element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_211_hi_i Parameter names: ['a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7706', '0.63443966', '0.16308402', '0.62664231'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0.63443966 0.63443966] [0.25 0.16308402 0.33691598] [0.25 0.62664231 0.87335769]] spacegroup = 211 cell = [[10.7706, 0, 0], [0, 10.7706, 0], [0, 0, 10.7706]] ========================================= Step Time Energy fmax BFGS: 0 20:50:53 -457.929795 28.5012 BFGS: 1 20:50:53 -486.534812 14.8575 BFGS: 2 20:50:53 -500.790426 6.1328 BFGS: 3 20:50:53 -504.498279 2.7365 BFGS: 4 20:50:53 -506.397014 2.7306 BFGS: 5 20:50:53 -508.082725 2.7512 BFGS: 6 20:50:53 -509.831631 2.7967 BFGS: 7 20:50:53 -511.632507 3.1878 BFGS: 8 20:50:53 -513.452471 4.2772 BFGS: 9 20:50:53 -515.266619 5.3125 BFGS: 10 20:50:53 -517.058842 6.2883 BFGS: 11 20:50:53 -518.817993 7.1999 BFGS: 12 20:50:54 -520.537552 8.0443 BFGS: 13 20:50:54 -522.214833 8.8203 BFGS: 14 20:50:54 -523.850016 9.5280 BFGS: 15 20:50:54 -525.445236 10.1683 BFGS: 16 20:50:54 -527.003830 10.7427 BFGS: 17 20:50:54 -528.529779 11.2532 BFGS: 18 20:50:54 -530.027342 11.7018 BFGS: 19 20:50:54 -531.500849 12.0906 BFGS: 20 20:50:54 -532.954610 12.4219 BFGS: 21 20:50:54 -534.397390 12.6978 BFGS: 22 20:50:54 -535.833342 12.9208 BFGS: 23 20:50:54 -537.261270 13.0945 BFGS: 24 20:50:54 -538.686235 13.2232 BFGS: 25 20:50:54 -540.112815 13.3173 BFGS: 26 20:50:54 -541.554541 13.3693 BFGS: 27 20:50:54 -543.027774 13.3717 BFGS: 28 20:50:54 -544.551533 13.3095 BFGS: 29 20:50:54 -546.146326 13.1869 BFGS: 30 20:50:54 -547.836419 12.9885 BFGS: 31 20:50:54 -549.647155 12.7121 BFGS: 32 20:50:54 -551.604691 12.3385 BFGS: 33 20:50:54 -553.735269 11.8772 BFGS: 34 20:50:54 -556.055988 11.3265 BFGS: 35 20:50:54 -558.584688 10.6907 BFGS: 36 20:50:54 -561.336026 9.9767 BFGS: 37 20:50:54 -564.322161 9.1927 BFGS: 38 20:50:55 -567.553780 8.3480 BFGS: 39 20:50:55 -571.041150 7.4513 BFGS: 40 20:50:55 -574.794917 6.5108 BFGS: 41 20:50:55 -578.826519 5.7447 BFGS: 42 20:50:55 -583.148166 5.9945 BFGS: 43 20:50:55 -587.772452 6.2479 BFGS: 44 20:50:55 -592.710679 6.4991 BFGS: 45 20:50:55 -597.974133 6.7486 BFGS: 46 20:50:55 -603.570896 6.9946 BFGS: 47 20:50:55 -609.510168 7.2418 BFGS: 48 20:50:55 -615.802127 7.4752 BFGS: 49 20:50:55 -622.420034 7.6950 BFGS: 50 20:50:55 -629.350736 7.8965 BFGS: 51 20:50:55 -636.573998 8.0736 BFGS: 52 20:50:55 -644.064624 8.2187 BFGS: 53 20:50:55 -651.797746 8.3225 BFGS: 54 20:50:55 -659.760048 8.3731 BFGS: 55 20:50:55 -667.977562 8.3520 BFGS: 56 20:50:55 -676.586137 8.2434 BFGS: 57 20:50:55 -685.915646 8.0073 BFGS: 58 20:50:55 -696.385722 7.7211 BFGS: 59 20:50:55 -706.691561 7.9946 BFGS: 60 20:50:55 -716.376763 5.9523 BFGS: 61 20:50:55 -719.577880 7.3372 BFGS: 62 20:50:55 -720.466304 7.2417 BFGS: 63 20:50:56 -721.266525 7.3163 BFGS: 64 20:50:56 -722.046841 7.2554 BFGS: 65 20:50:56 -722.873553 7.1996 BFGS: 66 20:50:56 -723.762845 7.0886 BFGS: 67 20:50:56 -724.722219 6.8862 BFGS: 68 20:50:56 -725.747087 6.5893 BFGS: 69 20:50:56 -726.832660 6.1939 BFGS: 70 20:50:56 -727.967889 5.6833 BFGS: 71 20:50:56 -729.137454 5.0396 BFGS: 72 20:50:56 -730.307982 5.1653 BFGS: 73 20:50:56 -731.432231 5.4207 BFGS: 74 20:50:56 -732.469565 5.7321 BFGS: 75 20:50:56 -733.426012 6.0917 BFGS: 76 20:50:56 -734.315168 6.4640 BFGS: 77 20:50:56 -735.118149 6.8241 BFGS: 78 20:50:56 -735.850436 7.1681 BFGS: 79 20:50:56 -736.514036 7.4879 