element(s): ['Al', 'O', 'Si'] AFLOW prototype label: A2B5C_mC32_15_f_e2f_c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', '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: ['9.4974', '0.49671489', '0.98349022', '138.3418', '0.56113283', '0.15614778', '0.76036384', '0.77290315', '0.21571172', '0.60725435', '0.64609976', '0.62089948', '0.42441267', '0.95217889'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.36675537 0.01036384 0.96060759] [0. 0.18886717 0.25 ] [0.18038804 0.85725435 0.71467632] [0.58127941 0.17441267 0.21037993] [0. 0. 0. ]] spacegroup = 15 cell = [[13.1937, 0, 0], [0, 4.7175, 0], [-4.9917383922334, 0, 4.4692155725029]] ========================================= Step Time Energy fmax BFGS: 0 10:28:05 -386.390605 19.7136 BFGS: 1 10:28:05 -394.498649 12.9550 BFGS: 2 10:28:05 -401.241525 11.5335 BFGS: 3 10:28:05 -404.897914 11.3299 BFGS: 4 10:28:05 -407.279186 11.2719 BFGS: 5 10:28:05 -409.137855 11.1591 BFGS: 6 10:28:05 -410.807615 11.0361 BFGS: 7 10:28:05 -412.404821 10.9455 BFGS: 8 10:28:05 -413.965548 10.8225 BFGS: 9 10:28:05 -415.513519 10.7271 BFGS: 10 10:28:05 -417.061576 10.6234 BFGS: 11 10:28:05 -418.617169 10.5218 BFGS: 12 10:28:05 -420.184752 10.4230 BFGS: 13 10:28:05 -421.764141 10.3260 BFGS: 14 10:28:05 -423.306779 10.2305 BFGS: 15 10:28:05 -424.745036 10.1127 BFGS: 16 10:28:05 -426.055515 9.9683 BFGS: 17 10:28:05 -427.289868 9.7986 BFGS: 18 10:28:06 -428.495720 9.6272 BFGS: 19 10:28:06 -429.686750 9.4467 BFGS: 20 10:28:06 -430.876726 9.2713 BFGS: 21 10:28:06 -432.066705 9.0886 BFGS: 22 10:28:06 -433.264349 8.9078 BFGS: 23 10:28:06 -434.470564 8.7268 BFGS: 24 10:28:06 -435.690034 8.5498 BFGS: 25 10:28:06 -436.923531 8.3640 BFGS: 26 10:28:06 -438.178017 8.1823 BFGS: 27 10:28:06 -439.450382 7.9963 BFGS: 28 10:28:06 -440.739598 7.8147 BFGS: 29 10:28:06 -442.039238 7.6245 BFGS: 30 10:28:06 -443.326346 7.4306 BFGS: 31 10:28:06 -444.574018 7.2499 BFGS: 32 10:28:06 -445.737566 7.0301 BFGS: 33 10:28:06 -446.817781 6.8290 BFGS: 34 10:28:06 -447.829881 6.5994 BFGS: 35 10:28:06 -448.829362 6.3874 BFGS: 36 10:28:07 -449.816537 6.1686 BFGS: 37 10:28:07 -450.792355 5.9868 BFGS: 38 10:28:07 -451.762112 5.8607 BFGS: 39 10:28:07 -452.722130 5.7480 BFGS: 40 10:28:07 -453.673663 5.6481 BFGS: 41 10:28:07 -454.603284 5.5632 BFGS: 42 10:28:07 -455.521907 5.4805 BFGS: 43 10:28:07 -456.432790 5.4134 BFGS: 44 10:28:07 -457.271634 5.4198 BFGS: 45 10:28:08 -458.050231 5.6162 BFGS: 46 10:28:08 -458.767690 5.8321 BFGS: 47 10:28:08 -459.448027 6.0892 BFGS: 48 10:28:08 -460.107360 6.3342 BFGS: 49 10:28:08 -460.776341 6.6606 BFGS: 50 10:28:08 -461.431676 6.9607 BFGS: 51 10:28:08 -462.049081 7.2628 BFGS: 52 10:28:08 -462.626713 7.5561 BFGS: 53 10:28:09 -463.154087 7.8520 BFGS: 54 10:28:09 -463.649713 8.1315 BFGS: 55 10:28:09 -464.124152 8.3988 BFGS: 56 10:28:09 -464.600033 8.6603 BFGS: 57 10:28:09 -465.080623 8.9202 BFGS: 58 10:28:09 -465.571040 9.1754 BFGS: 59 10:28:09 -466.080692 9.4303 BFGS: 60 10:28:09 -466.613859 9.6786 BFGS: 61 10:28:09 -467.170696 9.9250 BFGS: 62 10:28:09 -467.761309 10.1582 BFGS: 63 10:28:09 -468.383394 10.3820 BFGS: 64 10:28:09 -469.047979 10.5869 BFGS: 65 10:28:09 -469.750031 10.7727 BFGS: 66 10:28:09 -470.507105 10.9289 BFGS: 67 10:28:09 -471.303821 11.0632 BFGS: 68 10:28:09 -472.159481 11.1669 BFGS: 69 10:28:09 -473.040997 11.2424 BFGS: 70 10:28:10 -473.975866 11.2969 BFGS: 71 10:28:10 -474.918775 11.3311 BFGS: 72 10:28:10 -475.910100 11.3468 BFGS: 73 10:28:10 -476.905202 11.3446 BFGS: 74 10:28:10 -477.942287 11.3308 BFGS: 75 10:28:10 -478.990428 11.2951 BFGS: 76 10:28:10 -480.089407 11.2538 BFGS: 77 10:28:10 -481.201599 11.1851 BFGS: 78 10:28:10 -482.276756 11.2508 BFGS: 79 10:28:10 -483.343338 11.5136 BFGS: 80 10:28:10 -484.328488 11.6454 BFGS: 81 10:28:10 -485.327368 11.9572 BFGS: 82 10:28:11 -486.258700 12.0959 BFGS: 83 10:28:11 -487.203624 12.3899 