGS: 322 19:07:02 -866.384273 48.6071 BFGS: 323 19:07:03 -867.444294 48.1125 BFGS: 324 19:07:04 -868.325442 47.6979 BFGS: 325 19:07:04 -869.092202 47.2955 BFGS: 326 19:07:04 -869.796386 46.8378 BFGS: 327 19:07:04 -870.467867 46.3378 BFGS: 328 19:07:04 -871.125974 45.8012 BFGS: 329 19:07:04 -871.779723 45.2372 BFGS: 330 19:07:04 -872.434435 44.6534 BFGS: 331 19:07:05 -873.092029 44.0495 BFGS: 332 19:07:05 -873.753346 43.4314 BFGS: 333 19:07:07 -874.417244 42.7949 BFGS: 334 19:07:08 -875.082818 42.1426 BFGS: 335 19:07:09 -875.748405 41.4794 BFGS: 336 19:07:10 -876.410928 40.7976 BFGS: 337 19:07:10 -877.071132 40.1129 BFGS: 338 19:07:10 -877.724115 39.4193 BFGS: 339 19:07:11 -878.371307 38.7318 BFGS: 340 19:07:11 -879.012040 38.0452 BFGS: 341 19:07:13 -879.646578 37.3663 BFGS: 342 19:07:13 -880.275560 36.6945 BFGS: 343 19:07:14 -880.899333 36.0240 BFGS: 344 19:07:14 -881.519301 35.4149 BFGS: 345 19:07:14 -882.135899 34.9499 BFGS: 346 19:07:15 -882.749805 34.4948 BFGS: 347 19:07:15 -883.363038 34.0335 BFGS: 348 19:07:16 -883.977736 33.5820 BFGS: 349 19:07:16 -884.594670 33.1311 BFGS: 350 19:07:17 -885.215300 32.6802 BFGS: 351 19:07:19 -885.841826 32.2259 BFGS: 352 19:07:20 -886.476552 31.7726 BFGS: 353 19:07:22 -887.121598 31.3116 BFGS: 354 19:07:22 -887.779287 30.8471 BFGS: 355 19:07:23 -888.450249 30.3583 BFGS: 356 19:07:24 -889.135853 29.8690 BFGS: 357 19:07:24 -889.830470 29.3544 BFGS: 358 19:07:26 -890.535499 28.8443 BFGS: 359 19:07:26 -891.247882 28.3001 BFGS: 360 19:07:28 -891.974656 27.7448 BFGS: 361 19:07:29 -892.706807 27.1671 BFGS: 362 19:07:29 -893.452931 26.5638 BFGS: 363 19:07:30 -894.217622 25.9348 BFGS: 364 19:07:31 -895.000373 25.2781 BFGS: 365 19:07:32 -895.794520 25.0178 BFGS: 366 19:07:32 -896.606223 24.9364 BFGS: 367 19:07:33 -897.441455 24.9118 BFGS: 368 19:07:33 -898.335079 24.9539 BFGS: 369 19:07:34 -899.263891 25.0203 BFGS: 370 19:07:35 -900.236091 25.0200 BFGS: 371 19:07:36 -901.231098 25.0442 BFGS: 372 19:07:36 -902.265075 25.0629 BFGS: 373 19:07:37 -903.379318 25.1469 BFGS: 374 19:07:37 -904.498296 25.1735 BFGS: 375 19:07:38 -905.597358 25.2159 BFGS: 376 19:07:38 -906.993634 25.4048 BFGS: 377 19:07:39 -908.335149 25.4878 BFGS: 378 19:07:40 -910.013686 25.9633 BFGS: 379 19:07:41 -911.579985 26.3229 BFGS: 380 19:07:42 -912.954072 26.1743 BFGS: 381 19:07:43 -914.436464 26.3230 BFGS: 382 19:07:43 -915.917010 26.2350 BFGS: 383 19:07:43 -917.475094 26.4100 BFGS: 384 19:07:44 -919.027674 26.2487 BFGS: 385 19:07:45 -920.695081 26.7187 BFGS: 386 19:07:45 -922.474251 27.9677 BFGS: 387 19:07:45 -924.232207 27.6654 BFGS: 388 19:07:46 -926.221802 26.9526 BFGS: 389 19:07:46 -927.990498 27.3710 BFGS: 390 19:07:48 -929.805367 28.1605 BFGS: 391 19:07:49 -931.612837 27.3884 BFGS: 392 19:07:49 -933.407729 27.1756 BFGS: 393 19:07:49 -935.216379 27.0176 BFGS: 394 19:07:49 -936.980033 26.7949 BFGS: 395 19:07:49 -938.506436 26.5959 BFGS: 396 19:07:49 -939.870628 27.0896 BFGS: 397 19:07:49 -941.258178 27.1128 BFGS: 398 19:07:50 -942.739306 27.0572 BFGS: 399 19:07:50 -944.292707 26.9777 BFGS: 400 19:07:51 -945.905827 26.8974 BFGS: 401 19:07:52 -947.562760 26.8191 BFGS: 402 19:07:53 -949.255636 26.7546 BFGS: 403 19:07:53 -950.975485 26.6966 BFGS: 404 19:07:55 -952.694624 26.6488 BFGS: 405 19:07:56 -954.406772 26.6115 BFGS: 406 19:07:57 -956.110952 26.5832 BFGS: 407 19:07:58 -957.805683 26.5598 BFGS: 408 19:07:59 -959.490977 26.5428 BFGS: 409 19:08:00 -961.169507 26.5371 BFGS: 410 19:08:01 -962.839948 26.5365 BFGS: 411 19:08:03 -964.501959 26.5444 BFGS: 412 19:08:04 -966.155252 26.5556 BFGS: 413 19:08:04 -967.800336 26.5754 BFGS: 414 19:08:05 -969.436014 26.5960 BFGS: 415 19:08:05 -971.064414 26.6266 BFGS: 416 19:08:06 -972.684310 26.6611 BFGS: 417 19:08:07 -974.296177 26.7013 BFGS: 418 19:08:08 -975.899693 26.7457 BFGS: 419 19:08:08 -977.494800 26.7940 BFGS: 420 19:08:09 -979.082311 26.8491 BFGS: 421 19:08:10 -980.660846 26.9075 BFGS: 422 19:08:10 -982.230360 26.9685 BFGS: 423 19:08:11 -983.789598 27.0292 BFGS: 424 19:08:11 -985.339987 27.0983 BFGS: 425 19:08:12 -986.879721 27.1652 BFGS: 426 19:08:12 -988.410851 27.2381 BFGS: 427 19:08:13 -989.929472 27.3103 BFGS: 428 19:08:14 -991.437080 27.3859 BFGS: 429 19:08:15 -992.931611 27.4605 BFGS: 430 19:08:16 -994.412085 27.5328 BFGS: 431 19:08:17 -995.876722 27.6018 BFGS: 432 19:08:17 -997.325891 27.6719 BFGS: 433 19:08:18 -998.755387 27.7307 BFGS: 434 19:08:18 -1000.164769 27.7827 BFGS: 435 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19:08:35 -1023.233280 19.2128 BFGS: 461 19:08:36 -1023.637279 18.6714 BFGS: 462 19:08:36 -1024.072515 17.5876 BFGS: 463 19:08:37 -1024.426937 17.3153 BFGS: 464 19:08:38 -1024.761158 17.2738 BFGS: 465 19:08:38 -1025.082882 17.4923 BFGS: 466 19:08:39 -1025.438850 17.8609 BFGS: 467 19:08:39 -1025.903328 18.5125 BFGS: 468 19:08:39 -1026.316765 19.2501 BFGS: 469 19:08:40 -1026.671896 19.8805 BFGS: 470 19:08:41 -1026.880580 20.1269 BFGS: 471 19:08:41 -1027.057947 20.2134 BFGS: 472 19:08:42 -1027.219481 20.2020 BFGS: 473 19:08:42 -1027.372449 20.1242 BFGS: 474 19:08:43 -1027.521243 19.9792 BFGS: 475 19:08:45 -1027.669117 19.7775 BFGS: 476 19:08:45 -1027.817422 19.5125 BFGS: 477 19:08:46 -1027.965117 19.1693 BFGS: 478 19:08:47 -1028.110247 18.7429 BFGS: 479 19:08:48 -1028.246679 18.1976 BFGS: 480 19:08:48 -1028.363324 17.4608 BFGS: 481 19:08:49 -1028.413613 16.9714 BFGS: 482 19:08:49 -1028.449184 16.7073 BFGS: 483 19:08:51 -1028.490810 16.5168 BFGS: 484 19:08:52 -1028.524491 16.4822 BFGS: 485 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19:09:14 -1030.335754 12.9397 BFGS: 511 19:09:16 -1030.903722 12.2980 BFGS: 512 19:09:16 -1031.711219 11.5420 BFGS: 513 19:09:17 -1032.799765 10.6369 BFGS: 514 19:09:18 -1034.197714 9.5558 BFGS: 515 19:09:18 -1035.702188 8.4290 BFGS: 516 19:09:19 -1036.858825 7.5844 BFGS: 517 19:09:21 -1037.847828 6.8704 BFGS: 518 19:09:22 -1038.726778 6.2406 BFGS: 519 19:09:23 -1039.528547 5.7123 BFGS: 520 19:09:24 -1040.267720 5.5893 BFGS: 521 19:09:25 -1040.959683 5.4859 BFGS: 522 19:09:26 -1041.606833 5.4039 BFGS: 523 19:09:27 -1042.213585 5.3420 BFGS: 524 19:09:28 -1042.783001 5.2994 BFGS: 525 19:09:29 -1043.317425 5.2755 BFGS: 526 19:09:29 -1043.818708 5.2695 BFGS: 527 19:09:30 -1044.288587 5.2790 BFGS: 528 19:09:31 -1044.722376 5.3078 BFGS: 529 19:09:32 -1045.122799 5.3521 BFGS: 530 19:09:33 -1045.507867 5.4028 BFGS: 531 19:09:33 -1045.864265 5.4699 BFGS: 532 19:09:35 -1046.198547 5.5458 BFGS: 533 19:09:36 -1046.509007 5.6362 BFGS: 534 19:09:38 -1046.797569 5.7317 BFGS: 535 19:09:39 -1047.063455 5.8389 BFGS: 536 19:09:40 -1047.310540 5.9444 BFGS: 537 19:09:41 -1047.541661 6.0502 BFGS: 538 19:09:41 -1047.755364 6.1616 BFGS: 539 19:09:42 -1047.957083 6.2713 BFGS: 540 19:09:43 -1048.143493 6.3845 BFGS: 541 19:09:45 -1048.320392 6.5013 BFGS: 542 19:09:45 -1048.487274 6.6077 BFGS: 543 19:09:46 -1048.647653 6.7121 BFGS: 544 19:09:47 -1048.801024 6.8139 BFGS: 545 19:09:48 -1048.950501 6.9104 BFGS: 546 19:09:49 -1049.097023 7.0087 BFGS: 547 19:09:50 -1049.237208 7.1016 BFGS: 548 19:09:51 -1049.381185 7.1697 BFGS: 549 19:09:51 -1049.524860 7.2424 BFGS: 550 19:09:52 -1049.671607 7.3054 BFGS: 551 19:09:53 -1049.820422 7.3683 BFGS: 552 19:09:54 -1049.971773 7.4326 BFGS: 553 19:09:54 -1050.126225 7.4796 BFGS: 554 19:09:55 -1050.285720 7.5213 BFGS: 555 19:09:56 -1050.452977 7.5458 BFGS: 556 19:09:57 -1050.622756 7.5806 BFGS: 557 19:09:58 -1050.796713 7.6085 BFGS: 558 19:09:59 -1050.977105 7.6326 BFGS: 559 