element(s): ['Cl', 'O', 'Si'] AFLOW prototype label: A10B7C6_mP46_11_2e4f_e3f_2e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7563', '2.475589', '0.7582769', '98.816', '0.19403012', '0.57145016', '0.74889363', '0.35902376', '0.53724075', '0.67047348', '0.38564002', '0.78516938', '0.72089151', '0.65712505', '0.55849723', '0.60524415', '0.7121093', '0.68278682', '0.55699094', '0.18293184', '0.17063823', '0.55433948', '0.32258556', '0.037752184', '0.61806095', '0.87667334', '0.61345453', '0.68937514', '0.070603946', '0.37259895', '0.61362364', '0.052896425', '0.195936', '0.68921315', '0.23294664', '0.54960464', '0.62026729', '0.01168655', '0.2050228', '0.62233232', '0.12426548'] 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', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.42854984 0.25 0.19403012] [0.64097624 0.25 0.74889363] [0.2878907 0.60524415 0.55849723] [0.81706816 0.55699094 0.68278682] [0.67741444 0.55433948 0.17063823] [0.12332666 0.61806095 0.03775218] [0.32952652 0.25 0.53724075] [0.92939605 0.68937514 0.61345453] [0.94710357 0.61362364 0.37259895] [0.76705336 0.68921315 0.195936 ] [0.21483062 0.25 0.38564002] [0.34287495 0.25 0.72089151] [0.98831345 0.62026729 0.54960464] [0.87573452 0.62233232 0.2050228 ]] spacegroup = 11 cell = [[6.6397, 0, 0], [0, 21.677, 0], [1.3420062620352, 0, 8.6528497550032]] ========================================= Step Time Energy fmax BFGS: 0 13:22:01 -183.988022 25.4703 BFGS: 1 13:22:02 -201.776697 12.9600 BFGS: 2 13:22:02 -213.920269 12.6002 BFGS: 3 13:22:02 -219.727336 21.5189 BFGS: 4 13:22:02 -228.100593 12.1740 BFGS: 5 13:22:02 -232.112951 8.8259 BFGS: 6 13:22:02 -234.404964 8.3930 BFGS: 7 13:22:03 -235.654858 3.0241 BFGS: 8 13:22:03 -236.008325 2.9813 BFGS: 9 13:22:03 -236.431620 3.2575 BFGS: 10 13:22:03 -236.967261 3.9729 BFGS: 11 13:22:03 -237.501393 4.6249 BFGS: 12 13:22:03 -238.054245 5.1109 BFGS: 13 13:22:03 -238.618004 5.4993 BFGS: 14 13:22:03 -239.183889 5.8123 BFGS: 15 13:22:03 -239.752302 6.0673 BFGS: 16 13:22:04 -240.320269 6.2659 BFGS: 17 13:22:04 -240.888065 6.4122 BFGS: 18 13:22:04 -241.454595 6.4919 BFGS: 19 13:22:04 -242.020755 6.5190 BFGS: 20 13:22:04 -242.585524 6.5000 BFGS: 21 13:22:04 -243.148369 6.4369 BFGS: 22 13:22:04 -243.711158 6.3191 BFGS: 23 13:22:04 -244.275676 6.1601 BFGS: 24 13:22:04 -244.841262 6.0773 BFGS: 25 13:22:04 -245.408674 6.2785 BFGS: 26 13:22:05 -245.975968 6.5194 BFGS: 27 13:22:05 -246.545465 6.7472 BFGS: 28 13:22:05 -247.115235 6.9681 BFGS: 29 13:22:05 -247.692683 7.1620 BFGS: 30 13:22:05 -248.282471 7.3905 BFGS: 31 13:22:05 -248.859278 8.8168 BFGS: 32 13:22:05 -249.541749 9.7845 BFGS: 33 13:22:05 -250.361578 10.2827 BFGS: 34 13:22:06 -251.198958 10.7029 BFGS: 35 13:22:06 -252.048206 11.2131 BFGS: 36 13:22:06 -252.932999 11.5421 BFGS: 37 13:22:06 -253.831332 12.2775 BFGS: 38 13:22:06 -254.883896 10.3461 BFGS: 39 13:22:06 -255.884352 10.4000 BFGS: 40 13:22:06 -256.968785 11.1593 