BFGS: 80 20:50:56 -737.118866 7.7876 BFGS: 81 20:50:56 -737.669779 8.0633 BFGS: 82 20:50:56 -738.174935 8.3121 BFGS: 83 20:50:56 -738.640193 8.5394 BFGS: 84 20:50:56 -739.070492 8.7480 BFGS: 85 20:50:56 -739.470942 8.9418 BFGS: 86 20:50:57 -739.845036 9.1182 BFGS: 87 20:50:57 -740.198508 9.2816 BFGS: 88 20:50:57 -740.535280 9.4331 BFGS: 89 20:50:57 -740.859106 9.5742 BFGS: 90 20:50:57 -741.173135 9.7064 BFGS: 91 20:50:57 -741.479983 9.8308 BFGS: 92 20:50:57 -741.781663 9.9486 BFGS: 93 20:50:57 -742.079649 10.0609 BFGS: 94 20:50:57 -742.375021 10.1690 BFGS: 95 20:50:57 -742.666400 10.2727 BFGS: 96 20:50:57 -742.959818 10.3717 BFGS: 97 20:50:57 -743.261537 10.4662 BFGS: 98 20:50:57 -743.577390 10.5622 BFGS: 99 20:50:57 -743.913376 10.6516 BFGS: 100 20:50:57 -744.274275 10.7336 BFGS: 101 20:50:57 -744.662629 10.8121 BFGS: 102 20:50:57 -745.081448 10.8870 BFGS: 103 20:50:57 -745.533215 10.9585 BFGS: 104 20:50:57 -746.019829 11.0270 BFGS: 105 20:50:57 -746.542711 11.0926 BFGS: 106 20:50:57 -747.102852 11.1556 BFGS: 107 20:50:57 -747.700878 11.2163 BFGS: 108 20:50:57 -748.338658 11.2861 BFGS: 109 20:50:58 -749.017506 11.3471 BFGS: 110 20:50:58 -749.737380 11.4018 BFGS: 111 20:50:58 -750.494853 11.4542 BFGS: 112 20:50:58 -751.289501 11.5054 BFGS: 113 20:50:58 -752.120709 11.5552 BFGS: 114 20:50:58 -752.987803 11.6038 BFGS: 115 20:50:58 -753.890039 11.6514 BFGS: 116 20:50:58 -754.826626 11.6978 BFGS: 117 20:50:58 -755.796740 11.7434 BFGS: 118 20:50:58 -756.799534 11.7880 BFGS: 119 20:50:58 -757.834735 11.8376 BFGS: 120 20:50:58 -758.901441 11.8799 BFGS: 121 20:50:58 -759.999470 11.9314 BFGS: 122 20:50:58 -761.128585 11.9731 BFGS: 123 20:50:58 -762.286009 12.0139 BFGS: 124 20:50:58 -763.470908 12.0542 BFGS: 125 20:50:58 -764.682456 12.0938 BFGS: 126 20:50:58 -765.919843 12.1329 BFGS: 127 20:50:58 -767.182277 12.1714 BFGS: 128 20:50:58 -768.468984 12.2094 BFGS: 129 20:50:58 -769.779210 12.2468 BFGS: 130 20:50:58 -771.112217 12.2837 BFGS: 131 20:50:58 -772.467290 12.3201 BFGS: 132 20:50:59 -773.843729 12.3560 BFGS: 133 20:50:59 -775.240857 12.3914 BFGS: 134 20:50:59 -776.658011 12.4264 BFGS: 135 20:50:59 -778.094550 12.4608 BFGS: 136 20:50:59 -779.549847 12.4948 BFGS: 137 20:50:59 -781.023295 12.5283 BFGS: 138 20:50:59 -782.514303 12.5614 BFGS: 139 20:50:59 -784.022293 12.5940 BFGS: 140 20:50:59 -785.546706 12.6262 BFGS: 141 20:50:59 -787.086995 12.6579 BFGS: 142 20:50:59 -788.642628 12.6892 BFGS: 143 20:50:59 -790.213086 12.7200 BFGS: 144 20:50:59 -791.797862 12.7503 BFGS: 145 20:50:59 -793.396462 12.7803 BFGS: 146 20:50:59 -795.008402 12.8097 BFGS: 147 20:50:59 -796.633209 12.8387 BFGS: 148 20:50:59 -798.270420 12.8673 BFGS: 149 20:50:59 -799.919580 12.8954 BFGS: 150 20:50:59 -801.580245 12.9231 BFGS: 151 20:50:59 -803.251975 12.9503 BFGS: 152 20:50:59 -804.934339 12.9771 BFGS: 153 20:50:59 -806.626911 13.0034 BFGS: 154 20:50:59 -808.329272 13.0292 BFGS: 155 20:51:00 -810.041006 13.0545 BFGS: 156 20:51:00 -811.761700 13.0794 BFGS: 157 20:51:00 -813.490946 13.1038 BFGS: 158 20:51:00 -815.228382 13.1352 BFGS: 159 20:51:00 -816.974482 13.1574 BFGS: 160 20:51:00 -818.728024 13.1801 BFGS: 161 20:51:00 -820.488529 13.2023 BFGS: 162 20:51:00 -822.255579 13.2240 BFGS: 163 20:51:00 -824.028754 13.2453 BFGS: 164 20:51:00 -825.808112 13.2698 BFGS: 165 20:51:00 -827.593074 13.2911 BFGS: 166 20:51:00 -829.382794 13.3109 BFGS: 167 20:51:00 -831.176911 13.3300 BFGS: 168 20:51:00 -832.974970 