19:09:59 -1051.161755 7.6726 BFGS: 560 19:10:00 -1051.354892 7.7145 BFGS: 561 19:10:01 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-1056.521890 18.6704 BFGS: 587 19:10:25 -1057.092492 18.6160 BFGS: 588 19:10:26 -1057.694629 18.5566 BFGS: 589 19:10:28 -1058.310022 18.5066 BFGS: 590 19:10:29 -1058.928910 18.4815 BFGS: 591 19:10:31 -1059.545405 18.4725 BFGS: 592 19:10:31 -1060.154303 18.4953 BFGS: 593 19:10:32 -1060.761021 18.5145 BFGS: 594 19:10:32 -1061.370830 18.5795 BFGS: 595 19:10:32 -1061.996521 18.5804 BFGS: 596 19:10:33 -1062.672763 18.6490 BFGS: 597 19:10:33 -1063.418514 18.5790 BFGS: 598 19:10:34 -1064.280714 18.5099 BFGS: 599 19:10:35 -1065.330923 18.2111 BFGS: 600 19:10:36 -1066.603393 17.7570 BFGS: 601 19:10:36 -1068.171862 16.7229 BFGS: 602 19:10:37 -1070.031415 15.2789 BFGS: 603 19:10:37 -1071.975227 12.1433 BFGS: 604 19:10:38 -1073.252452 10.2421 BFGS: 605 19:10:39 -1073.544061 8.0209 BFGS: 606 19:10:39 -1073.689196 6.8723 BFGS: 607 19:10:40 -1073.798648 6.4242 BFGS: 608 19:10:41 -1073.862872 5.9036 BFGS: 609 19:10:42 -1073.885093 6.2122 BFGS: 610 19:10:43 -1073.894309 6.3025 BFGS: 611 19:10:43 -1073.898219 6.4300 BFGS: 612 19:10:45 -1073.900764 6.3695 BFGS: 613 19:10:46 -1073.903791 6.3369 BFGS: 614 19:10:46 -1073.904936 6.2963 BFGS: 615 19:10:47 -1073.905349 6.2813 BFGS: 616 19:10:47 -1073.905593 6.2780 BFGS: 617 19:10:48 -1073.905932 6.2816 BFGS: 618 19:10:48 -1073.906323 6.2881 BFGS: 619 19:10:48 -1073.906793 6.3004 BFGS: 620 19:10:48 -1073.907070 6.3038 BFGS: 621 19:10:48 -1073.907183 6.3037 BFGS: 622 19:10:48 -1073.907230 6.2995 BFGS: 623 19:10:48 -1073.907252 6.2973 BFGS: 624 19:10:49 -1073.907260 6.2956 BFGS: 625 19:10:50 -1073.907265 6.2944 BFGS: 626 19:10:50 -1073.907266 6.2947 BFGS: 627 19:10:51 -1073.907267 6.2958 BFGS: 628 19:10:52 -1073.907268 6.2968 BFGS: 629 19:10:52 -1073.907274 6.2992 BFGS: 630 19:10:53 -1073.907286 6.3029 BFGS: 631 19:10:54 -1073.907319 6.3091 BFGS: 632 19:10:55 -1073.907403 6.3193 BFGS: 633 19:10:56 -1073.907624 6.3359 BFGS: 634 19:10:56 -1073.908203 6.3629 BFGS: 635 19:10:58 -1073.909719 6.4068 BFGS: 636 19:10:58 -1073.913686 6.4781 BFGS: 637 19:10:59 -1073.924066 6.5933 BFGS: 638 19:11:00 -1073.951161 6.7780 BFGS: 639 19:11:01 -1074.021563 7.0672 BFGS: 640 19:11:02 -1074.200960 7.4950 BFGS: 641 19:11:03 -1074.633903 7.9897 BFGS: 642 19:11:03 -1075.312582 8.1784 BFGS: 643 19:11:05 -1076.172462 8.1296 BFGS: 644 19:11:05 -1077.150082 7.9565 BFGS: 645 19:11:06 -1078.236377 7.6123 