BFGS: 41 13:22:06 -258.170594 11.5164 BFGS: 42 13:22:07 -259.487004 13.8794 BFGS: 43 13:22:07 -260.833646 15.8263 BFGS: 44 13:22:07 -262.028690 19.2928 BFGS: 45 13:22:07 -263.150594 18.8572 BFGS: 46 13:22:07 -265.023552 18.3728 BFGS: 47 13:22:08 -266.821709 18.1281 BFGS: 48 13:22:08 -268.629360 17.6113 BFGS: 49 13:22:08 -270.433920 16.9071 BFGS: 50 13:22:08 -272.228473 16.0549 BFGS: 51 13:22:09 -274.007878 15.2305 BFGS: 52 13:22:09 -275.773318 16.3109 BFGS: 53 13:22:09 -277.529099 17.4268 BFGS: 54 13:22:09 -279.283572 18.6068 BFGS: 55 13:22:10 -281.047165 19.8203 BFGS: 56 13:22:10 -282.833277 21.1099 BFGS: 57 13:22:10 -284.646316 22.4008 BFGS: 58 13:22:11 -286.488764 23.7732 BFGS: 59 13:22:11 -288.349998 25.0727 BFGS: 60 13:22:11 -290.228729 26.4570 BFGS: 61 13:22:12 -292.110448 27.6574 BFGS: 62 13:22:12 -293.991964 28.9914 BFGS: 63 13:22:12 -295.854682 29.9287 BFGS: 64 13:22:13 -297.698235 31.0516 BFGS: 65 13:22:13 -299.507150 31.6762 BFGS: 66 13:22:13 -301.288393 32.2869 BFGS: 67 13:22:13 -303.040222 32.5213 BFGS: 68 13:22:13 -304.770965 32.5469 BFGS: 69 13:22:13 -306.484586 32.2682 BFGS: 70 13:22:14 -308.181310 31.7099 BFGS: 71 13:22:14 -309.866456 30.8834 BFGS: 72 13:22:15 -311.529040 31.7663 BFGS: 73 13:22:15 -313.176759 33.8209 BFGS: 74 13:22:15 -314.791545 35.6134 BFGS: 75 13:22:15 -316.380320 37.3474 BFGS: 76 13:22:16 -317.934177 38.8292 BFGS: 77 13:22:16 -319.455262 40.0148 BFGS: 78 13:22:16 -320.958907 41.0845 BFGS: 79 13:22:16 -322.438237 41.6710 BFGS: 80 13:22:17 -323.919610 42.3307 BFGS: 81 13:22:17 -325.392949 42.4980 BFGS: 82 13:22:17 -326.875274 42.6814 BFGS: 83 13:22:18 -328.362735 42.5722 BFGS: 84 13:22:18 -329.857288 42.3772 BFGS: 85 13:22:19 -331.358247 41.9959 BFGS: 86 13:22:19 -332.862651 41.5053 BFGS: 87 13:22:19 -334.371977 40.8837 BFGS: 88 13:22:19 -335.879762 40.1335 BFGS: 89 13:22:19 -337.391640 39.2923 BFGS: 90 13:22:20 -338.899695 38.3265 BFGS: 91 13:22:20 -340.410083 37.2910 BFGS: 92 13:22:20 -341.917403 39.1476 BFGS: 93 13:22:21 -343.425414 41.8264 BFGS: 94 13:22:21 -344.931607 44.4395 BFGS: 95 13:22:21 -346.437370 47.0220 BFGS: 96 13:22:22 -347.941854 49.5089 BFGS: 97 13:22:22 -349.447186 51.9611 BFGS: 98 13:22:22 -350.951605 54.3120 BFGS: 99 13:22:23 -352.457591 56.6251 BFGS: 100 13:22:23 -353.964291 58.8502 BFGS: 101 13:22:23 -355.474088 61.0404 BFGS: 102 13:22:24 -356.986555 63.1646 BFGS: 103 13:22:24 -358.502090 65.2559 BFGS: 104 13:22:24 -360.020048 67.3120 BFGS: 105 13:22:25 -361.542391 69.3386 BFGS: 106 13:22:25 -363.066674 71.3452 BFGS: 107 13:22:25 -364.594395 73.3216 BFGS: 108 13:22:26 -366.124208 75.2977 BFGS: 109 13:22:26 -367.655092 77.2277 BFGS: 110 13:22:26 -369.186797 79.1952 BFGS: 111 13:22:27 -370.718796 81.0449 BFGS: 112 13:22:27 -372.248286 83.0455 BFGS: 113 13:22:27 -373.776687 84.7001 BFGS: 114 13:22:28 -375.297996 86.7877 BFGS: 115 13:22:28 -376.817977 88.3384 BFGS: 116 13:22:29 -378.329097 90.2582 BFGS: 117 13:22:29 -379.834300 