BFGS: 84 10:28:11 -488.121606 12.6183 BFGS: 85 10:28:11 -489.039456 12.8747 BFGS: 86 10:28:11 -489.956164 13.1588 BFGS: 87 10:28:11 -490.875797 13.4450 BFGS: 88 10:28:12 -491.819443 13.8511 BFGS: 89 10:28:12 -492.776755 14.2619 BFGS: 90 10:28:12 -493.768349 14.8165 BFGS: 91 10:28:12 -494.786507 15.4430 BFGS: 92 10:28:12 -495.839811 16.2761 BFGS: 93 10:28:12 -496.907395 17.2475 BFGS: 94 10:28:12 -497.902935 18.4519 BFGS: 95 10:28:12 -498.758186 19.3973 BFGS: 96 10:28:12 -499.549909 20.5448 BFGS: 97 10:28:12 -500.260212 20.9370 BFGS: 98 10:28:13 -500.942760 21.8224 BFGS: 99 10:28:13 -501.589317 22.1841 BFGS: 100 10:28:13 -502.217843 22.7283 BFGS: 101 10:28:13 -502.827909 23.1080 BFGS: 102 10:28:13 -503.429506 23.5285 BFGS: 103 10:28:13 -504.025735 23.9067 BFGS: 104 10:28:13 -504.619235 24.2890 BFGS: 105 10:28:13 -505.208465 24.6527 BFGS: 106 10:28:13 -505.803305 25.0409 BFGS: 107 10:28:13 -506.402074 25.4263 BFGS: 108 10:28:13 -507.006592 25.8261 BFGS: 109 10:28:13 -507.617696 26.2223 BFGS: 110 10:28:13 -508.237786 26.6281 BFGS: 111 10:28:14 -508.870489 27.0313 BFGS: 112 10:28:14 -509.515033 27.4248 BFGS: 113 10:28:14 -510.187072 27.8357 BFGS: 114 10:28:14 -510.895241 28.2263 BFGS: 115 10:28:14 -511.660366 28.6412 BFGS: 116 10:28:14 -512.508177 29.1132 BFGS: 117 10:28:14 -513.431789 29.7335 BFGS: 118 10:28:15 -514.439500 30.1802 BFGS: 119 10:28:15 -515.357226 31.4268 BFGS: 120 10:28:15 -516.177040 33.6436 BFGS: 121 10:28:15 -517.637577 35.5018 BFGS: 122 10:28:15 -519.066163 37.2340 BFGS: 123 10:28:15 -520.503485 38.7030 BFGS: 124 10:28:15 -521.967050 39.9825 BFGS: 125 10:28:15 -523.469660 41.0027 BFGS: 126 10:28:15 -525.012758 41.9134 BFGS: 127 10:28:15 -526.595260 42.6748 BFGS: 128 10:28:15 -528.211040 43.3837 BFGS: 129 10:28:15 -529.854885 44.0013 BFGS: 130 10:28:15 -531.521391 44.5773 BFGS: 131 10:28:16 -533.206949 45.0892 BFGS: 132 10:28:16 -534.906042 45.5760 BFGS: 133 10:28:16 -536.613171 45.9984 BFGS: 134 10:28:16 -538.324012 46.4171 BFGS: 135 10:28:16 -540.034637 46.7393 BFGS: 136 10:28:16 -541.736095 47.0695 BFGS: 137 10:28:16 -543.427216 47.3180 BFGS: 138 10:28:16 -545.096577 47.5532 BFGS: 139 10:28:16 -546.737609 47.7078 BFGS: 140 10:28:16 -548.344533 47.8361 BFGS: 141 10:28:16 -549.911554 47.8691 BFGS: 142 10:28:16 -551.437660 47.8700 BFGS: 143 10:28:17 -552.922364 47.7366 BFGS: 144 10:28:17 -554.409164 47.7881 BFGS: 145 10:28:17 -555.836034 47.4025 BFGS: 146 10:28:17 -557.379964 47.7018 BFGS: 147 10:28:17 -558.716532 47.2528 BFGS: 148 10:28:17 -560.149624 47.1637 BFGS: 149 10:28:17 -561.315450 46.8251 BFGS: 150 10:28:17 -562.471203 46.5422 BFGS: 151 10:28:17 -563.494393 46.2008 BFGS: 152 10:28:17 -564.521591 45.8830 BFGS: 153 10:28:17 -565.473487 45.5449 BFGS: 154 10:28:18 -566.441261 45.2293 BFGS: 155 10:28:18 -567.349322 44.9011 BFGS: 156 10:28:18 -568.288096 44.6037 BFGS: 157 10:28:18 -569.155934 44.2905 BFGS: 158 10:28:18 -570.081352 44.0162 BFGS: 159 10:28:18 -570.931640 43.7064 BFGS: 160 10:28:18 -571.839619 43.4480 BFGS: 161 10:28:18 -572.686787 43.1552 BFGS: 162 10:28:18 -573.575025 42.9030 BFGS: 163 10:28:18 -574.421457 42.6303 BFGS: 164 10:28:19 -575.294445 42.3850 BFGS: 165 10:28:19 -576.142435 42.1254 BFGS: 166 10:28:19 -577.002432 41.8935 BFGS: 167 10:28:19 -577.847186 41.6449 BFGS: 168 10:28:19 -578.705099 41.4147 BFGS: 169 10:28:19 -579.549135 41.1775 BFGS: 170 10:28:19 -580.406966 40.9549 BFGS: 171 10:28:20 -581.250417 40.7257 BFGS: 172 10:28:20 -582.110073 40.5057 BFGS: 173 10:28:20 -582.951417 40.2883 BFGS: 174 10:28:20 -583.818407 40.0739 BFGS: 175 10:28:20 -584.668884 39.8512 BFGS: 176 10:28:20 -585.542022 39.6394 BFGS: 177 10:28:20 -586.402435 39.4154 BFGS: 178 10:28:20 -587.285433 39.2030 BFGS: 179 10:28:20 -588.157222 38.9781 BFGS: 180 10:28:20 -589.052197 38.7661 BFGS: 181 10:28:20 -589.936773 38.5358 BFGS: 182 10:28:20 -590.848014 38.3235 BFGS: 183 10:28:20 -591.752142 38.0794 BFGS: 184 10:28:21 -592.685804 37.8548 BFGS: 185 10:28:21 -593.616642 37.6176 BFGS: 186 10:28:21 -594.575867 37.3825 BFGS: 187 10:28:21 -595.530731 37.1333 BFGS: 188 10:28:21 -596.524781 36.8789 BFGS: 189 10:28:21 -597.520473 36.5988 BFGS: 190 10:28:21 -598.566045 36.3177 BFGS: 191 10:28:21 -599.624311 36.0054 BFGS: 192 10:28:22 -600.746681 35.6719 BFGS: 193 10:28:22 -601.906682 35.2971 BFGS: 194 10:28:22 -603.144457 34.8779 BFGS: 195 10:28:22 -604.338249 34.4346 BFGS: 196 10:28:22 -605.508447 33.9949 BFGS: 197 10:28:22 -606.685666 33.5640 BFGS: 198 10:28:22 -607.906749 33.1258 BFGS: 199 10:28:22 -609.155916 32.6409 BFGS: 200 10:28:22 -610.441617 32.1328 BFGS: 201 10:28:22 -611.732832 31.5757 BFGS: 202 10:28:22 -613.049330 31.0062 BFGS: 203 10:28:22 -614.356754 30.3814 BFGS: 204 10:28:22 -615.682451 29.7587 BFGS: 205 10:28:22 -616.990246 29.0896 BFGS: 206 10:28:22 -618.315148 28.4282 BFGS: 207 10:28:22 -619.618281 27.8229 BFGS: 208 10:28:23 -620.937999 28.0016 BFGS: 209 10:28:23 -622.240415 28.1516 BFGS: 210 10:28:23 -623.558991 28.2863 BFGS: 211 10:28:23 -624.865399 28.3826 BFGS: 212 10:28:23 -626.186212 28.4560 BFGS: 213 10:28:23 -627.499166 28.4868 BFGS: 214 10:28:23 -628.818629 28.4839 BFGS: 215 10:28:23 -630.114866 28.4315 BFGS: 216 10:28:23 -631.401198 28.3426 BFGS: 217 10:28:24 -632.675154 28.2012 BFGS: 218 10:28:24 -633.941403 28.0156 BFGS: 219 10:28:24 -635.195081 27.7799 BFGS: 220 10:28:24 -636.440126 27.4988 BFGS: 221 10:28:24 -637.669021 27.1683 BFGS: 222 10:28:24 -638.885001 26.8020 BFGS: 223 10:28:25 -640.080042 26.3930 BFGS: 224 10:28:25 -641.261014 25.9601 BFGS: 225 10:28:25 -642.422413 25.4952 BFGS: 226 10:28:26 -643.572675 25.0188 BFGS: 227 10:28:26 -644.707124 24.5173 BFGS: 228 10:28:26 -645.837339 24.0165 BFGS: 229 10:28:26 -646.956616 23.4926 BFGS: 230 10:28:27 -648.079612 22.9844 BFGS: 231 10:28:27 -649.194831 22.4463 BFGS: 232 10:28:27 -650.316582 21.9271 BFGS: 233 10:28:27 -651.425121 21.3745 BFGS: 234 10:28:28 -652.529923 20.8448 BFGS: 235 10:28:28 -653.599086 20.2841 BFGS: 236 10:28:28 -654.622657 19.7465 BFGS: 237 10:28:28 -655.790310 19.1641 BFGS: 238 10:28:29 -657.057442 18.6739 BFGS: 239 10:28:29 -658.377528 18.1385 BFGS: 240 10:28:29 -659.789698 17.6710 BFGS: 241 10:28:29 -661.294451 17.0963 BFGS: 242 10:28:30 -662.902108 16.5630 BFGS: 243 10:28:30 -664.550781 16.1862 BFGS: 244 10:28:30 -666.297343 17.0168 BFGS: 245 10:28:31 -668.045590 17.8012 BFGS: 246 10:28:31 -669.913399 18.2515 BFGS: 247 10:28:31 -671.665129 18.4886 BFGS: 248 10:28:32 -672.490668 18.3413 BFGS: 249 10:28:32 -673.574671 18.5971 BFGS: 250 10:28:32 -674.906441 18.7888 BFGS: 251 10:28:32 -676.321463 18.9401 BFGS: 252 10:28:33 -677.882512 19.1201 BFGS: 253 10:28:33 -679.559267 19.3068 BFGS: 254 10:28:33 -681.359501 19.5175 BFGS: 255 10:28:34 -683.216865 19.7360 BFGS: 256 10:28:34 -685.085801 19.9541 BFGS: 257 10:28:34 -686.976557 20.1807 BFGS: 258 10:28:35 -688.862832 20.3832 BFGS: 259 10:28:35 -690.762449 20.5984 BFGS: 260 10:28:36 -692.694057 20.8409 BFGS: 261 10:28:36 -694.664101 21.0899 BFGS: 262 10:28:36 -696.695881 21.3713 BFGS: 263 10:28:37 -698.805671 21.6668 BFGS: 264 10:28:37 -701.009298 21.9733 BFGS: 265 10:28:37 -703.323068 22.2918 BFGS: 266 10:28:38 -705.699595 22.6029 BFGS: 267 10:28:38 -708.073984 22.8855 BFGS: 268 10:28:39 -710.402016 23.1178 BFGS: 269 10:28:39 -712.607602 23.2819 BFGS: 270 10:28:39 -714.658774 23.3813 BFGS: 271 10:28:39 -716.390897 23.3579 BFGS: 272 10:28:40 -717.987003 23.3006 BFGS: 273 10:28:40 -719.478731 23.1530 BFGS: 274 10:28:40 -720.897216 23.0077 BFGS: 275 10:28:41 -722.259541 22.7736 BFGS: 276 10:28:41 -723.574689 22.6158 BFGS: 277 10:28:41 -724.859898 22.3365 BFGS: 278 10:28:41 -726.121750 22.2703 BFGS: 279 10:28:42 -727.391045 21.9525 BFGS: 280 10:28:42 -728.642908 22.0788 BFGS: 281 10:28:42 -729.945349 21.7821 BFGS: 282 10:28:42 -731.245666 