element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_abcd_f Parameter names: ['a', 'b/a', 'c/a', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1307', '0.66198269', '1.3705948', '0.33541082', '0.83999636', '0.076103389', '0.77328691', '0.89786568'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0. ] [0. 0.33541082 0.25 ] [0.25 0. 0.83999636] [0.07610339 0.77328691 0.89786568]] spacegroup = 54 cell = [[7.1307, 0, 0], [0, 4.7204, 0], [0, 0, 9.7733]] ========================================= Step Time Energy fmax BFGS: 0 17:02:26 -108.632112 56.026808 BFGS: 1 17:02:26 -127.026832 30.966699 BFGS: 2 17:02:27 -139.828000 26.419956 BFGS: 3 17:02:27 -150.115900 18.057487 BFGS: 4 17:02:28 -155.032931 14.258215 BFGS: 5 17:02:29 -158.924132 10.753822 BFGS: 6 17:02:30 -161.537760 8.424331 BFGS: 7 17:02:31 -163.716975 6.390618 BFGS: 8 17:02:32 -165.549115 4.598572 BFGS: 9 17:02:33 -167.167958 3.161302 BFGS: 10 17:02:34 -168.288387 3.891389 BFGS: 11 17:02:35 -169.160992 4.517723 BFGS: 12 17:02:36 -169.925220 5.021604 BFGS: 13 17:02:37 -170.637827 5.422576 BFGS: 14 17:02:37 -171.328387 5.769924 BFGS: 15 17:02:38 -172.006593 6.082626 BFGS: 16 17:02:39 -172.680286 6.370927 BFGS: 17 17:02:39 -173.352754 6.643224 BFGS: 18 17:02:40 -174.025099 6.904137 BFGS: 19 17:02:40 -174.698094 7.168242 BFGS: 20 17:02:41 -175.374486 7.415077 BFGS: 21 17:02:41 -176.054646 7.649283 BFGS: 22 17:02:42 -176.738836 7.866166 BFGS: 23 17:02:42 -177.426099 8.060233 BFGS: 24 17:02:43 -178.115095 8.226696 BFGS: 25 17:02:44 -178.803542 8.370535 BFGS: 26 17:02:44 -179.488741 8.479959 BFGS: 27 17:02:45 -180.166042 8.568834 BFGS: 28 17:02:46 -180.832626 8.632478 BFGS: 29 17:02:46 -181.467365 8.674264 BFGS: 30 17:02:47 -182.087504 8.710863 BFGS: 31 17:02:47 -182.700317 8.746452 BFGS: 32 17:02:48 -183.307777 8.781764 BFGS: 33 17:02:48 -183.911166 8.817105 BFGS: 34 17:02:48 -184.512069 8.852618 BFGS: 35 17:02:49 -185.114731 8.887795 BFGS: 36 17:02:49 -185.713297 8.928093 BFGS: 37 17:02:50 -186.314926 8.963154 BFGS: 38 17:02:50 -186.915173 8.999036 BFGS: 39 17:02:51 -187.518356 9.034729 BFGS: 40 17:02:51 -188.123507 9.070686 BFGS: 41 17:02:52 -188.732468 9.106437 BFGS: 42 17:02:52 -189.345343 9.142214 BFGS: 43 17:02:53 -189.963474 9.177986 BFGS: 44 17:02:53 -190.588013 9.252712 BFGS: 45 17:02:53 -191.217338 9.330124 BFGS: 46 17:02:54 -191.854665 9.410010 BFGS: 47 17:02:54 -192.498780 9.494340 BFGS: 48 17:02:54 -193.153042 9.595741 BFGS: 49 17:02:54 -193.813605 9.679379 BFGS: 50 17:02:54 -194.486361 9.766799 BFGS: 51 17:02:54 -195.165883 9.854620 BFGS: 52 17:02:54 -195.858282 9.951838 BFGS: 53 17:02:54 -196.560324 10.045004 BFGS: 54 17:02:54 -197.274053 10.139236 BFGS: 55 17:02:54 -197.997238 