91.8145 BFGS: 118 13:22:30 -381.329713 93.5232 BFGS: 119 13:22:30 -382.816459 95.0076 BFGS: 120 13:22:30 -384.292867 96.5404 BFGS: 121 13:22:31 -385.758636 97.8713 BFGS: 122 13:22:31 -387.214948 99.2335 BFGS: 123 13:22:32 -388.658480 100.3654 BFGS: 124 13:22:32 -390.094286 101.5701 BFGS: 125 13:22:33 -391.514328 102.4829 BFGS: 126 13:22:33 -392.932668 103.5201 BFGS: 127 13:22:34 -394.336568 104.2331 BFGS: 128 13:22:34 -395.739878 105.0749 BFGS: 129 13:22:34 -397.133601 105.6380 BFGS: 130 13:22:35 -398.526522 106.2686 BFGS: 131 13:22:35 -399.913920 106.6903 BFGS: 132 13:22:36 -401.299833 107.1217 BFGS: 133 13:22:36 -402.683379 107.4141 BFGS: 134 13:22:36 -404.064989 107.6848 BFGS: 135 13:22:37 -405.444417 107.8562 BFGS: 136 13:22:37 -406.821094 107.9877 BFGS: 137 13:22:37 -408.192740 108.0252 BFGS: 138 13:22:38 -409.559279 108.0074 BFGS: 139 13:22:38 -410.917744 107.8964 BFGS: 140 13:22:38 -412.269430 107.6920 BFGS: 141 13:22:39 -413.611168 107.3906 BFGS: 142 13:22:39 -414.945039 106.9775 BFGS: 143 13:22:39 -416.272019 106.4488 BFGS: 144 13:22:40 -417.598302 105.8176 BFGS: 145 13:22:40 -418.920660 105.0988 BFGS: 146 13:22:41 -420.252506 104.2862 BFGS: 147 13:22:41 -421.580773 103.4395 BFGS: 148 13:22:41 -422.923466 102.4842 BFGS: 149 13:22:42 -424.263913 101.4991 BFGS: 150 13:22:42 -425.611425 100.4273 BFGS: 151 13:22:42 -426.953610 99.2974 BFGS: 152 13:22:42 -428.289782 98.0880 BFGS: 153 13:22:42 -429.609788 96.8051 BFGS: 154 13:22:43 -430.912881 95.4521 BFGS: 155 13:22:43 -432.195593 94.0197 BFGS: 156 13:22:43 -433.460283 92.5588 BFGS: 157 13:22:43 -434.711019 91.0174 BFGS: 158 13:22:44 -435.951126 89.4882 BFGS: 159 13:22:44 -437.185640 87.8695 BFGS: 160 13:22:44 -438.414203 86.2995 BFGS: 161 13:22:45 -439.640933 84.6216 BFGS: 162 13:22:45 -440.861689 83.0450 BFGS: 163 13:22:46 -442.082585 81.3065 BFGS: 164 13:22:46 -443.294096 79.7602 BFGS: 165 13:22:46 -444.506905 77.9922 BFGS: 166 13:22:47 -445.709842 76.4527 BFGS: 167 13:22:47 -446.913624 74.7496 BFGS: 168 13:22:47 -448.110015 73.1994 BFGS: 169 13:22:48 -449.305951 71.5918 BFGS: 170 13:22:48 -450.498940 70.0726 BFGS: 171 13:22:48 -451.693830 68.5556 BFGS: 172 13:22:49 -452.889466 67.0990 BFGS: 173 13:22:49 -454.088800 65.6594 BFGS: 174 13:22:49 -455.294013 64.2551 BFGS: 175 13:22:50 -456.505900 62.8631 BFGS: 176 13:22:50 -457.726548 61.4945 BFGS: 177 13:22:50 -458.956394 60.1263 BFGS: 178 13:22:51 -460.197083 58.7696 BFGS: 179 13:22:51 -461.449402 57.3995 BFGS: 180 13:22:51 -462.714346 56.0383 BFGS: 181 13:22:52 -463.990997 54.6508 BFGS: 182 13:22:52 -465.281952 53.2766 BFGS: 183 13:22:52 -466.584874 51.8750 BFGS: 184 13:22:52 -467.902204 50.4852 BFGS: 185 13:22:53 -469.227387 49.0987 BFGS: 186 13:22:53 -470.566131 47.7106 BFGS: 187 13:22:54 -471.908827 46.3504 BFGS: 188 13:22:54 -473.261719 44.9975 BFGS: 189 13:22:55 -474.616947 43.6715 BFGS: 190 13:22:55 -475.979006 42.3632 BFGS: 191 13:22:55 -477.342276 41.0796 BFGS: 192 13:22:55 -478.713269 39.8179 BFGS: 193 13:22:56 -480.082602 38.5849 BFGS: 194 13:22:56 -481.463229 37.3731 BFGS: 195 13:22:56 -482.840431 36.5671 BFGS: 196 13:22:56 -484.234108 36.1354 BFGS: 197 13:22:57 -485.622363 35.6864 BFGS: 198 13:22:57 -487.030604 35.1574 BFGS: 199 13:22:57 -488.441039 34.5966 BFGS: 200 13:22:58 -489.873626 33.9625 BFGS: 201 13:22:58 -491.321370 34.1205 BFGS: 202 13:22:58 -492.794124 34.4329 BFGS: 203 13:22:59 -494.296079 34.7852 BFGS: 204 13:22:59 -495.822343 35.0368 BFGS: 205 13:22:59 -497.357611 35.3395 BFGS: 206 13:23:00 -498.877401 35.5328 BFGS: 207 13:23:00 -500.421104 35.7332 BFGS: 208 13:23:00 -501.954300 35.9109 BFGS: 209 13:23:00 -503.512900 35.9938 BFGS: 210 13:23:01 -505.080904 36.1456 BFGS: 211 13:23:01 -506.671052 36.1466 BFGS: 212 13:23:01 -508.283060 36.2538 BFGS: 213 13:23:01 -509.916278 36.2125 BFGS: 214 13:23:02 -511.577441 36.2595 BFGS: 215 13:23:02 -513.261475 36.1951 BFGS: 216 13:23:02 -514.973377 36.1904 BFGS: 217 13:23:03 -516.707740 36.1159 BFGS: 218 13:23:03 -518.469823 36.0776 BFGS: 219 13:23:03 -520.251699 36.0069 BFGS: 220 13:23:04 -522.053784 35.9479 BFGS: 221 13:23:04 -523.869646 35.8920 BFGS: 222 13:23:04 -525.699403 35.8474 BFGS: 223 13:23:04 -527.537631 35.8232 BFGS: 224 13:23:05 -529.382505 35.8132 BFGS: 225 13:23:05 -531.233939 35.8266 BFGS: 226 13:23:05 -533.087684 35.8651 BFGS: 227 13:23:05 -534.946161 35.9192 BFGS: 228 13:23:06 -536.805720 36.0219 BFGS: 229 13:23:06 -538.671634 36.0850 BFGS: 230 13:23:06 -540.532734 36.2908 BFGS: 231 13:23:06 -542.402348 36.3331 BFGS: 232 13:23:07 -544.274196 36.5807 BFGS: 233 13:23:07 -546.155651 36.8285 BFGS: 234 13:23:07 -548.052035 37.3037 BFGS: 235 13:23:08 -549.960386 38.1817 BFGS: 236 13:23:08 -551.895362 38.4307 BFGS: 237 13:23:09 -553.845987 39.1898 BFGS: 238 13:23:09 -555.827421 39.2961 BFGS: 239 13:23:09 -557.824337 39.7827 BFGS: 240 13:23:09 -559.816982 39.8307 BFGS: 241 13:23:10 -561.816971 39.9838 BFGS: 242 13:23:10 -563.822883 39.9497 BFGS: 243 13:23:10 -565.837417 39.8326 BFGS: 244 13:23:10 -567.852944 39.6065 BFGS: 245 13:23:11 -569.879515 40.3540 BFGS: 246 13:23:11 -571.913112 41.1190 BFGS: 247 13:23:11 -573.955967 41.8467 BFGS: 248 13:23:11 -576.003788 42.5726 BFGS: 249 13:23:11 -578.056794 43.2582 BFGS: 250 13:23:12 -580.110807 43.9492 BFGS: 251 13:23:12 -582.162800 44.5883 BFGS: 252 13:23:13 -584.206521 45.2370 BFGS: 253 13:23:13 -586.237900 45.8141 BFGS: 254 13:23:13 -588.245791 46.4180 BFGS: 255 13:23:14 -590.229270 46.9220 BFGS: 256 13:23:14 -592.175155 47.4732 BFGS: 257 13:23:15 -594.090172 47.8881 BFGS: 258 13:23:15 -595.967184 48.3610 BFGS: 259 13:23:15 -597.821434 48.9187 BFGS: 260 13:23:16 -599.652060 49.0695 BFGS: 261 13:23:16 -601.473497 49.6638 BFGS: 262 13:23:17 -603.290100 49.7950 BFGS: 263 13:23:18 -605.115240 50.2452 BFGS: 264 13:23:18 -606.953953 50.4299 BFGS: 265 13:23:18 -608.817393 50.6970 BFGS: 266 13:23:19 -610.712096 50.8278 BFGS: 267 13:23:19 -612.646232 