22.0619 BFGS: 283 10:28:43 -732.644746 21.9934 BFGS: 284 10:28:43 -734.086029 22.4355 BFGS: 285 10:28:43 -735.713187 22.6545 BFGS: 286 10:28:43 -737.408729 23.5139 BFGS: 287 10:28:43 -739.016801 23.7729 BFGS: 288 10:28:43 -740.587556 24.9170 BFGS: 289 10:28:43 -741.808605 24.9494 BFGS: 290 10:28:43 -743.090154 25.4793 BFGS: 291 10:28:44 -744.240263 25.5649 BFGS: 292 10:28:44 -745.380936 25.6638 BFGS: 293 10:28:44 -746.462063 25.6106 BFGS: 294 10:28:44 -747.511287 25.4756 BFGS: 295 10:28:44 -748.514825 25.2519 BFGS: 296 10:28:44 -749.478340 24.9333 BFGS: 297 10:28:44 -750.398324 24.5454 BFGS: 298 10:28:44 -751.275711 24.0503 BFGS: 299 10:28:44 -752.110669 23.5169 BFGS: 300 10:28:44 -752.905439 22.8616 BFGS: 301 10:28:44 -753.655995 22.2122 BFGS: 302 10:28:44 -754.372934 21.4417 BFGS: 303 10:28:44 -755.047516 20.7065 BFGS: 304 10:28:45 -755.695410 19.8950 BFGS: 305 10:28:45 -756.305996 19.1271 BFGS: 306 10:28:45 -756.891894 18.3441 BFGS: 307 10:28:45 -757.447435 17.6164 BFGS: 308 10:28:45 -757.981077 16.9232 BFGS: 309 10:28:45 -758.490141 16.2944 BFGS: 310 10:28:45 -758.978874 15.7221 BFGS: 311 10:28:45 -759.446831 15.2187 BFGS: 312 10:28:45 -759.896729 14.7778 BFGS: 313 10:28:45 -760.329032 14.4019 BFGS: 314 10:28:45 -760.745654 14.0820 BFGS: 315 10:28:45 -761.147233 13.8141 BFGS: 316 10:28:46 -761.535315 13.5924 BFGS: 317 10:28:46 -761.910564 13.4086 BFGS: 318 10:28:46 -762.272896 13.2577 BFGS: 319 10:28:46 -762.622911 13.1291 BFGS: 320 10:28:46 -762.961097 13.0216 BFGS: 321 10:28:46 -763.286609 12.9320 BFGS: 322 10:28:46 -763.600449 12.8482 BFGS: 323 10:28:46 -763.901497 12.7796 BFGS: 324 10:28:46 -764.187425 12.7603 BFGS: 325 10:28:46 -764.455422 12.7742 BFGS: 326 10:28:46 -764.707854 12.7456 BFGS: 327 10:28:46 -764.948295 12.6960 BFGS: 328 10:28:47 -765.178953 12.6352 BFGS: 329 10:28:47 -765.401786 12.5417 BFGS: 330 10:28:47 -765.619880 12.4355 BFGS: 331 10:28:47 -765.835296 12.4051 BFGS: 332 10:28:47 -766.049316 12.3848 BFGS: 333 10:28:47 -766.264270 12.3737 BFGS: 334 10:28:47 -766.481243 12.3757 BFGS: 335 10:28:47 -766.701523 12.3913 BFGS: 336 10:28:47 -766.925578 12.4235 BFGS: 337 10:28:47 -767.154425 12.4746 BFGS: 338 10:28:47 -767.388278 12.5459 BFGS: 339 10:28:47 -767.627383 12.6387 BFGS: 340 10:28:47 -767.871720 12.7543 BFGS: 341 10:28:47 -768.121282 12.8956 BFGS: 342 10:28:48 -768.375590 13.0576 BFGS: 343 10:28:48 -768.633933 13.2441 BFGS: 344 10:28:48 -768.896164 13.4509 BFGS: 345 10:28:48 -769.161466 13.6820 BFGS: 346 10:28:48 -769.429274 13.9337 BFGS: 347 10:28:48 -769.698524 14.2042 BFGS: 348 10:28:48 -769.968595 14.4915 BFGS: 349 10:28:48 -770.238393 14.7936 BFGS: 350 10:28:48 -770.507656 15.1073 BFGS: 351 10:28:48 -770.775984 15.4306 BFGS: 352 10:28:48 -771.043214 15.7601 BFGS: 353 10:28:48 -771.309067 16.0922 BFGS: 354 10:28:48 -771.573622 16.4248 BFGS: 355 10:28:48 -771.837049 16.7540 BFGS: 356 10:28:49 -772.099699 17.0765 BFGS: 357 10:28:49 -772.362406 17.3890 BFGS: 358 10:28:49 -772.625984 17.6885 BFGS: 359 10:28:49 -772.891203 17.9721 BFGS: 360 10:28:49 -773.159220 18.2383 BFGS: 361 10:28:49 -773.430251 18.4823 BFGS: 362 10:28:49 -773.700446 18.7002 BFGS: 363 10:28:49 -773.969892 18.8895 BFGS: 364 10:28:49 -774.239549 19.0506 BFGS: 365 10:28:49 -774.510117 19.1838 BFGS: 366 10:28:49 -774.782183 19.2898 BFGS: 367 10:28:49 -775.056152 19.3692 BFGS: 368 10:28:49 -775.332342 19.4231 BFGS: 369 10:28:50 -775.610953 19.4523 BFGS: 370 10:28:50 -775.892131 19.4579 BFGS: 371 10:28:50 -776.175776 19.4406 BFGS: 372 10:28:50 -776.462502 19.4013 BFGS: 373 10:28:50 -776.751737 19.3421 BFGS: 374 10:28:50 -777.043839 19.2623 BFGS: 375 10:28:50 -777.338190 19.1626 BFGS: 376 10:28:50 -777.635862 19.0448 BFGS: 377 10:28:50 -777.935912 18.9087 BFGS: 378 10:28:50 -778.238679 18.7547 BFGS: 379 10:28:50 -778.543878 18.5834 BFGS: 380 10:28:50 -778.851687 18.3950 BFGS: 381 10:28:51 -779.162123 