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 16:03:43 -102.624348 20.5445 BFGS: 1 16:03:43 -111.421965 10.2614 BFGS: 2 16:03:43 -116.682251 9.7319 BFGS: 3 16:03:43 -118.048237 13.0982 BFGS: 4 16:03:43 -119.968520 6.8549 BFGS: 5 16:03:43 -120.971076 3.6953 BFGS: 6 16:03:43 -121.829470 3.2802 BFGS: 7 16:03:43 -122.590923 3.9177 BFGS: 8 16:03:43 -123.452257 4.7234 BFGS: 9 16:03:43 -124.424974 5.8127 BFGS: 10 16:03:43 -125.528272 6.8416 BFGS: 11 16:03:43 -126.664145 7.5619 BFGS: 12 16:03:43 -127.830773 8.1329 BFGS: 13 16:03:43 -129.015056 8.4465 BFGS: 14 16:03:43 -130.202477 8.5175 BFGS: 15 16:03:43 -131.362656 8.2664 BFGS: 16 16:03:43 -132.456935 8.5279 BFGS: 17 16:03:43 -133.452183 8.7378 BFGS: 18 16:03:43 -134.346530 8.8333 BFGS: 19 16:03:43 -135.179452 8.8225 BFGS: 20 16:03:43 -136.004584 8.7125 BFGS: 21 16:03:43 -136.856090 8.5061 BFGS: 22 16:03:43 -137.746971 8.2107 BFGS: 23 16:03:43 -138.670025 7.8513 BFGS: 24 16:03:43 -139.627546 7.4544 BFGS: 25 16:03:43 -140.616516 7.0440 BFGS: 26 16:03:43 -141.620704 6.6232 BFGS: 27 16:03:43 -142.609090 6.1444 BFGS: 28 16:03:43 -143.460677 5.7289 BFGS: 29 16:03:43 -145.312651 5.6888 BFGS: 30 16:03:43 -147.004735 5.6234 BFGS: 31 16:03:43 -148.985310 5.6031 BFGS: 32 16:03:43 -150.732422 5.6365 BFGS: 33 16:03:43 -152.420256 5.3942 BFGS: 34 16:03:43 -153.972864 5.5538 BFGS: 35 16:03:43 -155.499648 5.5332 BFGS: 36 16:03:43 -156.804894 6.0872 BFGS: 37 16:03:43 -158.093475 6.5621 BFGS: 38 16:03:43 -159.360546 6.6088 BFGS: 39 16:03:43 -160.566337 5.9474 BFGS: 40 16:03:43 -161.693953 5.8768 BFGS: 41 16:03:43 -162.801876 5.5606 BFGS: 42 16:03:43 -163.957095 4.9464 BFGS: 43 16:03:43 -165.140600 6.0634 BFGS: 44 16:03:43 -166.335244 7.8113 BFGS: 45 16:03:43 -167.526149 9.8801 BFGS: 46 16:03:43 -168.694690 12.1338 BFGS: 47 16:03:43 -169.794348 14.4047 BFGS: 48 16:03:43 -170.794505 16.6015 BFGS: 49 16:03:43 -171.696614 18.5639 BFGS: 50 16:03:43 -172.548655 20.3913 BFGS: 51 16:03:43 -173.380881 22.0907 BFGS: 52 16:03:43 -174.207808 23.6863 BFGS: 53 16:03:43 -175.031854 25.1895 BFGS: 54 16:03:43 -175.856140 26.5293 BFGS: 55 16:03:43 -176.688698 27.7114 BFGS: 56 16:03:43 -177.544392 28.6261 BFGS: 57 16:03:43 -178.438952 29.3549 BFGS: 58 16:03:43 -179.408391 29.5801 BFGS: 59 16:03:43 -180.460576 29.8788 BFGS: 60 16:03:43 -181.632664 29.2554 BFGS: 61 16:03:43 -182.860023 29.0762 BFGS: 62 16:03:43 -184.160464 28.2143 BFGS: 63 16:03:43 -185.495783 27.3749 BFGS: 64 16:03:43 -186.869824 26.4617 BFGS: 65 16:03:43 -188.288895 25.8146 BFGS: 66 16:03:44 -189.754300 25.3583 BFGS: 67 16:03:44 -191.270415 25.3226 BFGS: 68 16:03:44 -192.819608 25.4153 BFGS: 69 16:03:44 -194.393232 25.9930 BFGS: 70 16:03:44 -195.974325 26.8227 BFGS: 71 16:03:44 -197.533217 28.1082 BFGS: 72 16:03:44 -199.051472 29.1943 BFGS: 73 16:03:44 -200.494435 31.0723 BFGS: 74 16:03:44 -201.816297 31.5572 BFGS: 75 16:03:44 -203.062094 33.5211 BFGS: 76 16:03:44 -204.290736 34.1670 BFGS: 77 16:03:44 -205.577496 35.4058 BFGS: 78 16:03:44 -206.910595 36.6163 BFGS: 79 16:03:44 -208.265715 37.9656 BFGS: 80 16:03:44 -209.628719 39.3778 BFGS: 81 16:03:44 -210.993812 40.7698 BFGS: 82 16:03:44 -212.357726 42.0623 BFGS: 83 16:03:44 -213.720975 43.2733 BFGS: 84 16:03:44 -215.083255 44.3939 BFGS: 85 16:03:44 -216.446561 45.4880 BFGS: 86 16:03:44 -217.810327 46.4797 BFGS: 87 16:03:44 -219.173994 47.4148 BFGS: 88 16:03:44 -220.535387 48.1264 BFGS: 89 16:03:44 -221.889303 48.6719 BFGS: 90 16:03:44 -223.228911 48.7949 BFGS: 91 16:03:44 -224.545817 48.5896 BFGS: 92 16:03:44 -225.827171 47.8156 BFGS: 93 16:03:44 -227.063069 46.6332 BFGS: 94 16:03:44 -228.249017 45.0494 BFGS: 95 16:03:44 -229.387388 43.2394 BFGS: 96 16:03:44 -230.495986 41.4195 BFGS: 97 16:03:44 -231.591664 39.5671 BFGS: 98 16:03:44 -232.690911 37.8781 BFGS: 99 16:03:44 -233.800922 36.1924 BFGS: 100 16:03:44 -234.923692 34.6082 BFGS: 101 16:03:44 -236.058901 33.0133 BFGS: 102 16:03:44 -237.204574 31.4628 BFGS: 103 16:03:44 -238.359834 29.9156 BFGS: 104 16:03:44 -239.524712 28.4016 BFGS: 105 16:03:44 -240.699709 26.9093 BFGS: 106 16:03:44 -241.885954 25.4586 BFGS: 107 16:03:44 -243.082899 24.0509 BFGS: 108 16:03:44 -244.287303 22.6848 BFGS: 109 16:03:44 -245.489469 21.3678 BFGS: 110 16:03:44 -246.688943 20.1066 BFGS: 111 16:03:44 -247.883529 18.9093 BFGS: 112 16:03:44 -249.070892 17.7736 BFGS: 113 16:03:44 -250.247781 16.7051 BFGS: 114 16:03:44 -251.411780 15.7029 BFGS: 115 16:03:44 -252.564430 14.7612 BFGS: 116 16:03:44 -253.706882 14.4380 BFGS: 117 16:03:44 -254.845999 14.5014 BFGS: 118 16:03:44 -255.983576 14.5556 BFGS: 119 16:03:44 -257.122796 14.6005 BFGS: 120 16:03:44 -258.270118 14.6389 BFGS: 121 16:03:44 -259.428698 14.6718 BFGS: 122 16:03:44 -260.603389 14.6977 BFGS: 123 16:03:44 -261.800288 14.7099 BFGS: 124 16:03:44 -263.023972 14.7084 BFGS: 125 16:03:44 -264.213645 14.6858 BFGS: 126 16:03:44 -265.368645 14.6422 BFGS: 127 16:03:45 -266.492841 14.5802 BFGS: 128 16:03:45 -267.591055 14.4977 BFGS: 129 16:03:45 -268.671469 14.4051 BFGS: 130 16:03:45 -269.738779 14.2940 BFGS: 131 16:03:45 -270.797235 14.1763 BFGS: 132 16:03:45 -271.846409 14.0442 BFGS: 133 16:03:45 -272.885221 13.9002 BFGS: 134 16:03:45 -273.910131 13.7409 BFGS: 135 16:03:45 -274.917040 13.5730 BFGS: 136 16:03:45 -275.899823 13.4094 BFGS: 137 16:03:45 -276.855510 13.3377 BFGS: 138 16:03:45 -277.780909 13.2598 BFGS: 139 16:03:45 -278.677817 13.1820 BFGS: 140 16:03:45 -279.546909 13.1034 BFGS: 141 16:03:45 -280.392026 13.0276 BFGS: 142 16:03:45 -281.212649 12.9454 BFGS: 143 16:03:45 -282.013693 