10.234261 BFGS: 56 17:02:54 -198.733415 10.331904 BFGS: 57 17:02:54 -199.480251 10.435467 BFGS: 58 17:02:54 -200.241915 10.536208 BFGS: 59 17:02:54 -201.012570 10.636947 BFGS: 60 17:02:55 -201.798122 10.746424 BFGS: 61 17:02:56 -202.593755 10.849896 BFGS: 62 17:02:56 -203.403669 10.956844 BFGS: 63 17:02:56 -204.223618 11.062961 BFGS: 64 17:02:56 -205.061436 11.172074 BFGS: 65 17:02:57 -205.905373 11.279649 BFGS: 66 17:02:57 -206.768846 11.391540 BFGS: 67 17:02:57 -207.634331 11.500077 BFGS: 68 17:02:57 -208.522229 11.615650 BFGS: 69 17:02:57 -209.409213 11.727320 BFGS: 70 17:02:58 -210.321784 11.850281 BFGS: 71 17:02:58 -211.230174 11.966998 BFGS: 72 17:02:58 -212.167911 12.096947 BFGS: 73 17:02:59 -213.089345 12.203494 BFGS: 74 17:02:59 -214.043032 12.319548 BFGS: 75 17:03:00 -214.983504 12.435848 BFGS: 76 17:03:00 -215.935386 12.540152 BFGS: 77 17:03:00 -216.914320 12.655783 BFGS: 78 17:03:01 -217.879311 12.773517 BFGS: 79 17:03:01 -218.808378 12.855415 BFGS: 80 17:03:02 -219.677993 12.911379 BFGS: 81 17:03:02 -220.712649 13.036030 BFGS: 82 17:03:02 -221.727707 13.154831 BFGS: 83 17:03:03 -222.763730 13.281795 BFGS: 84 17:03:03 -223.809054 13.417026 BFGS: 85 17:03:04 -224.865584 13.555424 BFGS: 86 17:03:04 -225.937129 13.692052 BFGS: 87 17:03:04 -227.019489 13.836222 BFGS: 88 17:03:05 -228.114101 13.978129 BFGS: 89 17:03:05 -229.220606 14.122908 BFGS: 90 17:03:06 -230.340964 14.280746 BFGS: 91 17:03:06 -231.472076 14.429704 BFGS: 92 17:03:07 -232.619003 14.581904 BFGS: 93 17:03:07 -233.779075 14.735847 BFGS: 94 17:03:08 -234.954199 14.892625 BFGS: 95 17:03:08 -236.143831 15.051659 BFGS: 96 17:03:09 -237.349025 15.213022 BFGS: 97 17:03:09 -238.570401 15.385455 BFGS: 98 17:03:10 -239.806420 15.549993 BFGS: 99 17:03:10 -241.060999 15.717235 BFGS: 100 17:03:11 -242.331978 15.886431 BFGS: 101 17:03:11 -243.623091 16.056964 BFGS: 102 17:03:12 -244.931302 16.227798 BFGS: 103 17:03:12 -246.259581 16.399869 BFGS: 104 17:03:13 -247.604622 16.571558 BFGS: 105 17:03:13 -248.969876 16.743502 BFGS: 106 17:03:13 -250.352571 16.916454 BFGS: 107 17:03:14 -251.755269 17.087262 BFGS: 108 17:03:14 -253.178328 17.255111 BFGS: 109 17:03:15 -254.618874 17.427534 BFGS: 110 17:03:15 -256.075005 17.587441 BFGS: 111 17:03:15 -257.552319 17.748506 BFGS: 112 17:03:16 -259.042229 17.898442 BFGS: 113 17:03:16 -260.553855 18.058183 BFGS: 114 17:03:17 -262.068455 18.202050 BFGS: 115 17:03:17 -263.607144 18.330110 BFGS: 116 17:03:18 -265.147484 18.447693 BFGS: 117 17:03:18 -266.720273 18.557929 BFGS: 118 17:03:18 -268.261390 18.648980 BFGS: 119 17:03:19 -269.890498 18.741379 BFGS: 120 17:03:19 -271.794995 18.868403 BFGS: 121 17:03:20 -273.326582 18.910204 BFGS: 122 17:03:20 -274.862456 18.929660 BFGS: 123 17:03:20 -276.386366 18.929888 BFGS: 124 17:03:21 -277.889204 18.909207 BFGS: 125 17:03:21 -279.365927 18.867533 BFGS: 126 17:03:21 -280.814728 18.810599 BFGS: 127 17:03:22 -282.237250 18.734861 BFGS: 128 17:03:22 -283.632486 18.637760 BFGS: 129 17:03:23 -285.002689 18.525334 BFGS: 130 17:03:23 -286.350531 18.399219 BFGS: 131 17:03:24 -287.678835 18.260906 BFGS: 132 17:03:24 -288.990386 18.111712 BFGS: 133 17:03:24 -290.287823 17.952786 BFGS: 134 17:03:25 -291.573591 17.785130 BFGS: 135 17:03:25 -292.850221 17.618109 BFGS: 136 17:03:25 -294.128858 17.452229 BFGS: 137 17:03:26 -295.392963 17.278765 BFGS: 138 17:03:26 -296.656915 17.093340 BFGS: 139 17:03:27 -297.915121 16.893346 BFGS: 140 17:03:27 -299.174113 16.702653 BFGS: 141 17:03:27 -300.434156 16.492063 BFGS: 142 17:03:28 -301.695866 16.277347 BFGS: 143 17:03:28 -302.959378 16.060527 BFGS: 144 17:03:28 -304.227042 15.840146 BFGS: 145 17:03:29 -305.500806 15.614533 BFGS: 146 17:03:29 -306.775843 15.385393 BFGS: 147 17:03:29 -308.054726 15.152838 BFGS: 148 17:03:29 -309.337915 14.916932 BFGS: 149 17:03:30 -310.625571 14.677675 BFGS: 150 17:03:30 -311.918220 14.443104 BFGS: 151 17:03:30 -313.216931 14.200748 BFGS: 152 17:03:31 -314.520472 13.954817 BFGS: 153 17:03:31 -315.822400 13.705062 BFGS: 154 17:03:31 -317.127659 13.457640 BFGS: 155 17:03:31 -318.436311 13.205582 BFGS: 156 17:03:32 -319.745509 12.948310 BFGS: 157 17:03:32 -321.052528 12.689691 BFGS: 158 17:03:33 -322.358892 13.160347 BFGS: 159 17:03:33 -323.667348 13.780557 BFGS: 160 17:03:33 -324.969442 14.391556 BFGS: 161 17:03:34 -326.270260 14.998791 BFGS: 162 17:03:34 -327.572221 15.604008 BFGS: 163 17:03:35 -328.869618 16.194854 BFGS: 164 17:03:35 -330.160950 16.767126 BFGS: 165 17:03:36 -331.454457 17.335214 BFGS: 166 17:03:36 -332.743661 17.880845 BFGS: 167 17:03:36 -334.035354 18.419291 BFGS: 168 17:03:37 -335.322098 18.937207 BFGS: 169 17:03:37 -336.611385 19.443844 BFGS: 170 17:03:37 -337.899111 19.930801 BFGS: 171 17:03:38 -339.188286 20.402776 BFGS: 172 17:03:38 -340.483085 20.862491 BFGS: 173 17:03:38 -341.771482 21.298228 BFGS: 174 17:03:39 -343.076269 21.736516 BFGS: 175 17:03:39 -344.373368 22.139428 BFGS: 176 17:03:39 -345.696709 22.560294 BFGS: 177 17:03:40 -347.000470 22.922478 BFGS: 178 17:03:40 -348.274140 23.317235 BFGS: 179 17:03:41 -349.500501 23.600635 BFGS: 180 17:03:41 -350.686190 23.977001 BFGS: 181 17:03:42 -351.830319 24.204649 BFGS: 182 17:03:42 -352.935859 24.518706 BFGS: 183 17:03:43 -354.002259 24.731576 BFGS: 184 17:03:43 -355.033690 24.980807 BFGS: 185 17:03:44 -356.029234 25.171573 BFGS: 186 17:03:44 -356.992623 25.374618 BFGS: 187 17:03:45 -357.924364 25.542081 BFGS: 188 17:03:45 -358.827506 25.707853 BFGS: 189 17:03:46 -359.703028 25.851581 BFGS: 190 17:03:46 -360.554007 25.991107 BFGS: 191 17:03:46 -361.380792 26.115262 BFGS: 192 17:03:47 -362.185860 26.237283 BFGS: 193 17:03:47 -362.971739 26.346695 BFGS: 194 17:03:48 -363.741257 26.457688 BFGS: 195 17:03:48 -364.495091 26.557159 BFGS: 196 17:03:49 -365.236805 26.663034 BFGS: 197 17:03:49 -365.967730 26.757627 BFGS: 198 17:03:49 -366.690459 26.863956 BFGS: 199 17:03:50 -367.406670 26.956300 BFGS: 200 17:03:50 -368.121006 27.070381 BFGS: 201 17:03:50 -368.831817 27.165487 BFGS: 202 17:03:51 -369.542070 27.270407 BFGS: 203 17:03:51 -370.252005 27.375171 BFGS: 204 17:03:52 -370.962854 27.487664 BFGS: 205 17:03:52 -371.675741 27.600943 BFGS: 206 17:03:52 -372.391642 27.716748 BFGS: 207 17:03:53 -373.112173 27.839734 BFGS: 208 17:03:53 -373.838559 27.966383 BFGS: 209 17:03:54 -374.573342 28.099728 BFGS: 210 17:03:54 -375.317263 28.238373 BFGS: 211 17:03:54 -376.072618 28.380173 BFGS: 212 17:03:55 -376.842404 28.526681 BFGS: 213 17:03:55 -377.628436 28.683299 BFGS: 214 17:03:56 -378.433706 28.844293 BFGS: 215 17:03:56 -379.260827 29.016689 BFGS: 216 17:03:56 -380.112816 29.192856 BFGS: 217 17:03:57 -380.993881 29.380702 BFGS: 218 17:03:57 -381.905551 29.575205 BFGS: 219 17:03:57 -382.851740 29.775276 BFGS: 220 17:03:58 -383.836262 29.983682 BFGS: 221 17:03:58 -384.863995 30.202568 BFGS: 222 17:03:59 -385.938563 30.417736 BFGS: 223 17:03:59 -387.064815 30.641935 BFGS: 224 17:03:59 -388.247490 30.873492 BFGS: 225 17:04:00 -389.491537 31.112528 BFGS: 226 17:04:00 -390.801841 31.354061 BFGS: 227 17:04:00 -392.184122 31.601680 BFGS: 228 17:04:01 -393.643801 31.847932 BFGS: 229 17:04:01 -395.189942 32.104603 BFGS: 230 17:04:02 -396.823814 32.356106 BFGS: 231 17:04:02 -398.553582 32.611572 BFGS: 232 17:04:03 -400.382057 32.859398 BFGS: 233 17:04:03 -402.316989 33.115050 BFGS: 234 17:04:04 -404.357686 33.362942 BFGS: 235 17:04:04 -406.511216 33.619092 BFGS: 236 17:04:04 -408.774224 33.868408 BFGS: 237 17:04:05 -411.148477 34.122297 BFGS: 238 17:04:05 -413.624161 34.376884 BFGS: 239 17:04:05 -416.194602 34.633120 BFGS: 240 17:04:06 -418.851058 34.898807 BFGS: 241 17:04:06 -421.578768 35.172988 BFGS: 242 17:04:06 -424.352682 35.447795 BFGS: 243 17:04:07 -427.155009 35.728437 BFGS: 244 17:04:07 -429.951712 35.996911 BFGS: 245 17:04:07 -432.725450 36.258224 BFGS: 246 17:04:08 -435.439750 36.487922 BFGS: 247 17:04:08 -438.082306 36.686560 BFGS: 248 17:04:08 -440.621277 36.822170 BFGS: 249 17:04:09 -443.075776 36.926980 BFGS: 250 17:04:09 -445.439270 36.975075 BFGS: 251 17:04:09 -447.767932 37.038526 BFGS: 252 17:04:10 -450.023499 37.039691 BFGS: 253 17:04:10 -452.378089 37.274514 BFGS: 254 17:04:10 -454.681622 37.383712 BFGS: 255 17:04:11 -456.805542 37.310371 BFGS: 256 17:04:11 -458.783092 37.084186 BFGS: 257 17:04:11 -461.052815 37.211579 BFGS: 258 17:04:12 -463.112629 37.142035 BFGS: 259 17:04:12 -465.097469 37.009923 BFGS: 260 17:04:12 -467.669941 37.482452 BFGS: 261 17:04:13 -469.952163 37.659728 BFGS: 262 17:04:13 -472.217571 37.839404 BFGS: 263 17:04:14 -474.468408 38.019543 BFGS: 264 17:04:14 -476.702899 38.200339 BFGS: 265 17:04:14 -478.923177 38.381246 BFGS: 266 17:04:15 -481.124050 38.558908 BFGS: 267 17:04:15 -483.310701 38.733852 BFGS: 268 17:04:15 -485.480528 38.905966 BFGS: 269 17:04:16 -487.634592 39.075525 BFGS: 270 17:04:16 -489.772293 39.240453 BFGS: 271 17:04:16 -491.894727 39.402467 BFGS: 272 17:04:17 -493.998709 39.558362 BFGS: 273 17:04:17 -496.086911 39.710343 BFGS: 274 17:04:17 -498.157396 39.856119 BFGS: 275 17:04:18 -500.211519 39.996286 BFGS: 276 17:04:18 -502.246578 40.127929 BFGS: 277 17:04:18 -504.267513 40.257631 BFGS: 278 17:04:19 -506.269187 40.376887 BFGS: 279 17:04:19 -508.254732 40.488968 BFGS: 280 17:04:20 -510.219830 40.590167 BFGS: 281 17:04:20 -512.172181 40.689118 BFGS: 282 17:04:20 -514.103351 40.776133 BFGS: 283 17:04:21 -516.021507 40.859543 BFGS: 284 17:04:21 -517.918170 40.927268 BFGS: 285 17:04:22 -519.801348 40.989618 BFGS: 286 17:04:22 -521.661881 41.037190 BFGS: 287 17:04:22 -523.509821 41.082924 BFGS: 288 17:04:23 -525.333703 41.109146 BFGS: 289 17:04:23 -527.145178 41.130663 BFGS: 290 17:04:23 -528.933732 41.132343 BFGS: 291 17:04:24 -530.709248 41.126965 BFGS: 292 17:04:24 -532.458868 41.099081 BFGS: 293 17:04:25 -534.201819 41.076764 BFGS: 294 17:04:25 -535.915428 41.032012 BFGS: 295 17:04:25 -537.623564 40.991616 BFGS: 296 17:04:26 -539.298695 40.918476 BFGS: 297 17:04:26 -540.972635 40.857959 BFGS: 298 17:04:26 -542.605704 40.754477 BFGS: 299 17:04:27 -544.243967 40.671846 BFGS: 300 17:04:27 -545.831169 40.527742 BFGS: 301 17:04:28 -547.435002 40.424500 BFGS: 302 17:04:28 -548.976571 40.240764 BFGS: 303 17:04:28 -550.540854 40.112105 BFGS: 304 17:04:29 -552.037305 39.889309 BFGS: 305 17:04:29 -553.553642 39.719280 BFGS: 306 17:04:29 -555.008879 39.463279 BFGS: 307 17:04:30 -556.473959 39.247162 BFGS: 308 17:04:30 -557.885963 38.954004 BFGS: 309 17:04:30 -559.300077 38.684318 BFGS: 310 17:04:31 -560.666382 38.341283 BFGS: 311 17:04:31 -562.028649 38.007029 BFGS: 312 17:04:32 -563.348382 37.601516 BFGS: 313 17:04:32 -564.661357 37.195642 BFGS: 314 17:04:32 -565.935543 36.713459 BFGS: 315 17:04:33 -567.200821 36.211950 BFGS: 316 17:04:33 -568.434345 35.629357 BFGS: 317 17:04:34 -569.663517 35.010924 BFGS: 318 17:04:34 -570.865990 34.288411 BFGS: 319 17:04:35 -572.076278 33.513025 BFGS: 320 