50.9778 BFGS: 268 13:23:19 -614.601951 51.0175 BFGS: 269 13:23:20 -616.532982 51.0181 BFGS: 270 13:23:20 -618.441016 50.9436 BFGS: 271 13:23:20 -620.327380 50.8113 BFGS: 272 13:23:20 -622.197017 50.6156 BFGS: 273 13:23:21 -624.053788 50.3789 BFGS: 274 13:23:21 -625.904653 50.0800 BFGS: 275 13:23:21 -627.755172 49.7355 BFGS: 276 13:23:21 -629.610441 49.3479 BFGS: 277 13:23:21 -631.473844 48.9101 BFGS: 278 13:23:21 -633.349417 48.4290 BFGS: 279 13:23:22 -635.238653 47.8960 BFGS: 280 13:23:22 -637.142388 47.3205 BFGS: 281 13:23:22 -639.063422 46.6878 BFGS: 282 13:23:22 -641.005146 46.0014 BFGS: 283 13:23:22 -642.969544 45.2458 BFGS: 284 13:23:23 -644.963717 44.4305 BFGS: 285 13:23:23 -646.982351 43.5201 BFGS: 286 13:23:23 -649.034217 42.5547 BFGS: 287 13:23:23 -651.102102 41.4750 BFGS: 288 13:23:24 -653.207432 40.3701 BFGS: 289 13:23:24 -655.304672 39.1404 BFGS: 290 13:23:24 -657.446741 37.9120 BFGS: 291 13:23:24 -659.575204 36.5711 BFGS: 292 13:23:24 -661.716901 35.2315 BFGS: 293 13:23:24 -663.846541 34.3746 BFGS: 294 13:23:24 -665.989811 35.2653 BFGS: 295 13:23:25 -668.140835 36.0845 BFGS: 296 13:23:25 -670.300538 36.7075 BFGS: 297 13:23:25 -672.452570 37.1856 BFGS: 298 13:23:25 -674.596517 37.4816 BFGS: 299 13:23:25 -676.729452 37.6069 BFGS: 300 13:23:26 -678.849531 37.5495 BFGS: 301 13:23:26 -680.958829 37.3146 BFGS: 302 13:23:26 -683.060760 36.9118 BFGS: 303 13:23:27 -685.152860 36.3753 BFGS: 304 13:23:27 -687.242121 35.7242 BFGS: 305 13:23:27 -689.327447 34.9959 BFGS: 306 13:23:27 -691.410357 34.2162 BFGS: 307 13:23:28 -693.491280 33.4174 BFGS: 308 13:23:28 -695.570358 32.6019 BFGS: 309 13:23:28 -697.653248 31.7880 BFGS: 310 13:23:28 -699.735611 30.9760 BFGS: 311 13:23:29 -701.820671 30.4724 BFGS: 312 13:23:29 -703.908680 30.5182 BFGS: 313 13:23:29 -706.000109 30.5370 BFGS: 314 13:23:30 -708.097268 30.5725 BFGS: 315 13:23:30 -710.197714 30.5649 BFGS: 316 13:23:30 -712.303621 30.5954 BFGS: 317 13:23:31 -714.409678 30.5598 BFGS: 318 13:23:31 -716.518690 30.6010 BFGS: 319 13:23:32 -718.633031 30.5162 BFGS: 320 13:23:32 -720.753300 30.5745 BFGS: 321 13:23:33 -722.877778 30.4496 BFGS: 322 13:23:33 -725.006783 30.4935 BFGS: 323 13:23:33 -727.144305 30.3793 BFGS: 324 13:23:33 -729.285494 30.3681 BFGS: 325 13:23:34 -731.436254 30.2852 BFGS: 326 13:23:34 -733.592556 30.2204 BFGS: 327 13:23:34 -735.763375 30.1560 BFGS: 328 13:23:35 -737.937212 30.0537 BFGS: 329 13:23:35 -740.132384 29.9945 BFGS: 330 13:23:36 -742.336767 29.8630 BFGS: 331 13:23:36 -744.565110 29.7992 BFGS: 332 13:23:36 -746.794672 29.6541 BFGS: 333 13:23:37 -749.010751 29.5799 BFGS: 334 13:23:37 -751.208465 29.4384 BFGS: 335 13:23:37 -753.393842 29.3455 BFGS: 336 13:23:38 -755.561820 29.2088 BFGS: 337 13:23:38 -757.717836 29.1034 BFGS: 338 13:23:39 -759.856363 28.9698 BFGS: 339 13:23:39 -761.976164 28.8570 BFGS: 340 13:23:39 -764.081149 28.9958 BFGS: 341 13:23:40 -766.178554 29.8735 BFGS: 342 13:23:40 -768.258632 30.7322 BFGS: 