13.3485 BFGS: 169 20:51:00 -834.776496 13.3665 BFGS: 170 20:51:00 -836.581001 13.3839 BFGS: 171 20:51:00 -838.387978 13.4006 BFGS: 172 20:51:00 -840.196894 13.4167 BFGS: 173 20:51:00 -842.007197 13.4322 BFGS: 174 20:51:00 -843.818302 13.4469 BFGS: 175 20:51:00 -845.630277 13.4669 BFGS: 176 20:51:00 -847.442333 13.4801 BFGS: 177 20:51:01 -849.253348 13.4925 BFGS: 178 20:51:01 -851.062650 13.5040 BFGS: 179 20:51:01 -852.869537 13.5145 BFGS: 180 20:51:01 -854.673254 13.5240 BFGS: 181 20:51:01 -856.472992 13.5325 BFGS: 182 20:51:01 -858.267876 13.5399 BFGS: 183 20:51:01 -860.056959 13.5462 BFGS: 184 20:51:01 -861.839214 13.5512 BFGS: 185 20:51:01 -863.613520 13.5549 BFGS: 186 20:51:01 -865.378654 13.5572 BFGS: 187 20:51:01 -867.133278 13.5579 BFGS: 188 20:51:01 -868.875922 13.5571 BFGS: 189 20:51:01 -870.604968 13.5546 BFGS: 190 20:51:01 -872.318634 13.5501 BFGS: 191 20:51:01 -874.014950 13.5437 BFGS: 192 20:51:01 -875.691744 13.5351 BFGS: 193 20:51:01 -877.346614 13.5241 BFGS: 194 20:51:01 -878.976911 13.5105 BFGS: 195 20:51:01 -880.579725 13.4940 BFGS: 196 20:51:01 -882.151875 13.4744 BFGS: 197 20:51:01 -883.689919 13.4514 BFGS: 198 20:51:02 -885.190589 13.4307 BFGS: 199 20:51:02 -886.650140 13.3997 BFGS: 200 20:51:02 -888.064282 13.3643 BFGS: 201 20:51:02 -889.429488 13.3239 BFGS: 202 20:51:02 -890.742911 13.2781 BFGS: 203 20:51:02 -892.002942 13.2267 BFGS: 204 20:51:02 -893.209877 13.1694 BFGS: 205 20:51:02 -894.366523 13.1062 BFGS: 206 20:51:02 -895.478370 13.0375 BFGS: 207 20:51:02 -896.553657 12.9686 BFGS: 208 20:51:02 -897.598427 12.8911 BFGS: 209 20:51:02 -898.622110 12.8185 BFGS: 210 20:51:02 -899.627835 12.9641 BFGS: 211 20:51:02 -900.621935 13.5890 BFGS: 212 20:51:02 -901.607159 14.2243 BFGS: 213 20:51:02 -902.585816 14.8694 BFGS: 214 20:51:02 -903.560133 15.5236 BFGS: 215 20:51:02 -904.532399 16.1857 BFGS: 216 20:51:02 -905.505030 16.8543 BFGS: 217 20:51:02 -906.480561 17.5274 BFGS: 218 20:51:02 -907.461911 18.2000 BFGS: 219 20:51:03 -908.450256 18.8753 BFGS: 220 20:51:03 -909.449368 19.5467 BFGS: 221 20:51:03 -910.462706 20.2113 BFGS: 222 20:51:03 -911.486303 20.8678 BFGS: 223 20:51:03 -912.526532 21.5110 BFGS: 224 20:51:03 -913.583713 22.1379 BFGS: 225 20:51:03 -914.657434 22.7465 BFGS: 226 20:51:03 -915.747161 23.3291 BFGS: 227 20:51:03 -916.846490 23.8995 BFGS: 228 20:51:03 -917.957664 24.4466 BFGS: 229 20:51:03 -919.077652 24.9729 BFGS: 230 20:51:03 -920.203540 25.4786 BFGS: 231 20:51:03 -921.332727 25.9600 BFGS: 232 20:51:03 -922.458777 26.4323 BFGS: 233 20:51:03 -923.583704 26.8872 BFGS: 234 20:51:03 -924.705322 27.3280 BFGS: 235 20:51:03 -925.822066 27.7557 BFGS: 236 20:51:03 -926.932708 28.1720 BFGS: 237 20:51:03 -928.036419 28.5783 BFGS: 238 20:51:03 -929.132660 28.9756 BFGS: 239 20:51:04 -930.221139 29.3650 BFGS: 240 20:51:04 -931.301745 29.7471 BFGS: 241 20:51:04 -932.374496 30.1226 BFGS: 242 20:51:04 -933.440661 30.4834 BFGS: 243 20:51:04 -934.492149 30.8527 BFGS: 244 20:51:04 -935.537538 31.2152 BFGS: 245 20:51:04 -936.576691 31.5719 BFGS: 246 20:51:04 -937.609802 31.9281 BFGS: 247 20:51:04 -938.631713 32.2772 BFGS: 248 20:51:04 -939.650741 32.6212 BFGS: 249 20:51:04 -940.654019 32.9651 BFGS: 250 20:51:04 -941.652389 33.3019 BFGS: 251 20:51:04 -942.645080 33.6326 BFGS: 252 20:51:04 -943.631287 33.9575 BFGS: 253 20:51:04 -944.609993 34.2770 BFGS: 254 20:51:04 -945.579879 34.5914 BFGS: 255 20:51:04 -946.538992 34.9011 BFGS: 256 20:51:04 -947.483662 35.2067 