BFGS: 646 19:11:07 -1079.560220 6.8890 BFGS: 647 19:11:09 -1081.217927 5.3519 BFGS: 648 19:11:10 -1082.725003 2.7405 BFGS: 649 19:11:11 -1083.192874 1.1206 BFGS: 650 19:11:12 -1083.212721 1.3435 BFGS: 651 19:11:12 -1083.271218 0.9581 BFGS: 652 19:11:14 -1083.324148 0.3623 BFGS: 653 19:11:15 -1083.317257 0.4502 BFGS: 654 19:11:15 -1083.329420 0.0939 BFGS: 655 19:11:16 -1083.329388 0.0787 BFGS: 656 19:11:17 -1083.329677 0.0256 BFGS: 657 19:11:17 -1083.329693 0.0089 BFGS: 658 19:11:18 -1083.329699 0.0053 BFGS: 659 19:11:19 -1083.329700 0.0020 BFGS: 660 19:11:19 -1083.329700 0.0006 BFGS: 661 19:11:20 -1083.329700 0.0001 BFGS: 662 19:11:20 -1083.329700 0.0000 BFGS: 663 19:11:22 -1083.329700 0.0000 BFGS: 664 19:11:23 -1083.329700 0.0000 BFGS: 665 19:11:25 -1083.329700 0.0000 BFGS: 666 19:11:25 -1083.329700 0.0000 BFGS: 667 19:11:26 -1083.329700 0.0000 BFGS: 668 19:11:26 -1083.329700 0.0000 BFGS: 669 19:11:26 -1083.329700 0.0000 Minimization converged after 669 steps. Maximum force component: 6.619988122055597e-09 eV/Angstrom Maximum stress component: 4.767111201933954e-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 = [[6.35768867e-01 2.12123889e-01 3.31200278e-01] [8.64231133e-01 2.87876111e-01 8.31200278e-01] [3.64231133e-01 2.12123889e-01 1.68799722e-01] [1.35768867e-01 2.87876111e-01 6.68799722e-01] [3.64231133e-01 7.87876111e-01 6.68799722e-01] [1.35768867e-01 7.12123889e-01 1.68799722e-01] [6.35768867e-01 7.87876111e-01 8.31200278e-01] [8.64231133e-01 7.12123889e-01 3.31200278e-01] [3.64231133e-01 2.12123889e-01 8.31200278e-01] [1.35768867e-01 2.87876111e-01 3.31200278e-01] [6.35768867e-01 2.12123889e-01 6.68799722e-01] [8.64231133e-01 2.87876111e-01 1.68799722e-01] [6.35768867e-01 7.87876111e-01 1.68799722e-01] [8.64231133e-01 7.12123889e-01 6.68799722e-01] [3.64231133e-01 7.87876111e-01 3.31200278e-01] [1.35768867e-01 7.12123889e-01 8.31200278e-01] [8.60451503e-01 3.20305854e-01 5.00000000e-01] [6.39548497e-01 1.79694146e-01 3.75433018e-12] [1.39548497e-01 3.20305854e-01 1.00000000e+00] [3.60451503e-01 1.79694146e-01 5.00000000e-01] [1.39548497e-01 6.79694146e-01 5.00000000e-01] [3.60451503e-01 8.20305854e-01 1.00000000e+00] [8.60451503e-01 6.79694146e-01 3.75455222e-12] [6.39548497e-01 8.20305854e-01 5.00000000e-01] [2.73848357e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.64543882e-12 2.50000000e-01] [4.01858353e-02 1.18137909e-01 2.30302146e-13] [4.59814165e-01 3.81862091e-01 5.00000000e-01] [9.59814165e-01 1.18137909e-01 