18.1911 BFGS: 382 10:28:51 -779.474603 17.9688 BFGS: 383 10:28:51 -779.789634 17.7332 BFGS: 384 10:28:51 -780.106659 17.4809 BFGS: 385 10:28:51 -780.426727 17.2122 BFGS: 386 10:28:51 -780.749435 16.9273 BFGS: 387 10:28:51 -781.075146 16.6263 BFGS: 388 10:28:51 -781.403700 16.3090 BFGS: 389 10:28:51 -781.735427 15.9753 BFGS: 390 10:28:51 -782.070011 15.6254 BFGS: 391 10:28:51 -782.407901 15.2614 BFGS: 392 10:28:51 -782.749330 14.8786 BFGS: 393 10:28:51 -783.094426 14.4787 BFGS: 394 10:28:52 -783.443619 14.0588 BFGS: 395 10:28:52 -783.797023 13.6363 BFGS: 396 10:28:52 -784.154771 13.7038 BFGS: 397 10:28:52 -784.517328 13.7616 BFGS: 398 10:28:52 -784.884980 13.8117 BFGS: 399 10:28:52 -785.258733 13.8464 BFGS: 400 10:28:52 -785.638465 13.8678 BFGS: 401 10:28:52 -786.024463 13.8762 BFGS: 402 10:28:52 -786.418129 13.8703 BFGS: 403 10:28:52 -786.820358 13.8435 BFGS: 404 10:28:52 -787.232442 13.7955 BFGS: 405 10:28:52 -787.656510 13.7205 BFGS: 406 10:28:52 -788.094060 13.6167 BFGS: 407 10:28:53 -788.548111 13.4758 BFGS: 408 10:28:53 -789.022500 13.2879 BFGS: 409 10:28:53 -789.523003 13.0392 BFGS: 410 10:28:53 -790.058409 12.7056 BFGS: 411 10:28:53 -790.644850 12.2444 BFGS: 412 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-851.243402 11.0584 BFGS: 722 10:29:17 -851.327355 11.0709 BFGS: 723 10:29:17 -851.411010 11.0820 BFGS: 724 10:29:17 -851.494407 11.0924 BFGS: 725 10:29:17 -851.577575 11.1004 BFGS: 726 10:29:17 -851.660530 11.1075 BFGS: 727 10:29:17 -851.743280 11.1134 BFGS: 728 10:29:17 -851.825877 11.1179 BFGS: 729 10:29:17 -851.908338 11.1211 BFGS: 730 10:29:17 -851.990684 11.1230 BFGS: 731 10:29:17 -852.072926 11.1237 BFGS: 732 10:29:17 -852.155079 11.1231 BFGS: 733 10:29:17 -852.237150 11.1212 BFGS: 734 10:29:17 -852.319146 11.1181 BFGS: 735 10:29:17 -852.401072 11.1139 BFGS: 736 10:29:18 -852.482931 11.1084 BFGS: 737 10:29:18 -852.564736 11.1013 BFGS: 738 10:29:18 -852.646500 11.0933 BFGS: 739 10:29:18 -852.728178 11.0842 BFGS: 740 10:29:18 -852.809779 11.0741 BFGS: 741 10:29:18 -852.891348 11.0628 BFGS: 742 10:29:18 -852.972808 11.0506 BFGS: 743 10:29:18 -853.054115 11.0374 BFGS: 744 10:29:18 -853.135326 11.0231 BFGS: 745 10:29:18 -853.216422 11.0079 BFGS: 746 10:29:18 -853.297401 10.9918 BFGS: 747 10:29:18 -853.378258 10.9747 BFGS: 748 10:29:18 -853.459027 10.9566 BFGS: 749 10:29:18 -853.539586 10.9378 BFGS: 750 10:29:18 -853.620356 10.9197 BFGS: 751 10:29:18 -853.700416 10.9003 BFGS: 752 10:29:19 -853.780376 10.8796 BFGS: 753 10:29:19 -853.859903 10.8580 BFGS: 754 10:29:19 -853.939246 10.8356 BFGS: 755 10:29:19 -854.018344 10.8124 BFGS: 756 10:29:19 -854.097216 10.7886 BFGS: 757 10:29:19 -854.175830 10.7641 BFGS: 758 10:29:19 -854.254188 10.7391 BFGS: 759 10:29:19 -854.332278 10.7134 BFGS: 760 10:29:19 -854.410162 10.6871 BFGS: 761 10:29:19 -854.487766 10.6625 BFGS: 762 10:29:19 -854.565130 10.6359 BFGS: 763 10:29:19 -854.642003 10.6084 BFGS: 764 10:29:19 -854.718580 10.5806 BFGS: 765 10:29:19 -854.794840 10.5524 BFGS: 766 10:29:19 -854.870811 10.5240 BFGS: 767 10:29:20 -854.946514 10.4956 BFGS: 768 10:29:20 -855.021971 10.4678 BFGS: 769 10:29:20 -855.097441 10.4379 BFGS: 770 10:29:20 -855.172624 10.4071 BFGS: 771 10:29:20 -855.247337 10.3763 BFGS: 772 10:29:20 -855.321685 10.3459 BFGS: 773 10:29:20 -855.395645 10.3152 BFGS: 774 10:29:20 -855.469366 10.2845 BFGS: 775 10:29:20 -855.542829 10.2535 BFGS: 776 10:29:20 -855.616030 10.2222 BFGS: 777 10:29:20 -855.689019 10.1909 BFGS: 778 10:29:20 -855.762144 10.1597 BFGS: 779 10:29:20 -855.834875 10.1283 BFGS: 780 10:29:20 -855.907373 10.0968 BFGS: 781 10:29:21 -855.979645 10.0653 BFGS: 782 10:29:21 -856.051727 10.0358 BFGS: 783 10:29:21 -856.123746 10.0045 BFGS: 784 10:29:21 -856.195560 9.9732 BFGS: 785 10:29:21 -856.267275 9.9421 BFGS: 786 10:29:21 -856.338896 9.9111 BFGS: 787 10:29:21 -856.410475 9.8804 BFGS: 788 10:29:21 -856.482041 9.8488 