BFGS: 257 20:51:04 -948.419923 35.5092 BFGS: 258 20:51:05 -949.357969 35.8015 BFGS: 259 20:51:05 -950.307911 36.0769 BFGS: 260 20:51:05 -951.280444 36.3299 BFGS: 261 20:51:05 -952.287246 36.5547 BFGS: 262 20:51:05 -953.341138 36.7463 BFGS: 263 20:51:05 -954.456227 36.8982 BFGS: 264 20:51:05 -955.649243 37.0095 BFGS: 265 20:51:05 -956.935482 37.0742 BFGS: 266 20:51:05 -958.332892 37.0885 BFGS: 267 20:51:05 -959.860675 37.0487 BFGS: 268 20:51:05 -961.539254 36.9516 BFGS: 269 20:51:05 -963.390236 36.7940 BFGS: 270 20:51:05 -965.436389 36.5731 BFGS: 271 20:51:05 -967.701638 36.2861 BFGS: 272 20:51:05 -970.211077 35.9304 BFGS: 273 20:51:05 -972.991587 35.5051 BFGS: 274 20:51:05 -976.069976 35.0068 BFGS: 275 20:51:05 -979.474127 34.4346 BFGS: 276 20:51:05 -983.232372 33.7888 BFGS: 277 20:51:06 -987.371579 33.0707 BFGS: 278 20:51:06 -991.914673 32.2840 BFGS: 279 20:51:06 -996.875316 31.4355 BFGS: 280 20:51:06 -1002.249468 30.5362 BFGS: 281 20:51:06 -1008.001600 29.6034 BFGS: 282 20:51:06 -1014.045423 28.6629 BFGS: 283 20:51:06 -1020.221350 27.7521 BFGS: 284 20:51:06 -1026.280460 26.9234 BFGS: 285 20:51:06 -1031.966611 26.2247 BFGS: 286 20:51:06 -1037.121066 25.6807 BFGS: 287 20:51:06 -1041.707082 25.2956 BFGS: 288 20:51:06 -1045.795334 25.0541 BFGS: 289 20:51:06 -1049.501575 24.9311 BFGS: 290 20:51:06 -1052.935376 24.9010 BFGS: 291 20:51:06 -1056.180834 24.9434 BFGS: 292 20:51:06 -1059.295712 25.0415 BFGS: 293 20:51:06 -1062.317906 25.1835 BFGS: 294 20:51:06 -1065.272739 25.3620 BFGS: 295 20:51:06 -1068.176521 25.5710 BFGS: 296 20:51:07 -1071.040128 25.8066 BFGS: 297 20:51:07 -1073.870645 26.0659 BFGS: 298 20:51:07 -1076.672715 26.3470 BFGS: 299 20:51:07 -1079.449236 26.6484 BFGS: 300 20:51:07 -1082.202038 26.9705 BFGS: 301 20:51:07 -1084.931872 27.3103 BFGS: 302 20:51:07 -1087.638816 27.6688 BFGS: 303 20:51:07 -1090.322482 28.0456 BFGS: 304 20:51:07 -1092.981944 28.4396 BFGS: 305 20:51:07 -1095.616917 28.8548 BFGS: 306 20:51:07 -1098.224737 29.2870 BFGS: 307 20:51:07 -1100.804712 29.7396 BFGS: 308 20:51:07 -1103.354624 30.2107 BFGS: 309 20:51:07 -1105.873167 30.7022 BFGS: 310 20:51:07 -1108.358390 31.2134 BFGS: 311 20:51:07 -1110.808992 31.7466 BFGS: 312 20:51:07 -1113.222750 32.2994 BFGS: 313 20:51:07 -1115.599089 32.8739 BFGS: 314 20:51:08 -1117.936838 33.4693 BFGS: 315 20:51:08 -1120.235553 34.0865 BFGS: 316 20:51:08 -1122.494916 34.7247 BFGS: 317 20:51:08 -1124.715299 35.3844 BFGS: 318 20:51:08 -1126.897403 36.0647 BFGS: 319 20:51:08 -1129.043069 36.7698 BFGS: 320 20:51:08 -1131.151696 37.4900 BFGS: 321 20:51:08 -1133.227638 38.2297 BFGS: 322 20:51:08 -1135.273265 38.9861 BFGS: 323 20:51:08 -1137.291634 39.7598 BFGS: 324 20:51:08 -1139.285515 40.5478 BFGS: 325 20:51:08 -1141.258025 41.3504 BFGS: 326 20:51:08 -1143.211812 42.1648 BFGS: 327 20:51:08 -1145.149628 42.9914 BFGS: 328 20:51:08 -1147.073645 43.8274 BFGS: 329 20:51:08 -1148.986043 44.6733 BFGS: 330 20:51:08 -1150.888401 45.5265 BFGS: 331 20:51:09 -1152.782336 46.3878 BFGS: 332 20:51:09 -1154.668892 47.2545 BFGS: 333 20:51:09 -1156.549549 48.1318 BFGS: 334 20:51:09 -1158.422433 49.0093 BFGS: 335 20:51:09 -1160.291060 49.8935 BFGS: 336 20:51:09 -1162.155516 50.7786 BFGS: 337 20:51:09 -1164.017579 51.6682 BFGS: 338 20:51:09 -1165.874065 52.5642 BFGS: 339 20:51:09 -1167.725065 53.4591 BFGS: 340 20:51:09 -1169.574416 54.3595 BFGS: 341 20:51:09 -1171.421670 55.2565 BFGS: 342 20:51:09 -1173.267627 56.1603 BFGS: 343 20:51:09 -1175.111566 57.0574 BFGS: 344 20:51:09 -1176.954650 57.9641 BFGS: 345 20:51:09 -1178.795685 58.8587 BFGS: 346 20:51:09 -1180.636977 59.7719 BFGS: 347 20:51:10 -1182.473820 60.6607 BFGS: 348 20:51:10 -1184.311503 61.5770 BFGS: 349 20:51:10 -1186.146344 62.4547 BFGS: 350 20:51:10 -1187.983029 63.3794 BFGS: 351 20:51:10 -1189.815589 64.2415 BFGS: 352 20:51:10 -1191.651051 65.1746 BFGS: 353 20:51:10 -1193.482296 66.0275 BFGS: 354 20:51:10 -1195.314512 66.9560 BFGS: 355 20:51:10 -1197.143163 67.8123 BFGS: 356 20:51:10 -1198.973271 68.7266 BFGS: 357 20:51:10 -1200.801354 69.5824 BFGS: 358 20:51:10 -1202.633511 70.4814 BFGS: 359 20:51:10 -1204.462506 71.3378 BFGS: 360 20:51:10 -1206.294339 72.2197 BFGS: 361 20:51:10 -1208.127348 73.0774 BFGS: 362 20:51:10 -1209.959352 73.9462 BFGS: 363 20:51:10 -1211.792369 74.7925 BFGS: 364 20:51:11 -1213.628660 75.6499 BFGS: 365 20:51:11 -1215.463035 76.4902 BFGS: 366 20:51:11 -1217.299710 77.3281 BFGS: 367 20:51:11 -1219.139245 78.1506 BFGS: 368 20:51:11 -1220.979074 78.9736 BFGS: 369 20:51:11 -1222.821374 79.7920 BFGS: 370 20:51:11 -1224.664333 80.5997 BFGS: 371 20:51:11 -1226.509515 81.3983 BFGS: 372 20:51:11 -1228.356586 82.1897 BFGS: 373 20:51:11 -1230.205724 82.9725 BFGS: 374 20:51:11 -1232.056862 83.7459 BFGS: 375 20:51:11 -1233.909966 84.5099 BFGS: 376 20:51:11 -1235.764965 85.2638 BFGS: 377 20:51:11 -1237.621815 86.0074 BFGS: 378 20:51:11 -1239.480434 86.7401 BFGS: 379 20:51:11 -1241.341608 87.4618 BFGS: 380 20:51:11 -1243.202766 88.1723 BFGS: 381 20:51:12 -1245.065577 88.8730 BFGS: 382 20:51:12 -1246.929737 89.5587 BFGS: 383 20:51:12 -1248.795332 90.2339 BFGS: 384 20:51:12 -1250.662398 90.8930 BFGS: 385 20:51:12 -1252.529528 91.5414 BFGS: 386 20:51:12 -1254.398350 92.1739 BFGS: 387 20:51:12 -1256.267391 92.7925 BFGS: 388 20:51:12 -1258.138271 93.3853 BFGS: 389 20:51:12 -1260.006879 93.9760 BFGS: 390 20:51:12 -1261.875908 94.5460 BFGS: 391 20:51:12 -1263.743660 95.1140 BFGS: 392 20:51:12 -1265.610850 95.6446 BFGS: 393 20:51:12 -1267.477068 96.1824 BFGS: 394 20:51:12 -1269.341228 96.6702 BFGS: 395 20:51:12 -1271.205333 97.1740 BFGS: 396 20:51:13 -1273.066260 97.6198 BFGS: 397 20:51:13 -1274.927317 98.0904 BFGS: 398 20:51:13 -1276.782826 98.4983 BFGS: 399 20:51:13 -1278.636205 98.9269 BFGS: 400 20:51:13 -1280.484039 99.2833 BFGS: 401 20:51:13 -1282.329374 99.6723 BFGS: 402 20:51:13 -1284.167524 99.9792 BFGS: 403 20:51:13 -1286.002002 100.3259 BFGS: 404 20:51:13 -1287.827534 100.5812 BFGS: 405 20:51:13 -1289.647993 100.8820 BFGS: 406 20:51:13 -1291.457662 101.0846 BFGS: 407 20:51:13 -1293.260562 101.3351 BFGS: 408 20:51:13 -1295.050766 101.4843 BFGS: 409 20:51:13 -1296.832165 101.6798 BFGS: 410 20:51:13 -1298.598873 101.7747 BFGS: 411 20:51:13 -1300.355019 101.9108 BFGS: 412 20:51:14 -1302.093704 101.9477 BFGS: 413 20:51:14 -1303.818611 102.0230 BFGS: 414 20:51:14 -1305.524163 102.0027 BFGS: 415 20:51:14 -1307.213529 102.0108 BFGS: 416 20:51:14 -1308.880562 101.9304 BFGS: 417 20:51:14 -1310.527278 101.8701 BFGS: 418 20:51:14 -1312.148872 101.7265 BFGS: 419 20:51:14 -1313.746356 101.5931 BFGS: 420 20:51:14 -1315.315285 101.3828 BFGS: 421 20:51:14 -1316.855949 101.1740 BFGS: 422 20:51:14 -1318.364176 100.8933 BFGS: 423 20:51:14 -1319.839607 100.6064 BFGS: 424 20:51:14 -1321.281599 100.2545 BFGS: 425 20:51:14 -1322.685355 99.8920 BFGS: 426 20:51:14 -1324.047123 99.4579 BFGS: 427 20:51:14 -1325.366230 99.0106 BFGS: 428 20:51:15 -1326.638539 