element(s): ['Cl', 'O', 'Si'] AFLOW prototype label: A2BC_aP24_2_6i_3i_3i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2002', '1.2909393', '0.74900546', '78.0027', '73.4856', '77.971', '0.54928235', '0.63205028', '0.25803969', '0.67967856', '0.67772518', '0.75235359', '0.29997796', '0.060124997', '0.73982472', '0.19050576', '0.0011125745', '0.24718965', '0.14772968', '0.69470037', '0.67865961', '0.021560467', '0.63226915', '0.18278214', '0.43960818', '0.84775569', '0.98755441', '0.15396227', '0.85024099', '0.96918072', '0.35162579', '0.65174003', '0.96806353', '0.4945621', '0.70677929', '0.99015392', '0.27343002', '0.93128882', '0.98518605', '0.1766726', '0.71159503', '0.95159921'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.54928235 0.63205028 0.25803969] [0.67967856 0.67772518 0.75235359] [0.29997796 0.060125 0.73982472] [0.19050576 0.00111257 0.24718965] [0.14772968 0.69470037 0.67865961] [0.02156047 0.63226915 0.18278214] [0.43960818 0.84775569 0.98755441] [0.15396227 0.85024099 0.96918072] [0.35162579 0.65174003 0.96806353] [0.4945621 0.70677929 0.99015392] [0.27343002 0.93128882 0.98518605] [0.1766726 0.71159503 0.95159921]] spacegroup = 2 cell = [[9.2002, 0, 0], [2.4752261190363, 11.616109902615, 0], [1.9588102557374, 1.0471659646056, 6.523219053856]] ========================================= Step Time Energy fmax BFGS: 0 17:02:04 -102.624348 20.544508 BFGS: 1 17:02:05 -111.421965 10.261450 BFGS: 2 17:02:05 -116.682251 9.731900 BFGS: 3 17:02:06 -118.048237 13.098174 BFGS: 4 17:02:06 -119.968520 6.854869 BFGS: 5 17:02:06 -120.971076 3.695336 BFGS: 6 17:02:07 -121.829470 3.280191 BFGS: 7 17:02:07 -122.590923 3.917652 BFGS: 8 17:02:08 -123.452257 4.723366 BFGS: 9 17:02:08 -124.424974 5.812661 BFGS: 10 17:02:09 -125.528272 6.841602 BFGS: 11 17:02:09 -126.664145 7.561928 BFGS: 12 17:02:09 -127.830773 8.132938 BFGS: 13 17:02:10 -129.015056 8.446495 BFGS: 14 17:02:10 -130.202477 8.517456 BFGS: 15 17:02:10 -131.362656 8.266423 BFGS: 16 17:02:12 -132.456935 8.527891 BFGS: 17 17:02:13 -133.452183 8.737805 BFGS: 18 17:02:14 -134.346530 8.833326 BFGS: 19 17:02:14 -135.179452 8.822483 BFGS: 20 17:02:15 -136.004584 8.712489 BFGS: 21 17:02:16 -136.856090 8.506099 BFGS: 22 17:02:16 -137.746971 8.210698 BFGS: 23 17:02:17 -138.670025 7.851348 BFGS: 24 17:02:17 -139.627546 7.454396 BFGS: 25 17:02:18 -140.616516 7.043972 BFGS: 26 17:02:18 -141.620704 6.623172 BFGS: 27 17:02:18 -142.609090 6.144429 BFGS: 28 17:02:18 -143.460677 5.728905 BFGS: 29 17:02:19 -145.312651 5.688780 BFGS: 30 17:02:20 -147.004735 5.623419 BFGS: 31 17:02:20 -148.985310 5.603131 BFGS: 32 17:02:22 -150.732422 5.636527 BFGS: 33 17:02:23 -152.420256 5.394239 BFGS: 34 17:02:23 -153.972864 5.553831 BFGS: 35 17:02:24 -155.499648 5.533160 BFGS: 36 17:02:24 -156.804894 6.087224 BFGS: 37 17:02:25 -158.093475 6.562128 BFGS: 38 17:02:25 -159.360546 6.608792 BFGS: 39 17:02:26 -160.566337 5.947400 BFGS: 40 17:02:26 -161.693953 5.876838 BFGS: 41 17:02:27 -162.801876 5.560639 BFGS: 42 17:02:27 -163.957095 4.946402 BFGS: 43 17:02:28 -165.140600 6.063420 BFGS: 44 