BFGS: 789 10:29:21 -856.553682 9.8195 BFGS: 790 10:29:21 -856.625199 9.7894 BFGS: 791 10:29:21 -856.696857 9.7597 BFGS: 792 10:29:21 -856.768651 9.7302 BFGS: 793 10:29:21 -856.840643 9.7011 BFGS: 794 10:29:21 -856.912863 9.6724 BFGS: 795 10:29:21 -856.985363 9.6441 BFGS: 796 10:29:22 -857.058180 9.6163 BFGS: 797 10:29:22 -857.131410 9.5905 BFGS: 798 10:29:22 -857.204869 9.5635 BFGS: 799 10:29:22 -857.278593 9.5370 BFGS: 800 10:29:22 -857.352794 9.5108 BFGS: 801 10:29:22 -857.427617 9.4856 BFGS: 802 10:29:22 -857.502860 9.4607 BFGS: 803 10:29:22 -857.578687 9.4378 BFGS: 804 10:29:22 -857.655078 9.4143 BFGS: 805 10:29:22 -857.732223 9.3917 BFGS: 806 10:29:22 -857.809963 9.3696 BFGS: 807 10:29:22 -857.888454 9.3479 BFGS: 808 10:29:22 -857.967814 9.3274 BFGS: 809 10:29:22 -858.048234 9.3082 BFGS: 810 10:29:22 -858.129422 9.2884 BFGS: 811 10:29:22 -858.211564 9.2704 BFGS: 812 10:29:23 -858.294664 9.2530 BFGS: 813 10:29:23 -858.378552 9.2376 BFGS: 814 10:29:23 -858.463431 9.2222 BFGS: 815 10:29:23 -858.549388 9.2085 BFGS: 816 10:29:23 -858.636402 9.1954 BFGS: 817 10:29:23 -858.724520 9.1836 BFGS: 818 10:29:23 -858.814239 9.1715 BFGS: 819 10:29:23 -858.904638 9.2105 BFGS: 820 10:29:23 -858.995967 9.3289 BFGS: 821 10:29:23 -859.088373 9.4505 BFGS: 822 10:29:23 -859.181982 9.5755 BFGS: 823 10:29:23 -859.276666 9.7020 BFGS: 824 10:29:23 -859.372529 9.8302 BFGS: 825 10:29:23 -859.469630 9.9594 BFGS: 826 10:29:24 -859.567940 10.0901 BFGS: 827 10:29:24 -859.667492 10.2218 BFGS: 828 10:29:24 -859.768314 10.3602 BFGS: 829 10:29:24 -859.870454 10.4862 BFGS: 830 10:29:24 -859.973566 10.6223 BFGS: 831 10:29:24 -860.078017 10.7567 BFGS: 832 10:29:24 -860.183719 10.8919 BFGS: 833 10:29:24 -860.290938 11.0264 BFGS: 834 10:29:24 -860.399182 11.1626 BFGS: 835 10:29:24 -860.508549 11.2991 BFGS: 836 10:29:24 -860.619335 11.4338 BFGS: 837 10:29:24 -860.731325 11.5699 BFGS: 838 10:29:24 -860.844770 11.7045 BFGS: 839 10:29:24 -860.959531 11.8370 BFGS: 840 10:29:24 -861.075672 11.9703 BFGS: 841 10:29:25 -861.193175 12.1028 BFGS: 842 10:29:25 -861.312218 12.2336 BFGS: 843 10:29:25 -861.432758 12.3601 BFGS: 844 10:29:25 -861.554529 12.4875 BFGS: 845 10:29:25 -861.677604 12.6136 BFGS: 846 10:29:25 -861.802489 12.7360 BFGS: 847 10:29:25 -861.928823 12.8570 BFGS: 848 10:29:25 -862.056848 12.9744 BFGS: 849 10:29:25 -862.186492 13.0902 BFGS: 850 10:29:25 -862.318001 13.1989 BFGS: 851 10:29:25 -862.450762 13.3091 BFGS: 852 10:29:25 -862.585140 13.4142 BFGS: 853 10:29:25 -862.721409 13.5149 BFGS: 854 10:29:25 -862.859456 13.6120 BFGS: 855 10:29:25 -862.999467 13.7052 BFGS: 856 10:29:25 -863.141011 13.7930 BFGS: 857 10:29:26 -863.284526 13.8769 BFGS: 858 10:29:26 -863.429971 13.9547 BFGS: 859 10:29:26 -863.577510 14.0285 BFGS: 860 10:29:26 -863.727081 14.0962 BFGS: 861 10:29:26 -863.878661 14.1591 BFGS: 862 10:29:26 -864.032264 14.2139 BFGS: 863 10:29:26 -864.188156 14.2640 BFGS: 864 10:29:26 -864.345771 14.3057 BFGS: 865 10:29:26 -864.505453 14.3494 BFGS: 866 10:29:26 -864.667299 14.3761 BFGS: 867 10:29:26 -864.830953 14.4065 BFGS: 868 10:29:26 -864.997217 14.4186 BFGS: 869 10:29:26 -865.164983 14.4321 BFGS: 870 10:29:26 -865.335888 14.4302 BFGS: 871 10:29:26 -865.508715 14.4304 BFGS: 872 10:29:26 -865.684145 14.4127 BFGS: 873 10:29:27 -865.861829 14.3927 BFGS: 874 10:29:27 -866.042154 14.3579 BFGS: 875 10:29:27 -866.224875 14.3139 BFGS: 876 10:29:27 -866.409921 14.2617 BFGS: 877 10:29:27 -866.598133 14.2001 BFGS: 878 10:29:27 -866.789264 14.1261 BFGS: 879 10:29:27 -866.983730 14.0409 BFGS: 880 10:29:27 -867.181740 13.9426 BFGS: 881 10:29:27 -867.383344 13.8308 BFGS: 882 10:29:27 -867.589008 13.7040 BFGS: 883 10:29:27 -867.798819 13.5630 BFGS: 884 10:29:27 -868.012715 13.4080 BFGS: 885 10:29:27 -868.231142 13.2297 BFGS: 886 10:29:27 -868.454437 13.0378 BFGS: 887 10:29:27 -868.682770 12.8241 BFGS: 888 10:29:27 -868.917778 12.5891 