12.8667 BFGS: 144 16:03:45 -282.792751 12.7727 BFGS: 145 16:03:45 -283.556273 12.6882 BFGS: 146 16:03:45 -284.299805 12.5794 BFGS: 147 16:03:45 -285.031823 12.4903 BFGS: 148 16:03:46 -285.746179 12.3712 BFGS: 149 16:03:46 -286.454097 12.2812 BFGS: 150 16:03:46 -287.148035 12.1607 BFGS: 151 16:03:46 -287.838950 12.0700 BFGS: 152 16:03:46 -288.522083 11.9616 BFGS: 153 16:03:46 -289.204993 11.8749 BFGS: 154 16:03:46 -289.885960 11.7909 BFGS: 155 16:03:46 -290.569926 11.7189 BFGS: 156 16:03:46 -291.255972 11.6653 BFGS: 157 16:03:46 -291.946689 11.6094 BFGS: 158 16:03:46 -292.640890 11.5735 BFGS: 159 16:03:46 -293.337820 11.5339 BFGS: 160 16:03:46 -294.035780 11.4996 BFGS: 161 16:03:46 -294.733896 11.4597 BFGS: 162 16:03:46 -295.432780 11.4259 BFGS: 163 16:03:46 -296.131082 11.3845 BFGS: 164 16:03:46 -296.829860 11.3529 BFGS: 165 16:03:46 -297.527207 11.3021 BFGS: 166 16:03:46 -298.225253 11.2707 BFGS: 167 16:03:46 -298.920547 11.2101 BFGS: 168 16:03:46 -299.617944 11.6040 BFGS: 169 16:03:46 -300.311375 11.9878 BFGS: 170 16:03:46 -301.007767 12.4327 BFGS: 171 16:03:46 -301.700246 12.8391 BFGS: 172 16:03:46 -302.396514 13.3037 BFGS: 173 16:03:46 -303.090010 13.7420 BFGS: 174 16:03:47 -303.786381 14.2186 BFGS: 175 16:03:47 -304.480782 14.6840 BFGS: 176 16:03:47 -305.177935 15.1698 BFGS: 177 16:03:47 -305.871360 15.6582 BFGS: 178 16:03:47 -306.567532 16.1445 BFGS: 179 16:03:47 -307.255454 16.6589 BFGS: 180 16:03:47 -307.947536 17.1257 BFGS: 181 16:03:47 -308.623681 17.6687 BFGS: 182 16:03:47 -309.303488 18.1272 BFGS: 183 16:03:47 -309.969177 18.6545 BFGS: 184 16:03:47 -310.631875 19.1276 BFGS: 185 16:03:47 -311.286590 19.6279 BFGS: 186 16:03:47 -311.932469 20.1067 BFGS: 187 16:03:47 -312.571048 20.5806 BFGS: 188 16:03:47 -313.197638 21.0475 BFGS: 189 16:03:47 -313.812490 21.4934 BFGS: 190 16:03:47 -314.416124 21.9306 BFGS: 191 16:03:47 -315.004043 22.3496 BFGS: 192 16:03:47 -315.582844 22.7490 BFGS: 193 16:03:47 -316.146687 23.1380 BFGS: 194 16:03:47 -316.703730 23.5004 BFGS: 195 16:03:48 -317.251987 23.8654 BFGS: 196 16:03:48 -317.796466 24.2138 BFGS: 197 16:03:48 -318.341543 24.5589 BFGS: 198 16:03:48 -318.890916 24.9026 BFGS: 199 16:03:48 -319.443767 25.2445 BFGS: 200 16:03:48 -320.005285 25.5886 BFGS: 201 16:03:48 -320.569079 25.9143 BFGS: 202 16:03:48 -321.161565 26.3321 BFGS: 203 16:03:48 -321.747684 26.6863 BFGS: 204 16:03:48 -322.345294 27.0044 BFGS: 205 16:03:48 -322.955725 27.3258 BFGS: 206 16:03:48 -323.580789 27.6287 BFGS: 207 16:03:48 -324.221015 27.9431 BFGS: 208 16:03:48 -324.878237 28.2153 BFGS: 209 16:03:48 -325.551561 28.5347 BFGS: 210 16:03:48 -326.244760 28.6735 BFGS: 211 16:03:48 -326.934884 28.7464 BFGS: 212 16:03:48 -327.668462 29.0721 BFGS: 213 16:03:48 -328.398997 29.6293 BFGS: 214 16:03:48 -329.177605 29.6276 BFGS: 215 16:03:48 -329.955679 29.6225 BFGS: 216 16:03:48 -330.732493 29.6103 BFGS: 217 16:03:48 -331.507475 29.5787 BFGS: 218 16:03:48 -332.279395 29.5237 BFGS: 219 16:03:49 -333.047746 29.4389 BFGS: 220 16:03:49 -333.812301 29.3396 BFGS: 221 16:03:49 -334.574170 29.1965 BFGS: 222 16:03:49 -335.333256 29.0582 BFGS: 223 16:03:49 -336.092635 28.8808 BFGS: 224 16:03:49 -336.853656 28.7109 BFGS: 225 16:03:49 -337.617908 28.5236 BFGS: 226 16:03:49 -338.385915 28.3515 BFGS: 227 16:03:49 -339.158872 28.1747 BFGS: 228 16:03:49 -339.934271 28.0195 BFGS: 229 16:03:49 -340.713749 27.8672 BFGS: 230 16:03:49 -341.496031 27.7416 BFGS: 231 16:03:49 -342.281152 27.6331 BFGS: 232 16:03:50 -343.068562 27.5410 BFGS: 233 16:03:50 -343.858304 27.4994 BFGS: 234 16:03:50 -344.649452 27.4463 BFGS: 235 16:03:50 -345.442714 27.4889 BFGS: 236 16:03:50 -346.235557 27.5031 BFGS: 237 16:03:50 -347.032506 27.6281 BFGS: 238 16:03:50 -347.824172 27.7474 BFGS: 239 16:03:50 -348.623783 29.2163 BFGS: 240 16:03:50 -349.411892 30.7865 BFGS: 241 16:03:50 -350.209445 32.4157 BFGS: 242 16:03:50 -350.996267 34.0538 BFGS: 243 16:03:50 -351.787338 35.5700 BFGS: 244 16:03:50 -352.572983 37.2062 BFGS: 245 16:03:50 -353.357065 38.5296 BFGS: 246 16:03:50 -354.140569 40.0648 BFGS: 247 16:03:50 -354.920042 41.2063 BFGS: 248 16:03:51 -355.703834 42.4598 BFGS: 249 16:03:51 -356.488487 43.4209 BFGS: 250 16:03:51 -357.280950 44.3563 BFGS: 251 16:03:51 -358.079280 45.0826 BFGS: 252 16:03:51 -358.887272 45.7380 BFGS: 253 16:03:51 -359.703655 46.2456 BFGS: 254 16:03:51 -360.530616 46.6780 BFGS: 255 16:03:51 -361.368177 46.9909 BFGS: 256 16:03:51 -362.218399 47.2489 BFGS: 257 16:03:51 -363.078563 47.3911 BFGS: 258 16:03:51 -363.953328 47.5125 BFGS: 259 16:03:51 -364.843380 47.4829 BFGS: 260 16:03:52 -365.751320 47.5102 BFGS: 261 16:03:52 -366.676803 47.2937 BFGS: 262 16:03:52 -367.622644 47.2877 BFGS: 263 16:03:52 -368.587929 46.8969 BFGS: 264 16:03:52 -369.574843 46.8400 BFGS: 265 16:03:52 -370.581644 46.4026 BFGS: 266 16:03:52 -371.612310 46.2248 BFGS: 267 16:03:52 -372.664078 45.8062 BFGS: 268 16:03:52 -373.738849 45.5387 BFGS: 269 16:03:52 -374.833747 45.1232 BFGS: 270 16:03:52 -375.952408 44.8154 BFGS: 271 16:03:52 -377.092253 44.3897 BFGS: 272 16:03:52 -378.260069 44.0709 BFGS: 273 16:03:53 -379.454177 43.6135 BFGS: 274 16:03:53 -380.689950 43.3150 BFGS: 275 16:03:53 -381.967127 42.7963 BFGS: 276 16:03:53 -383.317507 42.5421 BFGS: 277 16:03:53 -384.729967 41.9622 BFGS: 278 16:03:53 -386.248859 41.6120 BFGS: 279 16:03:53 -387.742327 41.1183 BFGS: 280 16:03:53 -389.294183 40.5680 BFGS: 281 16:03:53 -390.868260 40.0725 BFGS: 282 16:03:53 -392.474710 39.3410 BFGS: 283 16:03:53 -394.110592 38.6807 BFGS: 284 16:03:53 -395.766211 37.7793 