5.00000000e-01] [5.40185835e-01 3.81862091e-01 1.00000000e+00] [9.59814165e-01 8.81862091e-01 1.00000000e+00] [5.40185835e-01 6.18137909e-01 5.00000000e-01] [4.01858353e-02 8.81862091e-01 5.00000000e-01] [4.59814165e-01 6.18137909e-01 2.30267589e-13]] cellpar = Cell([[3.992618816607588, -1.0707158430350176e-35, 0.0], [-2.8204431210340334e-35, 8.125730268934392, 0.0], [0.0, 0.0, 3.9647113985622173]]) forces = [[-5.88585672e-10 6.55461400e-11 5.13358157e-09] [ 5.88585672e-10 -6.55461400e-11 5.13358157e-09] [ 5.88585672e-10 6.55461400e-11 -5.13358157e-09] [-5.88585672e-10 -6.55461400e-11 -5.13358157e-09] [ 5.88585672e-10 -6.55461400e-11 -5.13358157e-09] [-5.88585672e-10 6.55461400e-11 -5.13358157e-09] [-5.88585672e-10 -6.55461400e-11 5.13358157e-09] [ 5.88585672e-10 6.55461400e-11 5.13358157e-09] [ 5.65402305e-09 -1.01021902e-09 -5.72577511e-10] [-5.65402305e-09 1.01021902e-09 -5.72577511e-10] [-5.65402305e-09 -1.01021902e-09 5.72577511e-10] [ 5.65402305e-09 1.01021902e-09 5.72577511e-10] [-5.65402305e-09 1.01021902e-09 5.72577511e-10] [ 5.65402305e-09 -1.01021902e-09 5.72577511e-10] [ 5.65402305e-09 1.01021902e-09 -5.72577511e-10] [-5.65402305e-09 -1.01021902e-09 -5.72577511e-10] [ 2.68211284e-10 2.78421165e-10 -6.61998812e-09] [-2.68211284e-10 -2.78421165e-10 -6.61998812e-09] [-2.68211284e-10 2.78421165e-10 6.61998812e-09] [ 2.68211284e-10 -2.78421165e-10 6.61998812e-09] [-2.68211284e-10 -2.78421165e-10 6.61998812e-09] [ 2.68211284e-10 2.78421165e-10 6.61998812e-09] [ 2.68211284e-10 -2.78421165e-10 -6.61998812e-09] [-2.68211284e-10 2.78421165e-10 -6.61998812e-09] [ 7.87405223e-30 -2.01885087e-09 0.00000000e+00] [-7.00743669e-45 2.01885087e-09 2.50208466e-29] [-7.08664701e-30 2.01885087e-09 0.00000000e+00] [ 7.00743669e-45 -2.01885087e-09 -2.50208466e-29] [-1.86910308e-09 2.88937731e-09 -9.90137822e-11] [ 1.86910308e-09 -2.88937731e-09 -9.90137822e-11] [ 1.86910308e-09 2.88937731e-09 9.90137822e-11] [-1.86910308e-09 -2.88937731e-09 9.90137822e-11] [ 1.86910308e-09 -2.88937731e-09 9.90137822e-11] [-1.86910308e-09 2.88937731e-09 9.90137822e-11] [-1.86910308e-09 -2.88937731e-09 -9.90137822e-11] [ 1.86910308e-09 2.88937731e-09 -9.90137822e-11]] stress = [-4.76711120e-10 -2.16888446e-10 -7.20281437e-11 0.00000000e+00 0.00000000e+00 1.46350932e-45] energy per atom = -30.092491678697897 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP36_60_3d_cd, while relaxed is A2B_oI36_72_jk_aj. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.