98.4960 BFGS: 429 20:51:15 -1327.862569 97.9668 BFGS: 430 20:51:15 -1329.034124 97.3644 BFGS: 431 20:51:15 -1330.151102 96.7431 BFGS: 432 20:51:15 -1331.209766 96.0549 BFGS: 433 20:51:15 -1332.206883 95.3412 BFGS: 434 20:51:15 -1333.138426 94.5562 BFGS: 435 20:51:15 -1334.001778 93.7446 BFGS: 436 20:51:15 -1334.792589 92.8620 BFGS: 437 20:51:15 -1335.507963 91.9484 BFGS: 438 20:51:15 -1336.143673 90.9627 BFGS: 439 20:51:15 -1336.696743 89.9430 BFGS: 440 20:51:15 -1337.163243 88.8475 BFGS: 441 20:51:15 -1337.540498 87.7180 BFGS: 442 20:51:15 -1337.825368 86.5029 BFGS: 443 20:51:16 -1338.017293 85.2687 BFGS: 444 20:51:16 -1338.091792 84.5649 BFGS: 445 20:51:16 -1338.114025 83.9692 BFGS: 446 20:51:16 -1338.114827 83.9336 BFGS: 447 20:51:16 -1338.129392 83.5932 BFGS: 448 20:51:16 -1338.168567 82.9992 BFGS: 449 20:51:16 -1338.266678 82.0368 BFGS: 450 20:51:16 -1338.520686 80.4112 BFGS: 451 20:51:16 -1339.171180 77.6593 BFGS: 452 20:51:16 -1340.842647 72.8895 BFGS: 453 20:51:16 -1345.085585 64.5503 BFGS: 454 20:51:16 -1355.490773 50.3523 BFGS: 455 20:51:16 -1364.314756 43.0625 BFGS: 456 20:51:16 -1371.936017 40.3815 BFGS: 457 20:51:16 -1379.249293 38.8880 BFGS: 458 20:51:17 -1386.296428 37.1372 BFGS: 459 20:51:17 -1393.086908 35.2568 BFGS: 460 20:51:17 -1399.601007 33.3203 BFGS: 461 20:51:17 -1405.822191 31.3706 BFGS: 462 20:51:17 -1411.739533 29.4330 BFGS: 463 20:51:17 -1417.347192 27.5229 BFGS: 464 20:51:17 -1422.642940 25.6492 BFGS: 465 20:51:17 -1427.626894 23.8175 BFGS: 466 20:51:17 -1432.300609 22.0308 BFGS: 467 20:51:17 -1436.666467 20.2909 BFGS: 468 20:51:17 -1440.727270 18.5984 BFGS: 469 20:51:17 -1444.485973 16.9538 BFGS: 470 20:51:17 -1447.945497 15.3567 BFGS: 471 20:51:17 -1451.108594 13.8067 BFGS: 472 20:51:17 -1453.977735 12.3031 BFGS: 473 20:51:18 -1456.555015 10.8449 BFGS: 474 20:51:18 -1458.842429 9.4310 BFGS: 475 20:51:18 -1460.831258 8.0728 BFGS: 476 20:51:18 -1462.519982 6.7690 BFGS: 477 20:51:18 -1463.943999 5.4818 BFGS: 478 20:51:18 -1465.081965 4.2220 BFGS: 479 20:51:18 -1465.921379 2.9982 BFGS: 480 20:51:18 -1466.460454 1.7819 BFGS: 481 20:51:18 -1466.684394 0.5050 BFGS: 482 20:51:18 -1466.691316 0.3629 BFGS: 483 20:51:18 -1466.696036 0.2712 BFGS: 484 20:51:18 -1466.698063 0.1129 BFGS: 485 20:51:18 -1466.698388 0.0295 BFGS: 486 20:51:18 -1466.698415 0.0173 BFGS: 487 20:51:18 -1466.698422 0.0128 BFGS: 488 20:51:19 -1466.698427 0.0044 BFGS: 489 20:51:19 -1466.698428 0.0011 BFGS: 490 20:51:19 -1466.698428 0.0002 BFGS: 491 20:51:19 -1466.698428 0.0000 BFGS: 492 20:51:19 -1466.698428 0.0000 BFGS: 493 20:51:19 -1466.698428 0.0000 BFGS: 494 20:51:19 -1466.698428 0.0000 BFGS: 495 20:51:19 -1466.698428 0.0000 BFGS: 496 20:51:19 -1466.698428 0.0000 Minimization converged after 496 steps. Maximum force component: 3.4792492447269347e-09 eV/Angstrom Maximum stress component: 2.787427727462592e-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', '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 = [[1.05563411e-31 5.84839296e-01 5.84839296e-01] [1.99780460e-31 4.15160704e-01 5.84839296e-01] [8.75904387e-32 5.84839296e-01 4.15160704e-01] [1.82008997e-33 4.15160704e-01 4.15160704e-01] [5.84839296e-01 1.09187519e-31 5.84839296e-01] [5.84839296e-01 0.00000000e+00 4.15160704e-01] [4.15160704e-01 8.24632258e-17 5.84839296e-01] [4.15160704e-01 1.99254643e-32 4.15160704e-01] [5.84839296e-01 5.84839296e-01 2.27834601e-31] [4.15160704e-01 5.84839296e-01 4.91092250e-32] [5.84839296e-01 