17:02:28 -166.335244 7.811337 BFGS: 45 17:02:28 -167.526149 9.880067 BFGS: 46 17:02:28 -168.694690 12.133787 BFGS: 47 17:02:28 -169.794348 14.404722 BFGS: 48 17:02:28 -170.794505 16.601527 BFGS: 49 17:02:29 -171.696614 18.563884 BFGS: 50 17:02:29 -172.548654 20.391341 BFGS: 51 17:02:29 -173.380881 22.090653 BFGS: 52 17:02:29 -174.207808 23.686260 BFGS: 53 17:02:30 -175.031854 25.189457 BFGS: 54 17:02:30 -175.856140 26.529319 BFGS: 55 17:02:30 -176.688698 27.711414 BFGS: 56 17:02:30 -177.544392 28.626090 BFGS: 57 17:02:30 -178.438952 29.354874 BFGS: 58 17:02:30 -179.408391 29.580057 BFGS: 59 17:02:30 -180.460575 29.878826 BFGS: 60 17:02:30 -181.632663 29.255412 BFGS: 61 17:02:30 -182.860022 29.076156 BFGS: 62 17:02:30 -184.160464 28.214344 BFGS: 63 17:02:30 -185.495783 27.374932 BFGS: 64 17:02:30 -186.869824 26.461747 BFGS: 65 17:02:30 -188.288895 25.814550 BFGS: 66 17:02:30 -189.754299 25.358272 BFGS: 67 17:02:30 -191.270414 25.322593 BFGS: 68 17:02:30 -192.819608 25.415348 BFGS: 69 17:02:30 -194.393232 25.992990 BFGS: 70 17:02:31 -195.974324 26.822749 BFGS: 71 17:02:31 -197.533217 28.108190 BFGS: 72 17:02:31 -199.051472 29.194330 BFGS: 73 17:02:31 -200.494435 31.072293 BFGS: 74 17:02:32 -201.816297 31.557187 BFGS: 75 17:02:32 -203.062094 33.521051 BFGS: 76 17:02:32 -204.290736 34.167023 BFGS: 77 17:02:32 -205.577496 35.405806 BFGS: 78 17:02:32 -206.910594 36.616314 BFGS: 79 17:02:33 -208.265715 37.965605 BFGS: 80 17:02:33 -209.628719 39.377797 BFGS: 81 17:02:34 -210.993812 40.769772 BFGS: 82 17:02:34 -212.357726 42.062270 BFGS: 83 17:02:35 -213.720975 43.273254 BFGS: 84 17:02:36 -215.083255 44.393928 BFGS: 85 17:02:36 -216.446561 45.488003 BFGS: 86 17:02:37 -217.810327 46.479703 BFGS: 87 17:02:38 -219.173994 47.414819 BFGS: 88 17:02:39 -220.535387 48.126447 BFGS: 89 17:02:40 -221.889303 48.671906 BFGS: 90 17:02:40 -223.228911 48.794879 BFGS: 91 17:02:40 -224.545817 48.589551 BFGS: 92 17:02:41 -225.827170 47.815604 BFGS: 93 17:02:41 -227.063068 46.633185 BFGS: 94 17:02:41 -228.249017 45.049389 BFGS: 95 17:02:41 -229.387388 43.239372 BFGS: 96 17:02:42 -230.495986 41.419453 BFGS: 97 17:02:42 -231.591664 39.567148 BFGS: 98 17:02:42 -232.690911 37.878060 BFGS: 99 17:02:42 -233.800922 36.192356 BFGS: 100 17:02:42 -234.923692 34.608154 BFGS: 101 17:02:42 -236.058901 33.013295 BFGS: 102 17:02:42 -237.204574 31.462761 BFGS: 103 17:02:42 -238.359834 29.915600 BFGS: 104 17:02:42 -239.524712 28.401650 BFGS: 105 17:02:42 -240.699710 26.909343 BFGS: 106 17:02:42 -241.885954 25.458648 BFGS: 107 17:02:42 -243.082899 24.050892 BFGS: 108 17:02:42 -244.287303 22.684820 BFGS: 109 17:02:42 -245.489469 21.367775 BFGS: 110 17:02:42 -246.688943 20.106602 BFGS: 111 17:02:42 -247.883529 18.909273 BFGS: 112 17:02:42 -249.070893 17.773634 BFGS: 113 17:02:42 -250.247781 16.705092 BFGS: 114 17:02:42 -251.411781 15.702907 BFGS: 115 17:02:42 -252.564431 14.761189 BFGS: 116 17:02:43 -253.706883 14.438028 BFGS: 117 17:02:43 -254.846000 14.501413 BFGS: 118 17:02:43 -255.983577 14.555570 BFGS: 119 17:02:43 -257.122797 14.600546 BFGS: 120 17:02:43 -258.270119 