BFGS: 285 16:03:53 -397.443773 36.8775 BFGS: 286 16:03:54 -399.137973 35.7666 BFGS: 287 16:03:54 -400.847605 34.6197 BFGS: 288 16:03:54 -402.518540 33.9247 BFGS: 289 16:03:54 -404.169880 33.5658 BFGS: 290 16:03:54 -405.798960 33.1958 BFGS: 291 16:03:54 -407.451983 32.6884 BFGS: 292 16:03:54 -409.079733 32.1290 BFGS: 293 16:03:54 -410.661292 31.5571 BFGS: 294 16:03:54 -412.166727 30.8651 BFGS: 295 16:03:54 -413.634308 30.7289 BFGS: 296 16:03:54 -415.043916 30.7805 BFGS: 297 16:03:54 -416.416340 30.8408 BFGS: 298 16:03:54 -417.756057 30.6902 BFGS: 299 16:03:54 -419.056908 30.6951 BFGS: 300 16:03:54 -420.346395 30.3692 BFGS: 301 16:03:54 -421.599353 30.1707 BFGS: 302 16:03:55 -422.845693 29.8008 BFGS: 303 16:03:55 -424.069759 29.4459 BFGS: 304 16:03:55 -425.288460 29.0203 BFGS: 305 16:03:55 -426.496482 28.5424 BFGS: 306 16:03:55 -427.703061 28.0171 BFGS: 307 16:03:55 -428.908640 27.4125 BFGS: 308 16:03:55 -430.121102 26.7003 BFGS: 309 16:03:55 -431.341971 25.9442 BFGS: 310 16:03:55 -432.574370 25.1565 BFGS: 311 16:03:55 -433.831396 24.1972 BFGS: 312 16:03:55 -435.111392 23.3586 BFGS: 313 16:03:56 -436.432011 22.1949 BFGS: 314 16:03:56 -437.786694 21.2980 BFGS: 315 16:03:56 -439.189616 20.0582 BFGS: 316 16:03:56 -440.639161 19.1751 BFGS: 317 16:03:56 -442.137555 19.3418 BFGS: 318 16:03:56 -443.686830 19.1779 BFGS: 319 16:03:56 -445.206432 19.1055 BFGS: 320 16:03:57 -446.638361 18.8692 BFGS: 321 16:03:57 -448.018498 18.7097 BFGS: 322 16:03:57 -449.369052 18.5025 BFGS: 323 16:03:57 -450.701066 18.3439 BFGS: 324 16:03:57 -452.025554 18.1794 BFGS: 325 16:03:57 -453.344997 18.0446 BFGS: 326 16:03:57 -454.665616 17.9127 BFGS: 327 16:03:57 -455.987258 17.7906 BFGS: 328 16:03:57 -457.312097 17.6680 BFGS: 329 16:03:58 -458.639215 17.5436 BFGS: 330 16:03:58 -459.970114 17.4152 BFGS: 331 16:03:58 -461.304132 17.2762 BFGS: 332 16:03:58 -462.640411 17.6970 BFGS: 333 16:03:58 -463.978392 18.3291 BFGS: 334 16:03:58 -465.317790 18.9455 BFGS: 335 16:03:58 -466.657187 19.5348 BFGS: 336 16:03:58 -467.994756 20.0869 BFGS: 337 16:03:58 -469.330795 20.6061 BFGS: 338 16:03:58 -470.662114 21.0652 BFGS: 339 16:03:58 -471.988180 21.4956 BFGS: 340 16:03:59 -473.304902 21.8273 BFGS: 341 16:03:59 -474.612129 22.1632 BFGS: 342 16:03:59 -475.903793 22.3038 BFGS: 343 16:03:59 -477.184407 22.6097 BFGS: 344 16:03:59 -478.440823 22.4146 BFGS: 345 16:03:59 -479.685875 22.8515 BFGS: 346 16:03:59 -480.901209 22.2754 BFGS: 347 16:03:59 -482.103585 22.6232 BFGS: 348 16:03:59 -483.279984 22.0108 BFGS: 349 16:04:00 -484.437708 22.0235 BFGS: 350 16:04:00 -485.574195 21.6673 BFGS: 351 16:04:00 -486.690859 21.8477 BFGS: 352 16:04:00 -487.788257 21.9235 BFGS: 353 16:04:00 -488.866534 22.1355 BFGS: 354 16:04:00 -489.933584 22.2472 BFGS: 355 16:04:00 -490.989713 22.4585 BFGS: 356 16:04:00 -492.048635 22.6147 BFGS: 357 16:04:00 -493.111604 22.7980 BFGS: 358 16:04:00 -494.196727 22.9981 BFGS: 359 16:04:01 -495.305205 23.1367 BFGS: 360 16:04:01 -496.454440 23.3386 BFGS: 361 16:04:01 -497.645827 23.4150 BFGS: 362 16:04:01 -498.889961 23.5477 BFGS: 363 16:04:01 -500.169536 23.5298 BFGS: 364 16:04:01 -501.469271 23.5068 BFGS: 365 16:04:01 -502.793673 23.8686 BFGS: 366 16:04:01 -504.126043 24.0789 BFGS: 367 16:04:02 -505.420178 24.2657 BFGS: 368 16:04:02 -506.663451 24.2789 BFGS: 369 16:04:02 -507.855127 24.2466 BFGS: 370 16:04:02 -508.993482 23.9955 BFGS: 371 16:04:02 -510.085875 23.6901 BFGS: 372 16:04:02 -511.137929 23.1055 BFGS: 373 16:04:03 -512.163909 22.5011 BFGS: 374 16:04:03 -513.175261 21.5697 BFGS: 375 16:04:03 -514.194391 20.7517 BFGS: 376 16:04:03 -515.239042 19.4667 BFGS: 377 16:04:03 -516.335454 18.5939 BFGS: 378 16:04:03 -517.503842 16.9771 BFGS: 379 16:04:03 -518.769338 16.3953 BFGS: 380 16:04:04 -520.142938 16.3170 BFGS: 381 16:04:04 -521.628534 16.1235 BFGS: 382 16:04:04 -523.064358 16.0424 BFGS: 383 16:04:04 -524.475925 16.4047 BFGS: 384 16:04:04 -525.877745 17.3425 BFGS: 385 16:04:04 -527.268819 18.0151 BFGS: 386 16:04:04 -528.679800 18.6414 BFGS: 387 16:04:05 -530.061117 19.1567 BFGS: 388 16:04:05 -531.483556 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1057 16:06:32 -765.630043 3.1339 BFGS: 1058 16:06:32 -765.653063 3.0591 BFGS: 1059 16:06:33 -765.676260 2.9686 BFGS: 1060 16:06:33 -765.699612 2.8739 BFGS: 1061 16:06:33 -765.723173 2.7600 BFGS: 1062 16:06:33 -765.746833 2.6414 BFGS: 1063 16:06:34 -765.770557 2.5088 BFGS: 1064 16:06:34 -765.794309 2.4335 BFGS: 1065 16:06:34 -765.818033 2.3831 BFGS: 1066 16:06:34 -765.841672 2.3317 BFGS: 1067 16:06:35 -765.865172 2.2786 BFGS: 1068 16:06:35 -765.888469 2.2246 BFGS: 1069 16:06:35 -765.911535 2.1702 BFGS: 1070 16:06:35 -765.934305 2.1082 BFGS: 1071 16:06:35 -765.956662 2.1181 BFGS: 1072 16:06:35 -765.978664 2.1133 BFGS: 1073 16:06:36 -766.000339 2.0762 BFGS: 1074 16:06:36 -766.021944 2.0928 BFGS: 1075 16:06:36 -766.043824 2.1047 BFGS: 1076 16:06:36 -766.067032 2.0342 BFGS: 1077 16:06:36 -766.080876 1.8946 BFGS: 1078 16:06:36 -766.095729 1.6304 BFGS: 1079 16:06:36 -766.104760 1.4248 BFGS: 1080 16:06:36 -766.111435 1.4643 BFGS: 1081 16:06:36 -766.116462 1.5475 BFGS: 1082 16:06:36 -766.121910 1.6206 BFGS: 1083 16:06:36 -766.130425 1.6791 BFGS: 1084 16:06:36 -766.135750 1.6755 BFGS: 1085 16:06:37 -766.139966 1.6277 BFGS: 1086 16:06:37 -766.143826 1.5798 BFGS: 1087 16:06:37 -766.147819 1.4806 BFGS: 1088 16:06:37 -766.152651 1.3655 BFGS: 1089 16:06:37 -766.157566 1.2724 BFGS: 1090 16:06:37 -766.163771 1.2364 BFGS: 1091 16:06:37 -766.170370 1.1217 BFGS: 1092 16:06:37 -766.176201 1.0373 BFGS: 