17:04:35 -573.275392 32.611886 BFGS: 321 17:04:35 -574.502071 31.619382 BFGS: 322 17:04:36 -575.741395 30.449352 BFGS: 323 17:04:36 -577.045319 29.132268 BFGS: 324 17:04:36 -578.368040 27.613147 BFGS: 325 17:04:37 -579.672770 26.046473 BFGS: 326 17:04:37 -580.964883 24.351816 BFGS: 327 17:04:37 -582.299076 22.593907 BFGS: 328 17:04:38 -583.659915 20.831746 BFGS: 329 17:04:38 -585.098117 20.435624 BFGS: 330 17:04:38 -586.561156 19.410713 BFGS: 331 17:04:38 -588.097029 17.467955 BFGS: 332 17:04:39 -589.624908 14.620317 BFGS: 333 17:04:39 -591.210677 9.588570 BFGS: 334 17:04:39 -592.162111 9.883263 BFGS: 335 17:04:40 -592.738618 11.137262 BFGS: 336 17:04:40 -593.346983 11.435423 BFGS: 337 17:04:40 -593.950965 11.569922 BFGS: 338 17:04:40 -594.511679 11.407350 BFGS: 339 17:04:41 -595.040799 11.156730 BFGS: 340 17:04:41 -595.547316 10.803325 BFGS: 341 17:04:41 -596.035169 10.405802 BFGS: 342 17:04:41 -596.507849 9.961434 BFGS: 343 17:04:42 -596.967305 9.495910 BFGS: 344 17:04:42 -597.416299 9.012187 BFGS: 345 17:04:42 -597.855062 9.134236 BFGS: 346 17:04:43 -598.287203 9.513193 BFGS: 347 17:04:43 -598.710533 9.832824 BFGS: 348 17:04:43 -599.129621 10.091357 BFGS: 349 17:04:44 -599.544175 10.315217 BFGS: 350 17:04:44 -599.952774 10.492401 BFGS: 351 17:04:44 -600.359029 10.628360 BFGS: 352 17:04:45 -600.762024 10.723654 BFGS: 353 17:04:45 -601.162926 10.766763 BFGS: 354 17:04:46 -601.561633 10.782738 BFGS: 355 17:04:46 -601.958234 10.755975 BFGS: 356 17:04:46 -602.352633 10.686343 BFGS: 357 17:04:47 -602.745160 10.572730 BFGS: 358 17:04:47 -603.134943 10.420825 BFGS: 359 17:04:47 -603.522481 10.203033 BFGS: 360 17:04:47 -603.907724 9.927743 BFGS: 361 17:04:48 -604.290736 9.586941 BFGS: 362 17:04:48 -604.668877 9.169096 BFGS: 363 17:04:48 -605.045137 8.655956 BFGS: 364 17:04:48 -605.416196 8.030139 BFGS: 365 17:04:49 -605.785076 7.243451 BFGS: 366 17:04:49 -606.150509 6.443099 BFGS: 367 17:04:49 -606.508284 6.372185 BFGS: 368 17:04:50 -606.860769 6.018098 BFGS: 369 17:04:50 -607.070201 5.199959 BFGS: 370 17:04:50 -607.223192 4.208304 BFGS: 371 17:04:50 -607.349855 3.186046 BFGS: 372 17:04:51 -607.443158 2.197559 BFGS: 373 17:04:51 -607.511625 1.337005 BFGS: 374 17:04:51 -607.545091 0.965202 BFGS: 375 17:04:51 -607.588365 0.834075 BFGS: 376 17:04:52 -607.621331 0.467509 BFGS: 377 17:04:52 -607.633790 0.443499 BFGS: 378 17:04:52 -607.637330 0.486438 BFGS: 379 17:04:52 -607.638843 0.469027 BFGS: 380 17:04:53 -607.641094 0.368181 BFGS: 381 17:04:53 -607.642355 0.233667 BFGS: 382 17:04:53 -607.643096 0.221923 BFGS: 383 17:04:53 -607.643558 0.175890 BFGS: 384 17:04:54 -607.643926 0.099601 BFGS: 385 17:04:54 -607.644084 0.026096 BFGS: 386 17:04:54 -607.644109 0.009544 