14.638892 BFGS: 121 17:02:43 -259.428699 14.671839 BFGS: 122 17:02:43 -260.603391 14.697669 BFGS: 123 17:02:43 -261.800290 14.709942 BFGS: 124 17:02:44 -263.023974 14.708407 BFGS: 125 17:02:44 -264.213646 14.685835 BFGS: 126 17:02:45 -265.368647 14.642216 BFGS: 127 17:02:46 -266.492842 14.580231 BFGS: 128 17:02:46 -267.591056 14.497723 BFGS: 129 17:02:46 -268.671470 14.405146 BFGS: 130 17:02:46 -269.738780 14.294008 BFGS: 131 17:02:46 -270.797236 14.176347 BFGS: 132 17:02:46 -271.846410 14.044152 BFGS: 133 17:02:47 -272.885222 13.900249 BFGS: 134 17:02:47 -273.910133 13.740855 BFGS: 135 17:02:47 -274.917041 13.572975 BFGS: 136 17:02:47 -275.899824 13.409447 BFGS: 137 17:02:47 -276.855511 13.337708 BFGS: 138 17:02:47 -277.780910 13.259791 BFGS: 139 17:02:47 -278.677818 13.181970 BFGS: 140 17:02:47 -279.546910 13.103395 BFGS: 141 17:02:47 -280.392027 13.027586 BFGS: 142 17:02:48 -281.212650 12.945398 BFGS: 143 17:02:48 -282.013694 12.866743 BFGS: 144 17:02:50 -282.792752 12.772713 BFGS: 145 17:02:50 -283.556274 12.688228 BFGS: 146 17:02:52 -284.299806 12.579374 BFGS: 147 17:02:53 -285.031824 12.490334 BFGS: 148 17:02:53 -285.746179 12.371213 BFGS: 149 17:02:53 -286.454098 12.281168 BFGS: 150 17:02:54 -287.148036 12.160722 BFGS: 151 17:02:54 -287.838952 12.069976 BFGS: 152 17:02:54 -288.522084 11.961560 BFGS: 153 17:02:55 -289.204994 11.874854 BFGS: 154 17:02:55 -289.885961 11.790911 BFGS: 155 17:02:56 -290.569927 11.718945 BFGS: 156 17:02:56 -291.255973 11.665326 BFGS: 157 17:02:57 -291.946691 11.609401 BFGS: 158 17:02:57 -292.640891 11.573514 BFGS: 159 17:02:57 -293.337822 11.533906 BFGS: 160 17:02:57 -294.035782 11.499604 BFGS: 161 17:02:57 -294.733898 11.459690 BFGS: 162 17:02:58 -295.432782 11.425938 BFGS: 163 17:02:58 -296.131084 11.384493 BFGS: 164 17:02:58 -296.829862 11.352895 BFGS: 165 17:02:58 -297.527209 11.302114 BFGS: 166 17:02:58 -298.225255 11.270713 BFGS: 167 17:02:58 -298.920549 11.210073 BFGS: 168 17:02:59 -299.617946 11.604045 BFGS: 169 17:02:59 -300.311377 11.987779 BFGS: 170 17:02:59 -301.007769 12.432739 BFGS: 171 17:02:59 -301.700248 12.839148 BFGS: 172 17:03:00 -302.396516 13.303724 BFGS: 173 17:03:00 -303.090012 13.742017 BFGS: 174 17:03:00 -303.786383 14.218595 BFGS: 175 17:03:00 -304.480784 14.683997 BFGS: 176 17:03:00 -305.177937 15.169799 BFGS: 177 17:03:00 -305.871362 15.658219 BFGS: 178 17:03:00 -306.567534 16.144501 BFGS: 179 17:03:00 -307.255456 16.658946 BFGS: 180 17:03:00 -307.947538 17.125740 BFGS: 181 17:03:00 -308.623683 17.668720 BFGS: 182 17:03:01 -309.303491 18.127179 BFGS: 183 17:03:01 -309.969179 18.654477 BFGS: 184 17:03:01 -310.631877 19.127605 BFGS: 185 17:03:02 -311.286592 19.627948 BFGS: 186 17:03:02 -311.932471 20.106677 BFGS: 187 17:03:02 -312.571050 20.580594 BFGS: 188 17:03:03 -313.197640 21.047510 BFGS: 189 17:03:04 -313.812492 21.493409 BFGS: 190 17:03:05 -314.416126 21.930642 BFGS: 191 17:03:05 -315.004044 22.349652 BFGS: 192 17:03:06 -315.582845 22.749023 BFGS: 193 17:03:07 -316.146689 23.138038 BFGS: 194 17:03:07 -316.703731 23.500385 BFGS: 195 17:03:07 -317.251988 