BFGS: 889 10:29:27 -869.159412 12.3267 BFGS: 890 10:29:28 -869.407838 12.0375 BFGS: 891 10:29:28 -869.665095 11.7150 BFGS: 892 10:29:28 -869.930285 11.3589 BFGS: 893 10:29:28 -870.206018 10.9572 BFGS: 894 10:29:28 -870.493164 10.5077 BFGS: 895 10:29:28 -870.793858 9.9919 BFGS: 896 10:29:28 -871.108967 9.4126 BFGS: 897 10:29:28 -871.442021 8.7258 BFGS: 898 10:29:28 -871.794947 7.9163 BFGS: 899 10:29:28 -872.169702 7.6338 BFGS: 900 10:29:28 -872.561468 7.4716 BFGS: 901 10:29:28 -872.933656 7.1253 BFGS: 902 10:29:28 -873.183946 6.8000 BFGS: 903 10:29:28 -873.368564 6.4030 BFGS: 904 10:29:28 -873.503576 6.1252 BFGS: 905 10:29:28 -873.630592 5.8172 BFGS: 906 10:29:28 -873.743620 5.5572 BFGS: 907 10:29:29 -873.849123 5.2963 BFGS: 908 10:29:29 -873.946909 5.0548 BFGS: 909 10:29:29 -874.038323 4.8254 BFGS: 910 10:29:29 -874.123656 4.6095 BFGS: 911 10:29:29 -874.203623 4.3880 BFGS: 912 10:29:29 -874.277931 4.1782 BFGS: 913 10:29:29 -874.346864 3.9667 BFGS: 914 10:29:29 -874.410475 3.7617 BFGS: 915 10:29:29 -874.469014 3.5608 BFGS: 916 10:29:29 -874.522472 3.3565 BFGS: 917 10:29:29 -874.571018 3.1553 BFGS: 918 10:29:29 -874.614768 2.9537 BFGS: 919 10:29:29 -874.653936 2.7532 BFGS: 920 10:29:29 -874.688712 2.5543 BFGS: 921 10:29:29 -874.719410 2.5053 BFGS: 922 10:29:29 -874.746308 2.4942 BFGS: 923 10:29:29 -874.769691 2.4702 BFGS: 924 10:29:30 -874.789951 2.4468 BFGS: 925 10:29:30 -874.807542 2.4224 BFGS: 926 10:29:30 -874.822848 2.5357 BFGS: 927 10:29:30 -874.836509 2.6622 BFGS: 928 10:29:30 -874.849362 2.8000 BFGS: 929 10:29:30 -874.861806 2.9306 BFGS: 930 10:29:30 -874.877666 3.0491 BFGS: 931 10:29:30 -874.904453 3.1568 BFGS: 932 10:29:30 -874.936845 3.1637 BFGS: 933 10:29:30 -874.961055 3.1317 BFGS: 934 10:29:30 -874.983653 3.1076 BFGS: 935 10:29:30 -875.005277 3.0494 BFGS: 936 10:29:30 -875.026056 2.9824 BFGS: 937 10:29:30 -875.045552 2.9564 BFGS: 938 10:29:30 -875.063534 2.9536 BFGS: 939 10:29:31 -875.079492 2.9678 BFGS: 940 10:29:31 -875.093565 3.0031 BFGS: 941 10:29:31 -875.106210 3.0592 BFGS: 942 10:29:31 -875.118240 3.1452 BFGS: 943 10:29:31 -875.131802 3.2172 BFGS: 944 10:29:31 -875.151892 3.3071 BFGS: 945 10:29:31 -875.176403 3.3809 BFGS: 946 10:29:31 -875.193552 3.4603 BFGS: 947 10:29:31 -875.201690 3.4692 BFGS: 948 10:29:31 -875.205484 3.4454 BFGS: 949 10:29:31 -875.207992 3.4259 BFGS: 950 10:29:31 -875.209803 3.4260 BFGS: 951 10:29:31 -875.210913 3.4439 BFGS: 952 10:29:31 -875.211638 3.4637 BFGS: 953 10:29:31 -875.212084 3.4743 BFGS: 954 10:29:31 -875.212353 3.4742 BFGS: 955 10:29:31 -875.212496 3.4671 BFGS: 956 10:29:32 -875.212571 3.4568 BFGS: 957 10:29:32 -875.212610 3.4469 BFGS: 958 10:29:32 -875.212636 3.4355 BFGS: 959 10:29:32 -875.212651 3.4278 BFGS: 960 10:29:32 -875.212662 3.4206 BFGS: 961 10:29:32 -875.212666 3.4185 BFGS: 962 10:29:32 -875.212668 3.4170 BFGS: 963 10:29:32 -875.212669 3.4171 BFGS: 964 10:29:32 -875.212670 3.4171 BFGS: 965 10:29:32 -875.212671 3.4168 BFGS: 966 10:29:32 -875.212674 3.4158 BFGS: 967 10:29:32 -875.212681 3.4139 BFGS: 968 10:29:32 -875.212698 3.4100 BFGS: 969 10:29:32 -875.212740 3.4030 BFGS: 970 10:29:32 -875.212849 3.3906 BFGS: 971 10:29:32 -875.213126 3.3693 BFGS: 972 10:29:33 -875.213841 3.3330 BFGS: 973 10:29:33 -875.215679 3.2728 BFGS: 974 10:29:33 -875.220395 3.1763 BFGS: 975 10:29:33 -875.232470 3.0347 BFGS: 976 10:29:33 -875.262139 2.8547 BFGS: 977 10:29:33 -875.332565 2.7415 BFGS: 978 10:29:33 -875.479446 2.8641 BFGS: 979 10:29:33 -875.681999 3.0582 BFGS: 980 10:29:33 -875.846961 2.9355 BFGS: 981 10:29:33 -875.995095 2.5059 BFGS: 982 10:29:33 -876.104068 1.8312 BFGS: 983 10:29:33 -876.170908 0.8485 BFGS: 984 10:29:33 -876.182528 0.2208 BFGS: 985 10:29:33 -876.183642 0.0911 BFGS: 986 10:29:33 -876.183974 0.0292 BFGS: 987 10:29:33 -876.184003 0.0133 BFGS: 988 10:29:34 -876.184009 0.0020 BFGS: 989 10:29:34 -876.184009 0.0006 BFGS: 990 10:29:34 -876.184009 0.0002 BFGS: 991 10:29:34 -876.184009 0.0000 BFGS: 992 10:29:34 -876.184009 0.0000 BFGS: 993 10:29:34 -876.184009 0.0000 BFGS: 994 10:29:34 -876.184009 0.0000 BFGS: 995 10:29:34 -876.184009 0.0000 BFGS: 996 10:29:34 -876.184009 0.0000 BFGS: 997 10:29:34 -876.184009 0.0000 BFGS: 998 10:29:34 -876.184009 0.0000 Minimization converged after 998 steps. Maximum force component: 3.4916528621870527e-09 eV/Angstrom Maximum stress component: 1.992992955082569e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.95053483e-01 9.18084752e-01 7.13865453e-01] [7.04946517e-01 9.18084752e-01 7.86134547e-01] [7.95053483e-01 4.18084752e-01 7.13865453e-01] [2.04946517e-01 4.18084752e-01 7.86134547e-01] [7.04946517e-01 8.19152478e-02 2.86134547e-01] [2.95053483e-01 8.19152478e-02 2.13865453e-01] [2.04946517e-01 5.81915248e-01 2.86134547e-01] [7.95053483e-01 5.81915248e-01 2.13865453e-01] [1.00000000e+00 3.58709951e-01 2.50000000e-01] [5.00000000e-01 8.58709951e-01 2.50000000e-01] [0.00000000e+00 6.41290049e-01 7.50000000e-01] [5.00000000e-01 1.41290049e-01 7.50000000e-01] [3.53652760e-01 6.98517199e-01 1.14256680e-01] [6.46347240e-01 6.98517199e-01 3.85743320e-01] [8.53652760e-01 1.98517199e-01 1.14256680e-01] [1.46347240e-01 1.98517199e-01 3.85743320e-01] [6.46347240e-01 3.01482801e-01 8.85743320e-01] [3.53652760e-01 3.01482801e-01 6.14256680e-01] [1.46347240e-01 8.01482801e-01 8.85743320e-01] [8.53652760e-01 8.01482801e-01 6.14256680e-01] [5.30039427e-01 1.17152164e-01 4.34047020e-01] [4.69960573e-01 1.17152164e-01 6.59529804e-02] [3.00394273e-02 6.17152164e-01 4.34047020e-01] [9.69960573e-01 6.17152164e-01 6.59529804e-02] [4.69960573e-01 8.82847836e-01 5.65952980e-01] [5.30039427e-01 8.82847836e-01 9.34047020e-01] [9.69960573e-01 3.82847836e-01 5.65952980e-01] [3.00394273e-02 3.82847836e-01 9.34047020e-01] [1.00000000e+00 2.46428640e-48 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[7.457761256136073, 1.532682469248439e-16, 3.831531448083504], [-6.646480202880627e-17, 4.2604514936871904, 1.2559640741795146e-16], [-3.4252497555623846, 3.749783192138898e-17, 2.4745144703665947]]) forces = [[ 5.89905012e-10 2.43613920e-09 -9.05399360e-10] [-5.89905012e-10 2.43613920e-09 9.05399360e-10] [ 5.89905012e-10 2.43613920e-09 -9.05399360e-10] [-5.89905012e-10 2.43613920e-09 9.05399360e-10] [-5.89905012e-10 -2.43613920e-09 9.05399360e-10] [ 5.89905012e-10 -2.43613920e-09 -9.05399360e-10] [-5.89905012e-10 -2.43613920e-09 9.05399360e-10] [ 5.89905012e-10 -2.43613920e-09 -9.05399360e-10] [ 5.44712260e-26 -3.49165286e-09 -1.02932531e-25] [ 5.44726968e-26 -3.49165286e-09 -1.02931775e-25] [-5.44290187e-26 3.49165286e-09 1.02927494e-25] [-5.44044607e-26 3.49165286e-09 1.02913388e-25] [-7.56086527e-10 6.12570274e-10 -1.46011878e-09] [ 7.56086527e-10 6.12570274e-10 1.46011878e-09] [-7.56086527e-10 6.12570274e-10 -1.46011878e-09] [ 7.56086527e-10 6.12570274e-10 1.46011878e-09] [ 7.56086527e-10 -6.12570274e-10 1.46011878e-09] [-7.56086527e-10 -6.12570274e-10 -1.46011878e-09] [ 7.56086527e-10 -6.12570274e-10 1.46011878e-09] [-7.56086527e-10 -6.12570274e-10 -1.46011878e-09] [-1.79848510e-10 3.39632619e-09 2.00356199e-09] [ 1.79848510e-10 3.39632619e-09 -2.00356199e-09] [-1.79848510e-10 3.39632619e-09 2.00356199e-09] [ 1.79848510e-10 3.39632619e-09 -2.00356199e-09] [ 1.79848510e-10 -3.39632619e-09 -2.00356199e-09] [-1.79848510e-10 -3.39632619e-09 2.00356199e-09] [ 1.79848510e-10 -3.39632619e-09 -2.00356199e-09] [-1.79848510e-10 -3.39632619e-09 2.00356199e-09] [ 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]] stress = [-1.62220603e-10 1.88363565e-10 -1.99299296e-10 -3.43302162e-27 -1.16476423e-10 -3.94099645e-27] energy per atom = -27.380750274331863 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B5C_mC32_15_f_e2f_c, while relaxed is A2B5C_mC32_15_f_e2f_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.