343 13:23:41 -770.334814 31.5927 BFGS: 344 13:23:41 -772.407421 32.4337 BFGS: 345 13:23:41 -774.481379 33.2753 BFGS: 346 13:23:42 -776.553632 34.0997 BFGS: 347 13:23:42 -778.625868 34.9218 BFGS: 348 13:23:43 -780.697198 35.7302 BFGS: 349 13:23:43 -782.777604 36.5265 BFGS: 350 13:23:43 -784.866977 37.3125 BFGS: 351 13:23:43 -786.966789 38.0813 BFGS: 352 13:23:44 -789.081750 38.8415 BFGS: 353 13:23:44 -791.213987 39.5785 BFGS: 354 13:23:44 -793.367396 40.3057 BFGS: 355 13:23:44 -795.545528 41.0020 BFGS: 356 13:23:45 -797.751530 41.6863 BFGS: 357 13:23:45 -799.991162 42.3290 BFGS: 358 13:23:45 -802.265592 42.9645 BFGS: 359 13:23:46 -804.580722 43.5385 BFGS: 360 13:23:46 -806.943122 44.1067 BFGS: 361 13:23:46 -809.356405 44.5998 BFGS: 362 13:23:47 -811.822767 45.0947 BFGS: 363 13:23:47 -814.350864 45.4869 BFGS: 364 13:23:47 -816.949264 45.8871 BFGS: 365 13:23:48 -819.623180 46.1682 BFGS: 366 13:23:48 -822.372299 46.4503 BFGS: 367 13:23:48 -825.208203 46.6009 BFGS: 368 13:23:49 -828.131951 46.7448 BFGS: 369 13:23:49 -831.054589 46.7511 BFGS: 370 13:23:50 -833.992100 46.7305 BFGS: 371 13:23:50 -836.938514 46.5859 BFGS: 372 13:23:50 -839.911989 46.4038 BFGS: 373 13:23:51 -842.908085 46.0971 BFGS: 374 13:23:52 -845.949104 45.7379 BFGS: 375 13:23:52 -849.031736 45.2662 BFGS: 376 13:23:53 -852.178882 44.7143 BFGS: 377 13:23:53 -855.391978 44.0496 BFGS: 378 13:23:54 -858.697000 43.2878 BFGS: 379 13:23:54 -862.068056 42.4123 BFGS: 380 13:23:55 -865.491459 41.4385 BFGS: 381 13:23:56 -868.967930 40.3660 BFGS: 382 13:23:56 -872.520116 39.1891 BFGS: 383 13:23:57 -876.152878 37.9137 BFGS: 384 13:23:57 -879.871378 36.5396 BFGS: 385 13:23:57 -883.680623 35.0626 BFGS: 386 13:23:58 -887.519784 34.0870 BFGS: 387 13:23:58 -891.274568 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-1429.483636 3.5203 BFGS: 1018 13:27:18 -1429.493512 3.5699 BFGS: 1019 13:27:19 -1429.510738 3.6033 BFGS: 1020 13:27:19 -1429.533317 3.5769 BFGS: 1021 13:27:19 -1429.559777 3.5285 BFGS: 1022 13:27:20 -1429.589514 3.4417 BFGS: 1023 13:27:20 -1429.621017 3.3379 BFGS: 1024 13:27:20 -1429.653599 3.2105 BFGS: 1025 13:27:21 -1429.686454 3.0636 BFGS: 1026 13:27:21 -1429.718084 2.9119 BFGS: 1027 13:27:21 -1429.748897 2.7395 BFGS: 1028 13:27:21 -1429.777675 2.5590 BFGS: 1029 13:27:22 -1429.803959 2.3656 BFGS: 1030 13:27:22 -1429.827129 2.1695 BFGS: 1031 13:27:22 -1429.847359 1.9520 BFGS: 1032 13:27:22 -1429.863565 1.7349 BFGS: 1033 13:27:23 -1429.875821 1.5276 BFGS: 1034 13:27:23 -1429.883174 1.4434 BFGS: 1035 13:27:23 -1429.885257 1.3755 BFGS: 1036 13:27:23 -1429.885444 1.3755 BFGS: 1037 13:27:24 -1429.885934 1.3670 BFGS: 1038 13:27:24 -1429.886033 1.3799 BFGS: 1039 13:27:24 -1429.886269 1.3915 BFGS: 1040 13:27:25 -1429.886598 1.4062 BFGS: 1041 13:27:25 -1429.887420 1.4260 BFGS: 1042 13:27:25 -1429.889081 1.4398 BFGS: 1043 13:27:25 -1429.892790 1.4635 BFGS: 1044 13:27:25 -1429.900747 1.4478 BFGS: 1045 13:27:26 -1429.916887 1.4122 