23.865420 BFGS: 196 17:03:07 -317.796467 24.213830 BFGS: 197 17:03:07 -318.341544 24.558865 BFGS: 198 17:03:07 -318.890916 24.902648 BFGS: 199 17:03:07 -319.443767 25.244516 BFGS: 200 17:03:07 -320.005285 25.588656 BFGS: 201 17:03:07 -320.569079 25.914262 BFGS: 202 17:03:07 -321.161565 26.332142 BFGS: 203 17:03:08 -321.747685 26.686283 BFGS: 204 17:03:08 -322.345295 27.004404 BFGS: 205 17:03:09 -322.955726 27.325789 BFGS: 206 17:03:09 -323.580791 27.628664 BFGS: 207 17:03:09 -324.221017 27.943102 BFGS: 208 17:03:09 -324.878240 28.215311 BFGS: 209 17:03:09 -325.551565 28.534746 BFGS: 210 17:03:10 -326.244765 28.673511 BFGS: 211 17:03:10 -326.934887 28.746353 BFGS: 212 17:03:11 -327.668460 29.071911 BFGS: 213 17:03:11 -328.398880 29.631453 BFGS: 214 17:03:11 -329.177650 29.630201 BFGS: 215 17:03:11 -329.955954 29.624472 BFGS: 216 17:03:11 -330.732989 29.610509 BFGS: 217 17:03:11 -331.508097 29.576445 BFGS: 218 17:03:12 -332.280027 29.518362 BFGS: 219 17:03:12 -333.048237 29.430102 BFGS: 220 17:03:13 -333.812505 29.328781 BFGS: 221 17:03:14 -334.573977 29.183090 BFGS: 222 17:03:14 -335.332681 29.043206 BFGS: 223 17:03:15 -336.091787 28.865577 BFGS: 224 17:03:16 -336.852556 28.696486 BFGS: 225 17:03:18 -337.616613 28.510884 BFGS: 226 17:03:18 -338.384186 28.341957 BFGS: 227 17:03:19 -339.156593 28.168914 BFGS: 228 17:03:20 -339.931092 28.015541 BFGS: 229 17:03:21 -340.709553 27.869811 BFGS: 230 17:03:22 -341.490335 27.743120 BFGS: 231 17:03:23 -342.273766 27.640319 BFGS: 232 17:03:23 -343.059172 27.545473 BFGS: 233 17:03:23 -343.846634 27.505578 BFGS: 234 17:03:23 -344.635096 27.450884 BFGS: 235 17:03:23 -345.425522 27.487594 BFGS: 236 17:03:24 -346.214902 27.503147 BFGS: 237 17:03:25 -347.008433 27.615073 BFGS: 238 17:03:25 -347.795427 27.740445 BFGS: 239 17:03:26 -348.590618 29.255347 BFGS: 240 17:03:26 -349.373173 30.840495 BFGS: 241 17:03:26 -350.164357 32.476270 BFGS: 242 17:03:26 -350.945439 34.132318 BFGS: 243 17:03:26 -351.729393 35.657028 BFGS: 244 17:03:26 -352.508265 37.314480 BFGS: 245 17:03:26 -353.284482 38.643474 BFGS: 246 17:03:26 -354.060021 40.194831 BFGS: 247 17:03:27 -354.831371 41.349500 BFGS: 248 17:03:27 -355.606869 42.605217 BFGS: 249 17:03:27 -356.383564 43.574577 BFGS: 250 17:03:27 -357.167891 44.509878 BFGS: 251 17:03:27 -357.958140 45.233717 BFGS: 252 17:03:27 -358.758111 45.885210 BFGS: 253 17:03:27 -359.567082 46.386193 BFGS: 254 17:03:27 -360.385855 46.812928 BFGS: 255 17:03:28 -361.214820 47.114893 BFGS: 256 17:03:28 -362.057059 47.368492 BFGS: 257 17:03:29 -362.908638 47.498899 BFGS: 258 17:03:30 -363.774578 47.613183 BFGS: 259 17:03:30 -364.655384 47.568615 BFGS: 260 17:03:32 -365.553722 47.593693 BFGS: 261 17:03:32 -366.469209 47.355952 BFGS: 262 17:03:34 -367.404608 47.353843 BFGS: 263 17:03:35 -368.358973 46.942804 BFGS: 264 17:03:35 -369.335007 46.875263 BFGS: 265 17:03:35 -370.331853 46.434686 BFGS: 266 17:03:35 -371.352324 46.238689 BFGS: 267 17:03:35 -372.394577 45.814991 BFGS: 268 17:03:36 -373.458984 45.532376 BFGS: 269 17:03:36 -374.545572 45.105649 BFGS: 270 17:03:36 -375.656279 44.784553 