1093 16:06:37 -766.182773 0.9442 BFGS: 1094 16:06:37 -766.190612 0.9151 BFGS: 1095 16:06:37 -766.198325 0.8737 BFGS: 1096 16:06:37 -766.202324 0.8147 BFGS: 1097 16:06:37 -766.206526 0.7653 BFGS: 1098 16:06:38 -766.209428 0.7482 BFGS: 1099 16:06:38 -766.213548 0.8150 BFGS: 1100 16:06:38 -766.218061 0.9059 BFGS: 1101 16:06:38 -766.222323 1.0329 BFGS: 1102 16:06:38 -766.225213 1.0673 BFGS: 1103 16:06:38 -766.226901 1.0501 BFGS: 1104 16:06:38 -766.227983 1.0013 BFGS: 1105 16:06:38 -766.228798 0.9541 BFGS: 1106 16:06:38 -766.229526 0.9230 BFGS: 1107 16:06:38 -766.230318 0.8947 BFGS: 1108 16:06:38 -766.231201 0.8848 BFGS: 1109 16:06:39 -766.232263 0.8563 BFGS: 1110 16:06:39 -766.233594 0.8157 BFGS: 1111 16:06:39 -766.235207 0.7483 BFGS: 1112 16:06:39 -766.236894 0.6827 BFGS: 1113 16:06:39 -766.238325 0.6355 BFGS: 1114 16:06:39 -766.239394 0.6276 BFGS: 1115 16:06:40 -766.240295 0.6292 BFGS: 1116 16:06:40 -766.241167 0.6187 BFGS: 1117 16:06:40 -766.241882 0.6058 BFGS: 1118 16:06:40 -766.242428 0.5975 BFGS: 1119 16:06:41 -766.242878 0.5901 BFGS: 1120 16:06:41 -766.243315 0.5779 BFGS: 1121 16:06:41 -766.243732 0.5516 BFGS: 1122 16:06:41 -766.244100 0.5115 BFGS: 1123 16:06:41 -766.244460 0.5050 BFGS: 1124 16:06:42 -766.244898 0.5088 BFGS: 1125 16:06:42 -766.245470 0.5245 BFGS: 1126 16:06:42 -766.246210 0.5486 BFGS: 1127 16:06:42 -766.247167 0.5766 BFGS: 1128 16:06:43 -766.248449 0.6032 BFGS: 1129 16:06:43 -766.250264 0.6307 BFGS: 1130 16:06:43 -766.253003 0.6624 BFGS: 1131 16:06:43 -766.257333 0.6992 BFGS: 1132 16:06:44 -766.263999 0.7367 BFGS: 1133 16:06:44 -766.273780 0.7138 BFGS: 1134 16:06:44 -766.283298 0.5919 BFGS: 1135 16:06:44 -766.288145 0.4797 BFGS: 1136 16:06:45 -766.291598 0.3745 BFGS: 1137 16:06:45 -766.294235 0.3258 BFGS: 1138 16:06:45 -766.296314 0.3369 BFGS: 1139 16:06:45 -766.297993 0.3213 BFGS: 1140 16:06:46 -766.299253 0.2575 BFGS: 1141 16:06:46 -766.299905 0.1781 BFGS: 1142 16:06:46 -766.300251 0.1035 BFGS: 1143 16:06:46 -766.300301 0.0914 BFGS: 1144 16:06:46 -766.300317 0.0909 BFGS: 1145 16:06:47 -766.300333 0.0914 BFGS: 1146 16:06:47 -766.300350 0.0913 BFGS: 1147 16:06:47 -766.300365 0.0898 BFGS: 1148 16:06:47 -766.300382 0.0871 BFGS: 1149 16:06:48 -766.300404 0.0827 BFGS: 1150 16:06:48 -766.300435 0.0754 BFGS: 1151 16:06:48 -766.300481 0.0639 BFGS: 1152 16:06:48 -766.300545 0.0528 BFGS: 1153 16:06:48 -766.300617 0.0407 BFGS: 1154 16:06:49 -766.300681 0.0364 BFGS: 1155 16:06:49 -766.300722 0.0337 BFGS: 1156 16:06:49 -766.300744 0.0277 BFGS: 1157 16:06:49 -766.300756 0.0198 BFGS: 1158 16:06:50 -766.300764 0.0112 BFGS: 1159 16:06:50 -766.300767 0.0092 BFGS: 1160 16:06:50 -766.300769 0.0036 BFGS: 1161 16:06:50 -766.300770 0.0025 BFGS: 1162 16:06:51 -766.300770 0.0013 BFGS: 1163 16:06:51 -766.300770 