BFGS: 1046 13:27:26 -1429.951328 1.4020 BFGS: 1047 13:27:26 -1430.010656 1.4506 BFGS: 1048 13:27:26 -1430.078448 1.2923 BFGS: 1049 13:27:26 -1430.115963 1.0845 BFGS: 1050 13:27:26 -1430.142728 0.8820 BFGS: 1051 13:27:27 -1430.159456 0.6267 BFGS: 1052 13:27:27 -1430.165688 0.3175 BFGS: 1053 13:27:27 -1430.165878 0.2983 BFGS: 1054 13:27:27 -1430.165965 0.2864 BFGS: 1055 13:27:28 -1430.165980 0.2887 BFGS: 1056 13:27:28 -1430.166002 0.2956 BFGS: 1057 13:27:28 -1430.166009 0.2980 BFGS: 1058 13:27:28 -1430.166027 0.2978 BFGS: 1059 13:27:29 -1430.166049 0.2962 BFGS: 1060 13:27:29 -1430.166107 0.2884 BFGS: 1061 13:27:29 -1430.166237 0.2766 BFGS: 1062 13:27:30 -1430.166570 0.2641 BFGS: 1063 13:27:30 -1430.167392 0.2681 BFGS: 1064 13:27:30 -1430.169232 0.3140 BFGS: 1065 13:27:30 -1430.173534 0.3617 BFGS: 1066 13:27:31 -1430.180263 0.3517 BFGS: 1067 13:27:31 -1430.187472 0.2664 BFGS: 1068 13:27:31 -1430.190914 0.1153 BFGS: 1069 13:27:31 -1430.191626 0.0425 BFGS: 1070 13:27:32 -1430.191733 0.0265 BFGS: 1071 13:27:32 -1430.191772 0.0141 BFGS: 1072 13:27:32 -1430.191782 0.0038 BFGS: 1073 13:27:33 -1430.191783 0.0013 BFGS: 1074 13:27:33 -1430.191783 0.0005 BFGS: 1075 13:27:33 -1430.191783 0.0003 BFGS: 1076 13:27:33 -1430.191783 0.0001 BFGS: 1077 13:27:34 -1430.191783 0.0000 BFGS: 1078 13:27:34 -1430.191783 0.0000 BFGS: 1079 13:27:34 -1430.191783 0.0000 BFGS: 1080 13:27:34 -1430.191783 0.0000 BFGS: 1081 13:27:35 -1430.191783 0.0000 BFGS: 1082 13:27:35 -1430.191783 0.0000 BFGS: 1083 13:27:35 -1430.191783 0.0000 BFGS: 1084 13:27:36 -1430.191783 0.0000 BFGS: 1085 13:27:36 -1430.191783 0.0000 BFGS: 1086 13:27:36 -1430.191783 0.0000 Minimization converged after 1086 steps. Maximum force component: 1.976129712177952e-08 eV/Angstrom Maximum stress component: 3.850241109162358e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', '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'] basis = [[0.94437904 0.25 0.11672685] [0.05562096 0.75 0.88327315] [0.53383742 0.25 0.61153532] [0.46616258 0.75 0.38846468] [0.17284399 0.58873783 0.38985832] [0.82715601 0.08873783 0.61014168] [0.82715601 0.41126217 0.61014168] [0.17284399 0.91126217 0.38985832] [0.93957455 0.43541345 0.27447217] [0.06042545 0.93541345 0.72552783] [0.06042545 0.56458655 0.72552783] [0.93957455 0.06458655 0.27447217] [0.58458405 0.53746536 0.14144866] [0.41541595 0.03746536 0.85855134] [0.41541595 0.46253464 0.85855134] [0.58458405 0.96253464 0.14144866] [0.09443224 0.5860667 0.05558709] [0.90556776 0.0860667 0.94441291] [0.90556776 0.4139333 0.94441291] [0.09443224 0.9139333 0.05558709] [0.61005256 0.25 0.97459902] [0.38994744 0.75 0.02540098] [0.3101806 0.68787834 0.63632594] [0.6898194 0.18787834 0.36367406] [0.6898194 0.31212166 0.36367406] [0.3101806 0.81212166 0.63632594] [0.38128792 0.66915365 0.17785688] [0.61871208 0.16915365 0.82214312] [0.61871208 0.33084635 0.82214312] [0.38128792 0.83084635 0.17785688] [0.70732266 0.68824667 