BFGS: 271 17:03:37 -376.789373 44.343979 BFGS: 272 17:03:37 -377.951089 44.010129 BFGS: 273 17:03:37 -379.141697 43.537934 BFGS: 274 17:03:37 -380.375559 43.216616 BFGS: 275 17:03:37 -381.659425 42.684154 BFGS: 276 17:03:37 -383.023012 42.402571 BFGS: 277 17:03:38 -384.452779 41.766007 BFGS: 278 17:03:39 -385.933750 41.504706 BFGS: 279 17:03:39 -387.383638 40.858110 BFGS: 280 17:03:41 -388.903252 40.421532 BFGS: 281 17:03:42 -390.417000 39.833699 BFGS: 282 17:03:42 -391.971299 39.145946 BFGS: 283 17:03:43 -393.542316 38.455385 BFGS: 284 17:03:44 -395.135635 37.583094 BFGS: 285 17:03:45 -396.746952 36.683992 BFGS: 286 17:03:45 -398.372643 35.619638 BFGS: 287 17:03:45 -400.003922 34.502854 BFGS: 288 17:03:46 -401.596896 33.269217 BFGS: 289 17:03:46 -403.169570 32.658288 BFGS: 290 17:03:46 -404.729011 32.321768 BFGS: 291 17:03:46 -406.319544 31.785755 BFGS: 292 17:03:47 -407.954570 31.307940 BFGS: 293 17:03:48 -409.564970 30.634024 BFGS: 294 17:03:48 -411.094072 30.069060 BFGS: 295 17:03:48 -412.586211 29.637771 BFGS: 296 17:03:48 -414.012771 29.593846 BFGS: 297 17:03:49 -415.400040 29.710726 BFGS: 298 17:03:49 -416.752111 30.187505 BFGS: 299 17:03:49 -418.060882 29.435642 BFGS: 300 17:03:49 -419.358114 29.922998 BFGS: 301 17:03:50 -420.617898 29.333345 BFGS: 302 17:03:50 -421.868234 29.235358 BFGS: 303 17:03:50 -423.093468 28.779403 BFGS: 304 17:03:51 -424.311746 28.386604 BFGS: 305 17:03:51 -425.512684 27.918649 BFGS: 306 17:03:52 -426.711396 27.348805 BFGS: 307 17:03:53 -427.904091 26.812219 BFGS: 308 17:03:54 -429.104433 26.073487 BFGS: 309 17:03:54 -430.306751 25.424125 BFGS: 310 17:03:56 -431.524593 24.552318 BFGS: 311 17:03:57 -432.756716 23.748039 BFGS: 312 17:03:58 -434.009599 22.806515 BFGS: 313 17:03:58 -435.287559 21.769475 BFGS: 314 17:04:00 -436.591661 21.598557 BFGS: 315 17:04:01 -437.937804 21.499361 BFGS: 316 17:04:02 -439.327345 21.124986 BFGS: 317 17:04:03 -440.764472 20.684717 BFGS: 318 17:04:03 -442.262652 19.930542 BFGS: 319 17:04:05 -443.742411 19.240472 BFGS: 320 17:04:06 -445.113679 18.870830 BFGS: 321 17:04:08 -446.427573 18.667495 BFGS: 322 17:04:09 -447.701620 18.405937 BFGS: 323 17:04:10 -448.958169 18.215412 BFGS: 324 17:04:11 -450.201249 18.017995 BFGS: 325 17:04:12 -451.441692 17.853218 BFGS: 326 17:04:13 -452.679495 17.706045 BFGS: 327 17:04:14 -453.919638 17.564113 BFGS: 328 17:04:15 -455.160846 17.433440 BFGS: 329 17:04:16 -456.404829 17.303553 BFGS: 330 17:04:17 -457.650226 17.170218 BFGS: 331 17:04:18 -458.897425 17.031145 BFGS: 332 17:04:20 -460.145089 16.880906 BFGS: 333 17:04:21 -461.394924 17.328821 BFGS: 334 17:04:22 -462.644425 17.939653 BFGS: 335 17:04:22 -463.892966 18.541154 BFGS: 336 17:04:24 -465.140766 19.116254 BFGS: 337 17:04:25 -466.385856 19.681583 BFGS: 338 17:04:26 -467.628376 20.210609 BFGS: 339 17:04:27 -468.866578 20.717252 BFGS: 340 17:04:27 -470.099341 21.160254 BFGS: 341 17:04:28 -471.326472 21.602513 BFGS: 342 17:04:28 -472.545218 21.923018 BFGS: 343 17:04:28 -473.756012 22.305427 BFGS: 344 17:04:29 -474.954474 22.421721 BFGS: 345 17:04:30 -476.142515 22.816086 