0.0007 BFGS: 1164 16:06:51 -766.300770 0.0003 BFGS: 1165 16:06:51 -766.300770 0.0002 BFGS: 1166 16:06:51 -766.300770 0.0000 BFGS: 1167 16:06:52 -766.300770 0.0000 BFGS: 1168 16:06:52 -766.300770 0.0000 BFGS: 1169 16:06:52 -766.300770 0.0000 BFGS: 1170 16:06:52 -766.300770 0.0000 BFGS: 1171 16:06:53 -766.300770 0.0000 BFGS: 1172 16:06:53 -766.300770 0.0000 BFGS: 1173 16:06:53 -766.300770 0.0000 BFGS: 1174 16:06:53 -766.300770 0.0000 BFGS: 1175 16:06:54 -766.300770 0.0000 BFGS: 1176 16:06:54 -766.300770 0.0000 BFGS: 1177 16:06:54 -766.300770 0.0000 BFGS: 1178 16:06:54 -766.300770 0.0000 BFGS: 1179 16:06:55 -766.300770 0.0000 BFGS: 1180 16:06:55 -766.300770 0.0000 BFGS: 1181 16:06:55 -766.300770 0.0000 BFGS: 1182 16:06:55 -766.300770 0.0000 BFGS: 1183 16:06:55 -766.300770 0.0000 BFGS: 1184 16:06:56 -766.300770 0.0000 BFGS: 1185 16:06:56 -766.300770 0.0000 BFGS: 1186 16:06:56 -766.300770 0.0000 BFGS: 1187 16:06:56 -766.300770 0.0000 BFGS: 1188 16:06:57 -766.300770 0.0000 Minimization converged after 1188 steps. Maximum force component: 1.4886509599836263e-08 eV/Angstrom Maximum stress component: 2.9704952593890844e-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([[4.782961620194393, 1.9454150835760446, -6.137075775225887], [0.17204035479350566, 3.4040020825721333, -5.02221577838126], [-1.3937720226216146, 2.2854037708697788, 5.283219608803672]]) forces = [[ 8.19144850e-09 -1.48865096e-08 2.84717729e-09] [-8.19144850e-09 1.48865096e-08 -2.84717729e-09] [ 5.03081680e-09 6.62842459e-09 8.35702813e-09] [-5.03081680e-09 -6.62842459e-09 -8.35702813e-09] [-4.24380480e-09 -1.55461781e-10 -1.19543955e-09] [ 4.24380480e-09 1.55461781e-10 1.19543955e-09] [-4.33180870e-09 -4.65001864e-09 -2.29258486e-09] [ 4.33180870e-09 4.65001864e-09 2.29258486e-09] [-7.65981421e-10 1.90960403e-09 3.72696728e-10] [ 7.65981421e-10 -1.90960403e-09 -3.72696728e-10] [ 6.00711743e-09 -5.47649483e-10 5.95657634e-09] [-6.00711743e-09 5.47649483e-10 -5.95657634e-09] [-1.03461309e-09 1.59242258e-09 3.10727571e-10] [ 1.03461309e-09 -1.59242258e-09 -3.10727571e-10] [ 5.54566415e-10 -2.83074114e-09 -1.10906298e-09] [-5.54566415e-10 2.83074114e-09 1.10906298e-09] [-6.64885772e-09 1.04377071e-09 -4.71752920e-09] [ 6.64885772e-09 -1.04377071e-09 4.71752920e-09] [-3.76618815e-09 -2.16098315e-10 -1.74289847e-09] [ 3.76618815e-09 2.16098315e-10 1.74289847e-09] [ 1.90367835e-09 -1.24285596e-08 4.00534473e-10] [-1.90367835e-09 1.24285596e-08 -4.00534473e-10] [-3.40759825e-09 1.60223856e-09 -5.22082931e-09] [ 3.40759825e-09 -1.60223856e-09 5.22082931e-09]] stress = [-1.17842067e-10 1.33866997e-10 -2.37518178e-10 2.97049526e-10 7.74629561e-11 2.04973732e-10] energy per atom = -31.92919874345364 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0