4.15160704e-01 7.67834809e-32] [4.15160704e-01 4.15160704e-01 8.24632258e-17] [5.00000000e-01 8.48392965e-02 8.48392965e-02] [5.00000000e-01 9.15160704e-01 8.48392965e-02] [5.00000000e-01 8.48392965e-02 9.15160704e-01] [5.00000000e-01 9.15160704e-01 9.15160704e-01] [8.48392965e-02 5.00000000e-01 8.48392965e-02] [8.48392965e-02 5.00000000e-01 9.15160704e-01] [9.15160704e-01 5.00000000e-01 8.48392965e-02] [9.15160704e-01 5.00000000e-01 9.15160704e-01] [8.48392965e-02 8.48392965e-02 5.00000000e-01] [9.15160704e-01 8.48392965e-02 5.00000000e-01] [8.48392965e-02 9.15160704e-01 5.00000000e-01] [9.15160704e-01 9.15160704e-01 5.00000000e-01] [2.50000000e-01 6.23029043e-02 4.37697096e-01] [7.50000000e-01 9.37697096e-01 4.37697096e-01] [7.50000000e-01 6.23029043e-02 5.62302904e-01] [2.50000000e-01 9.37697096e-01 5.62302904e-01] [4.37697096e-01 2.50000000e-01 6.23029043e-02] [4.37697096e-01 7.50000000e-01 9.37697096e-01] [5.62302904e-01 7.50000000e-01 6.23029043e-02] [5.62302904e-01 2.50000000e-01 9.37697096e-01] [6.23029043e-02 4.37697096e-01 2.50000000e-01] [9.37697096e-01 4.37697096e-01 7.50000000e-01] [6.23029043e-02 5.62302904e-01 7.50000000e-01] [9.37697096e-01 5.62302904e-01 2.50000000e-01] [6.23029043e-02 2.50000000e-01 5.62302904e-01] [9.37697096e-01 7.50000000e-01 5.62302904e-01] [6.23029043e-02 7.50000000e-01 4.37697096e-01] [9.37697096e-01 2.50000000e-01 4.37697096e-01] [2.50000000e-01 4.37697096e-01 9.37697096e-01] [7.50000000e-01 4.37697096e-01 6.23029043e-02] [7.50000000e-01 5.62302904e-01 9.37697096e-01] [2.50000000e-01 5.62302904e-01 6.23029043e-02] [4.37697096e-01 6.23029043e-02 7.50000000e-01] [4.37697096e-01 9.37697096e-01 2.50000000e-01] [5.62302904e-01 6.23029043e-02 2.50000000e-01] [5.62302904e-01 9.37697096e-01 7.50000000e-01] [2.50000000e-01 6.40730513e-01 8.59269487e-01] [7.50000000e-01 3.59269487e-01 8.59269487e-01] [7.50000000e-01 6.40730513e-01 1.40730513e-01] [2.50000000e-01 3.59269487e-01 1.40730513e-01] [8.59269487e-01 2.50000000e-01 6.40730513e-01] [8.59269487e-01 7.50000000e-01 3.59269487e-01] [1.40730513e-01 7.50000000e-01 6.40730513e-01] [1.40730513e-01 2.50000000e-01 3.59269487e-01] [6.40730513e-01 8.59269487e-01 2.50000000e-01] [3.59269487e-01 8.59269487e-01 7.50000000e-01] [6.40730513e-01 1.40730513e-01 7.50000000e-01] [3.59269487e-01 1.40730513e-01 2.50000000e-01] [6.40730513e-01 2.50000000e-01 1.40730513e-01] [3.59269487e-01 7.50000000e-01 1.40730513e-01] [6.40730513e-01 7.50000000e-01 8.59269487e-01] [3.59269487e-01 2.50000000e-01 8.59269487e-01] [2.50000000e-01 8.59269487e-01 3.59269487e-01] [7.50000000e-01 8.59269487e-01 6.40730513e-01] [7.50000000e-01 1.40730513e-01 3.59269487e-01] [2.50000000e-01 1.40730513e-01 6.40730513e-01] [8.59269487e-01 6.40730513e-01 7.50000000e-01] [8.59269487e-01 3.59269487e-01 2.50000000e-01] [1.40730513e-01 6.40730513e-01 2.50000000e-01] [1.40730513e-01 3.59269487e-01 7.50000000e-01]] cellpar = Cell([[7.655211926955215, 1.0388599638243442e-32, -1.695200543873533e-32], [3.2326085410543263e-32, 7.655211926955215, 1.1490563737161615e-17], [1.0346227836421296e-32, 1.14905637371616e-17, 7.655211926955215]]) forces = [[ 3.45978497e-30 3.47924924e-09 3.47924924e-09] [ 3.01944871e-30 -3.47924924e-09 3.47924924e-09] [ 4.02593161e-30 3.47924924e-09 -3.47924924e-09] [ 2.01296580e-30 -3.47924924e-09 -3.47924924e-09] [ 3.47924924e-09 5.22742672e-27 3.47924924e-09] [ 3.47924924e-09 -5.22553957e-27 -3.47924924e-09] [-3.47924924e-09 5.21836838e-27 3.47924924e-09] [-3.47924924e-09 -5.21836838e-27 -3.47924924e-09] [ 3.47924924e-09 3.47924924e-09 5.22239431e-27] [-3.47924924e-09 3.47924924e-09 5.21937486e-27] [ 3.47924924e-09 -3.47924924e-09 -5.22541376e-27] [-3.47924924e-09 -3.47924924e-09 -5.21484569e-27] [ 1.82425026e-30 3.47924924e-09 3.47924924e-09] [-2.51620725e-31 -3.47924924e-09 3.47924924e-09] [-5.40984560e-30 3.47924924e-09 -3.47924924e-09] [ 2.01296580e-30 -3.47924924e-09 -3.47924924e-09] [ 3.47924924e-09 5.22943969e-27 3.47924924e-09] [ 3.47924924e-09 -5.22635734e-27 -3.47924924e-09] [-3.47924924e-09 5.21736189e-27 3.47924924e-09] [-3.47924924e-09 -5.22088458e-27 -3.47924924e-09] [ 3.47924924e-09 3.47924924e-09 5.22340079e-27] [-3.47924924e-09 3.47924924e-09 5.21736189e-27] [ 3.47924924e-09 -3.47924924e-09 -5.22440728e-27] [-3.47924924e-09 -3.47924924e-09 -5.21736189e-27] [ 2.51620725e-31 -2.03059860e-09 2.03059860e-09] [ 1.20777948e-29 2.03059860e-09 2.03059860e-09] [ 1.50972435e-30 -2.03059860e-09 -2.03059860e-09] [-2.01296580e-30 2.03059860e-09 -2.03059860e-09] [ 2.03059860e-09 -3.03990068e-27 -2.03059860e-09] [ 2.03059860e-09 3.06506275e-27 2.03059860e-09] [-2.03059860e-09 -3.03587475e-27 -2.03059860e-09] [-2.03059860e-09 3.05421161e-27 2.03059860e-09] [-2.03059860e-09 2.03059860e-09 3.11438042e-27] [ 2.03059860e-09 2.03059860e-09 3.02530668e-27] [-2.03059860e-09 -2.03059860e-09 -3.01171916e-27] [ 2.03059860e-09 -2.03059860e-09 -3.11538690e-27] [-2.03059860e-09 -2.99158950e-27 -2.03059860e-09] [ 2.03059860e-09 -3.12444525e-27 -2.03059860e-09] [-2.03059860e-09 2.99561543e-27 2.03059860e-09] [ 2.03059860e-09 3.11035449e-27 2.03059860e-09] [-1.71102093e-29 2.03059860e-09 2.03059860e-09] [-5.23371109e-29 2.03059860e-09 -2.03059860e-09] [ 1.81166922e-29 -2.03059860e-09 2.03059860e-09] [-1.20777948e-29 -2.03059860e-09 -2.03059860e-09] [ 2.03059860e-09 -2.03059860e-09 -3.03386178e-27] [ 2.03059860e-09 2.03059860e-09 3.08016000e-27] [-2.03059860e-09 -2.03059860e-09 -3.08418593e-27] [-2.03059860e-09 2.03059860e-09 3.12041931e-27] [ 8.05186321e-30 -5.33214845e-10 5.33214845e-10] [ 3.52269016e-30 5.33214845e-10 5.33214845e-10] [-4.02593161e-30 -5.33214845e-10 -5.33214845e-10] [ 8.05186321e-30 5.33214845e-10 -5.33214845e-10] [ 5.33214845e-10 -7.98348829e-28 -5.33214845e-10] [ 5.33214845e-10 8.20491453e-28 5.33214845e-10] [-5.33214845e-10 -8.04387727e-28 -5.33214845e-10] [-5.33214845e-10 8.00361795e-28 5.33214845e-10] [-5.33214845e-10 5.33214845e-10 8.08413658e-28] [ 5.33214845e-10 5.33214845e-10 8.08413658e-28] [-5.33214845e-10 -5.33214845e-10 -8.00487606e-28] [ 5.33214845e-10 -5.33214845e-10 -7.94322898e-28] [-5.33214845e-10 -7.92309932e-28 -5.33214845e-10] [ 5.33214845e-10 -8.06400693e-28 -5.33214845e-10] [-5.33214845e-10 7.96335864e-28 5.33214845e-10] [ 5.33214845e-10 7.72180274e-28 5.33214845e-10] [-1.50972435e-29 5.33214845e-10 5.33214845e-10] [ 1.40907606e-29 5.33214845e-10 -5.33214845e-10] [ 1.20777948e-29 -5.33214845e-10 5.33214845e-10] [-1.20777948e-29 -5.33214845e-10 -5.33214845e-10] [ 5.33214845e-10 -5.33214845e-10 -7.88284000e-28] [ 5.33214845e-10 5.33214845e-10 8.08413658e-28] [-5.33214845e-10 -5.33214845e-10 -7.82245103e-28] [-5.33214845e-10 5.33214845e-10 8.02374761e-28]] stress = [ 2.78742773e-10 2.78742773e-10 2.78742773e-10 -1.74595753e-26 -4.48708961e-33 3.53403564e-49] energy per atom = -20.370811504630915 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0