BFGS: 346 17:04:31 -477.315567 22.562988 BFGS: 347 17:04:31 -478.477639 23.075511 BFGS: 348 17:04:31 -479.621599 22.493990 BFGS: 349 17:04:31 -480.753455 22.782154 BFGS: 350 17:04:31 -481.871037 22.194342 BFGS: 351 17:04:31 -482.977299 22.242959 BFGS: 352 17:04:31 -484.075197 22.511307 BFGS: 353 17:04:31 -485.164933 22.809119 BFGS: 354 17:04:32 -486.251057 23.074404 BFGS: 355 17:04:32 -487.339073 23.366546 BFGS: 356 17:04:32 -488.433312 23.601913 BFGS: 357 17:04:32 -489.543042 23.885468 BFGS: 358 17:04:32 -490.651155 24.058334 BFGS: 359 17:04:32 -491.755195 24.293497 BFGS: 360 17:04:33 -492.863584 24.399360 BFGS: 361 17:04:33 -493.981989 24.568357 BFGS: 362 17:04:33 -495.111597 24.626431 BFGS: 363 17:04:33 -496.257070 24.720280 BFGS: 364 17:04:33 -497.416699 24.726812 BFGS: 365 17:04:34 -498.591672 24.747161 BFGS: 366 17:04:34 -499.777390 24.686888 BFGS: 367 17:04:35 -500.974318 24.620749 BFGS: 368 17:04:35 -502.175148 24.467398 BFGS: 369 17:04:36 -503.374487 24.293466 BFGS: 370 17:04:36 -504.569363 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BFGS: 810 17:07:38 -721.312029 27.418545 BFGS: 811 17:07:39 -721.719247 30.050125 BFGS: 812 17:07:39 -722.110032 32.604260 BFGS: 813 17:07:39 -722.493479 34.955475 BFGS: 814 17:07:40 -722.879248 37.149490 BFGS: 815 17:07:40 -723.277808 39.021468 BFGS: 816 17:07:40 -723.696466 40.731961 BFGS: 817 17:07:41 -724.139620 41.998919 BFGS: 818 17:07:41 -724.610790 43.238191 BFGS: 819 17:07:41 -725.107608 43.872556 BFGS: 820 17:07:42 -725.633359 44.713357 BFGS: 821 17:07:42 -726.178141 44.809607 BFGS: 822 17:07:42 -726.750609 45.183426 BFGS: 823 17:07:43 -727.337887 44.979451 BFGS: 824 17:07:43 -727.948245 44.862104 BFGS: 825 17:07:43 -728.572119 44.420849 BFGS: 826 17:07:43 -729.198609 43.941994 BFGS: 827 17:07:43 -729.824642 43.301181 BFGS: 828 17:07:43 -730.445771 42.596923 BFGS: 829 17:07:43 -731.064060 41.812361 BFGS: 830 17:07:43 -731.674717 40.964228 BFGS: 831 17:07:44 -732.281083 40.082235 BFGS: 832 17:07:44 -732.879354 39.149484 BFGS: 833 17:07:44 -733.471004 38.199459 BFGS: 834 17:07:44 -734.055765 37.221930 BFGS: 835 17:07:44 -734.632713 36.218981 BFGS: 836 17:07:44 -735.204261 35.208692 BFGS: 837 17:07:44 -735.767148 34.169199 BFGS: 838 17:07:44 -736.326265 33.129052 BFGS: 839 17:07:44 -736.875762 32.056567 BFGS: 840 17:07:44 -737.424431 30.993524 BFGS: 841 17:07:44 -737.958910 29.887868 BFGS: 842 17:07:45 -738.499143 28.821787 BFGS: 843 17:07:45 -739.018623 27.670272 BFGS: 844 17:07:45 -739.551798 26.576224 BFGS: 845 17:07:45 -740.059939 25.381803 BFGS: 846 17:07:45 -740.581864 24.241479 BFGS: 847 17:07:45 -741.083819 23.020611 BFGS: 848 17:07:45 -741.594105 21.822822 BFGS: 849 17:07:45 -742.089829 20.574476 BFGS: 850 17:07:45 -742.590204 19.315111 BFGS: 851 17:07:45 -743.079109 18.051485 BFGS: 852 17:07:45 -743.570541 16.745367 BFGS: 853 17:07:45 -744.051719 15.471346 BFGS: 854 17:07:46 -744.537129 14.111183 BFGS: 855 17:07:47 -745.011290 13.037684 BFGS: 856 17:07:47 -745.491348 13.379942 BFGS: 857 17:07:48 -745.958735 13.773104 BFGS: 858 17:07:49 