BFGS: 387 17:04:55 -607.644111 0.001799 BFGS: 388 17:04:55 -607.644111 0.000443 BFGS: 389 17:04:55 -607.644111 0.000218 BFGS: 390 17:04:55 -607.644111 0.000084 BFGS: 391 17:04:56 -607.644111 0.000024 BFGS: 392 17:04:56 -607.644111 0.000001 BFGS: 393 17:04:56 -607.644111 0.000000 BFGS: 394 17:04:57 -607.644111 0.000000 BFGS: 395 17:04:57 -607.644111 0.000000 Minimization converged after 395 steps. Maximum force component: 4.31736255047336e-09 eV/Angstrom Maximum stress component: 1.0169659641165349e-09 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [3.38216172e-50 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.38216172e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.24824271e-33 1.00000000e+00 2.50000000e-01] [5.00000000e-01 1.05839781e-11 2.50000000e-01] [0.00000000e+00 1.05839781e-11 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [2.50000000e-01 0.00000000e+00 6.16914939e-01] [7.50000000e-01 1.78287964e-34 8.83085061e-01] [7.50000000e-01 2.28112140e-35 3.83085061e-01] [2.50000000e-01 0.00000000e+00 1.16914939e-01] [2.50000000e-01 7.38607592e-01 8.57752365e-01] [2.50000000e-01 2.61392408e-01 8.57752365e-01] [7.50000000e-01 7.38607592e-01 6.42247635e-01] [7.50000000e-01 2.61392408e-01 6.42247635e-01] [7.50000000e-01 2.61392408e-01 1.42247635e-01] [7.50000000e-01 7.38607592e-01 1.42247635e-01] [2.50000000e-01 2.61392408e-01 3.57752365e-01] [2.50000000e-01 7.38607592e-01 3.57752365e-01]] cellpar = Cell([[4.425418888341834, 2.3340577073142857e-34, 0.0], [2.9541573768428984e-34, 4.52826665575748, 0.0], [0.0, 0.0, 5.00041299426733]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.81656744e-43 4.31736255e-09 0.00000000e+00] [-1.39641598e-29 -4.31736255e-09 5.04912681e-28] [-2.81656744e-43 -4.31736255e-09 -7.88926064e-30] [ 2.79283196e-29 4.31736255e-09 3.90518402e-28] [ 4.18924794e-29 2.20949625e-63 -3.29178826e-09] [ 0.00000000e+00 0.00000000e+00 3.29178826e-09] [ 0.00000000e+00 0.00000000e+00 3.29178826e-09] [ 6.98207990e-30 3.68249375e-64 -3.29178826e-09] [ 1.82514244e-09 3.82472467e-09 2.13799273e-09] [-1.82514244e-09 -3.82472467e-09 2.13799273e-09] [-1.82514244e-09 3.82472467e-09 -2.13799273e-09] [ 1.82514244e-09 -3.82472467e-09 -2.13799273e-09] [-1.82514244e-09 -3.82472467e-09 -2.13799273e-09] [ 1.82514244e-09 3.82472467e-09 -2.13799273e-09] [ 1.82514244e-09 -3.82472467e-09 2.13799273e-09] [-1.82514244e-09 3.82472467e-09 2.13799273e-09]] stress = [-9.52544317e-10 4.84779107e-10 1.01696596e-09 0.00000000e+00 0.00000000e+00 7.87306888e-32] energy per atom = -25.31850460639757 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_54_abcd_f, while relaxed is A2B_oP12_51_abce_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.