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1032 17:08:56 -766.018805 1.434245 BFGS: 1033 17:08:57 -766.022691 1.485442 BFGS: 1034 17:08:57 -766.026692 1.529939 BFGS: 1035 17:08:58 -766.031080 1.566570 BFGS: 1036 17:08:58 -766.036217 1.591902 BFGS: 1037 17:08:58 -766.042839 1.599197 BFGS: 1038 17:08:58 -766.051762 1.574000 BFGS: 1039 17:08:58 -766.059393 1.496479 BFGS: 1040 17:08:58 -766.069433 1.515171 BFGS: 1041 17:08:59 -766.076279 1.492278 BFGS: 1042 17:08:59 -766.083392 1.574980 BFGS: 1043 17:08:59 -766.092846 1.725048 BFGS: 1044 17:08:59 -766.104861 1.764722 BFGS: 1045 17:08:59 -766.119571 1.742288 BFGS: 1046 17:08:59 -766.129231 1.662726 BFGS: 1047 17:08:59 -766.137892 1.586501 BFGS: 1048 17:08:59 -766.146202 1.504603 BFGS: 1049 17:08:59 -766.154223 1.539772 BFGS: 1050 17:09:00 -766.161914 1.590813 BFGS: 1051 17:09:00 -766.169192 1.645992 BFGS: 1052 17:09:00 -766.175935 1.710179 BFGS: 1053 17:09:00 -766.181856 1.769791 BFGS: 1054 17:09:00 -766.186925 1.837162 BFGS: 1055 17:09:00 -766.191008 1.911519 BFGS: 1056 17:09:00 -766.193223 1.946550 BFGS: 1057 17:09:00 -766.196099 1.947863 BFGS: 1058 17:09:00 -766.200246 1.893985 BFGS: 1059 17:09:01 -766.203233 1.822658 BFGS: 1060 17:09:01 -766.206047 1.738686 BFGS: 1061 17:09:01 -766.208927 1.654107 BFGS: 1062 17:09:01 -766.212530 1.553311 BFGS: 1063 17:09:01 -766.218268 1.419043 BFGS: 1064 17:09:01 -766.228417 1.228817 BFGS: 1065 17:09:01 -766.243843 1.006701 BFGS: 1066 17:09:01 -766.253269 0.906559 BFGS: 1067 17:09:01 -766.261520 0.829710 BFGS: 1068 17:09:02 -766.269438 0.758201 BFGS: 1069 17:09:02 -766.276837 0.674918 BFGS: 1070 17:09:02 -766.283818 0.579721 BFGS: 1071 17:09:02 -766.290034 0.470052 BFGS: 1072 17:09:03 -766.295133 0.340226 BFGS: 1073 17:09:03 -766.298592 0.203265 BFGS: 1074 17:09:03 -766.299679 0.082586 BFGS: 1075 17:09:03 -766.299816 0.078249 BFGS: 1076 17:09:04 -766.299968 0.077973 BFGS: 1077 17:09:04 -766.299979 0.077646 BFGS: 1078 17:09:04 -766.299985 0.077280 BFGS: 1079 17:09:05 -766.299988 0.077376 BFGS: 1080 17:09:05 -766.299993 0.078520 BFGS: 1081 17:09:06 -766.299998 0.079088 BFGS: 1082 17:09:06 -766.300009 0.080374 BFGS: 1083 17:09:07 -766.300027 0.080220 BFGS: 1084 17:09:07 -766.300062 0.077487 BFGS: 1085 17:09:08 -766.300133 0.069648 BFGS: 1086 17:09:09 -766.300262 0.082682 BFGS: 1087 17:09:09 -766.300453 0.082368 BFGS: 1088 17:09:10 -766.300639 0.072285 BFGS: 1089 17:09:10 -766.300735 0.049273 BFGS: 1090 17:09:10 -766.300761 0.022514 BFGS: 1091 17:09:10 -766.300767 0.012802 BFGS: 1092 17:09:10 -766.300769 0.006627 BFGS: 1093 17:09:11 -766.300770 0.002964 BFGS: 1094 17:09:11 -766.300770 0.001017 BFGS: 1095 17:09:11 -766.300770 0.000491 BFGS: 1096 17:09:11 -766.300770 0.000262 BFGS: 1097 17:09:12 -766.300770 0.000215 BFGS: 1098 17:09:12 -766.300770 0.000124 BFGS: 1099 17:09:12 -766.300770 0.000056 BFGS: 1100 17:09:12 -766.300770 0.000018 BFGS: 1101 17:09:12 -766.300770 0.000008 BFGS: 1102 17:09:12 -766.300770 0.000004 BFGS: 1103 17:09:13 -766.300770 0.000001 BFGS: 1104 17:09:13 -766.300770 0.000001 BFGS: 1105 17:09:13 -766.300770 0.000000 BFGS: 1106 17:09:13 -766.300770 0.000000 BFGS: 1107 17:09:13 -766.300770 0.000000 BFGS: 1108 17:09:13 -766.300770 0.000000 BFGS: 1109 17:09:13 -766.300770 0.000000 BFGS: 1110 17:09:14 -766.300770 0.000000 BFGS: 1111 17:09:14 -766.300770 0.000000 BFGS: 1112 17:09:14 -766.300770 0.000000 BFGS: 1113 17:09:14 -766.300770 0.000000 BFGS: 1114 17:09:15 -766.300770 0.000000 BFGS: 1115 17:09:15 -766.300770 0.000000 BFGS: 1116 17:09:15 -766.300770 0.000000 BFGS: 1117 17:09:15 -766.300770 0.000000 Minimization converged after 1117 steps. Maximum force component: 1.608698225021369e-08 eV/Angstrom Maximum stress component: 3.312142583262579e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.83809869 0.2416192 0.30007221] [0.16190131 0.7583808 0.69992779] [0.87797216 0.50399522 0.26326271] [0.12202784 0.49600478 0.73673729] [0.40543935 0.90317009 0.91097409] [0.59456065 0.09682991 0.08902591] [0.22211769 0.72950769 0.42381594] [0.77788231 0.27049231 0.57618406] [0.70205933 0.96980102 0.44523935] [0.29794067 0.03019898 0.55476065] [0.2277238 0.37786529 0.1040659 ] [0.7722762 0.62213471 0.8959341 ] [0.03315781 0.29757331 0.70824878] [0.96684219 0.70242669 0.29175122] [0.97024709 0.9454021 0.8457409 ] [0.02975291 0.0545979 0.1542591 ] [0.51118679 0.62757974 0.07586246] [0.48881321 0.37242026 0.92413754] [0.65691273 0.7140136 0.48883594] [0.34308727 0.2859864 0.51116406] [0.16500036 0.09306586 0.06996098] [0.83499964 0.90693414 0.93003902] [0.35422182 0.62140541 0.17097386] [0.64577818 0.37859459 0.82902614]] cellpar = Cell([[4.897420199512195, 2.2190982838287607, -5.951129218544387], [0.2582868423804459, 3.612564728701285, -4.870538304408627], [-1.51087103708388, 2.0563148925049033, 5.344802901316986]]) forces = [[ 1.34885716e-08 -7.32052218e-09 7.85877329e-09] [-1.34885716e-08 7.32052218e-09 -7.85877329e-09] [ 6.07458450e-09 -2.99483882e-09 -2.46964104e-09] [-6.07458450e-09 2.99483882e-09 2.46964104e-09] [ 3.69360995e-09 2.85425146e-09 3.67183490e-09] [-3.69360995e-09 -2.85425146e-09 -3.67183490e-09] [-5.07940327e-09 4.83131420e-09 -8.04075590e-09] [ 5.07940327e-09 -4.83131420e-09 8.04075590e-09] [-1.74748425e-09 1.15325995e-08 2.46889294e-09] [ 1.74748425e-09 -1.15325995e-08 -2.46889294e-09] [-1.21137365e-09 -1.70708153e-09 3.80912534e-09] [ 1.21137365e-09 1.70708153e-09 -3.80912534e-09] [ 2.48061050e-09 4.57458417e-09 -1.20020346e-09] [-2.48061050e-09 -4.57458417e-09 1.20020346e-09] [-5.28354803e-10 -5.85331792e-09 -2.72433008e-09] [ 5.28354803e-10 5.85331792e-09 2.72433008e-09] [-1.60869823e-08 1.32827601e-08 -7.16675318e-09] [ 1.60869823e-08 -1.32827601e-08 7.16675318e-09] [ 8.25483268e-09 1.57303158e-10 3.87006142e-09] [-8.25483268e-09 -1.57303158e-10 -3.87006142e-09] [ 1.57779032e-09 -2.87752642e-10 -2.53107599e-09] [-1.57779032e-09 2.87752642e-10 2.53107599e-09] [-1.74451297e-09 -3.61032279e-09 -4.84661526e-09] [ 1.74451297e-09 3.61032279e-09 4.84661526e-09]] stress = [ 3.66988964e-11 1.21407174e-10 -3.31214258e-10 7.40648444e-12 -8.25280877e-11 3.25601522e-10] energy per atom = -31.92919874345382 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0