0.07452507] [0.29267734 0.18824667 0.92547493] [0.29267734 0.31175333 0.92547493] [0.70732266 0.81175333 0.07452507] [0.09382608 0.25 0.41967021] [0.90617392 0.75 0.58032979] [0.01201383 0.25 0.7624476 ] [0.98798617 0.75 0.2375524 ] [0.5656834 0.64419304 0.83387661] [0.4343166 0.14419304 0.16612339] [0.4343166 0.35580696 0.16612339] [0.5656834 0.85580696 0.83387661] [0.64775877 0.58205545 0.49529013] [0.35224123 0.08205545 0.50470987] [0.35224123 0.41794455 0.50470987] [0.64775877 0.91794455 0.49529013]] cellpar = Cell([[3.70112188677854, 2.2943652876807064e-17, 0.45466426342290506], [-2.000830651535584e-17, 10.458099017350598, -1.386347071461129e-16], [0.3274464461739345, -3.777290883357877e-17, 5.933187891903763]]) forces = [[-6.01712922e-09 4.44016096e-26 -1.28355500e-08] [ 6.01712922e-09 -4.44016096e-26 1.28355500e-08] [-7.58783475e-09 -7.09799461e-26 2.65168938e-09] [ 7.58783475e-09 7.12439456e-26 -2.65168938e-09] [-4.26939953e-11 7.88234303e-10 1.46914986e-09] [ 4.26939953e-11 7.88234303e-10 -1.46914986e-09] [ 4.26939953e-11 -7.88234303e-10 -1.46914986e-09] [-4.26939953e-11 -7.88234303e-10 1.46914986e-09] [-1.36789007e-09 7.19773773e-09 2.59648751e-09] [ 1.36789007e-09 7.19773773e-09 -2.59648751e-09] [ 1.36789007e-09 -7.19773773e-09 -2.59648751e-09] [-1.36789007e-09 -7.19773773e-09 2.59648751e-09] [ 3.73605936e-09 -1.17735380e-08 -1.48920104e-11] [-3.73605936e-09 -1.17735380e-08 1.48920104e-11] [-3.73605936e-09 1.17735380e-08 1.48920104e-11] [ 3.73605936e-09 1.17735380e-08 -1.48920104e-11] [ 4.00279088e-09 -9.46232461e-09 -1.00401404e-08] [-4.00279088e-09 -9.46232461e-09 1.00401404e-08] [-4.00279088e-09 9.46232461e-09 1.00401404e-08] [ 4.00279088e-09 9.46232461e-09 -1.00401404e-08] [-4.67698229e-09 -5.41009141e-26 3.10368065e-09] [ 4.67698229e-09 5.38369146e-26 -3.10368065e-09] [-1.08458276e-09 1.97612971e-08 2.40881538e-09] [ 1.08458276e-09 1.97612971e-08 -2.40881538e-09] [ 1.08458276e-09 -1.97612971e-08 -2.40881538e-09] [-1.08458276e-09 -1.97612971e-08 2.40881538e-09] [ 1.08149505e-09 4.58942604e-11 1.68159660e-09] [-1.08149505e-09 4.58942604e-11 -1.68159660e-09] [-1.08149505e-09 -4.58942604e-11 -1.68159660e-09] [ 1.08149505e-09 -4.58942604e-11 1.68159660e-09] [-4.01381714e-09 4.13393749e-09 6.39896035e-10] [ 4.01381714e-09 4.13393749e-09 -6.39896035e-10] [ 4.01381714e-09 -4.13393749e-09 -6.39896035e-10] [-4.01381714e-09 -4.13393749e-09 6.39896035e-10] [-1.90051088e-09 2.90573689e-26 -6.25050855e-09] [ 1.90051088e-09 -2.91233688e-26 6.25050855e-09] [ 6.79028621e-09 2.81399111e-26 2.90129097e-09] [-6.79028621e-09 -2.81316611e-26 -2.90129097e-09] [-5.17545215e-09 -1.84945049e-09 -3.57943919e-09] [ 5.17545215e-09 -1.84945049e-09 3.57943919e-09] [ 5.17545215e-09 1.84945049e-09 3.57943919e-09] [-5.17545215e-09 1.84945049e-09 -3.57943919e-09] [-2.57087941e-09 -3.07896686e-09 -2.25368528e-09] [ 2.57087941e-09 -3.07896686e-09 2.25368528e-09] [ 2.57087941e-09 3.07896686e-09 2.25368528e-09] [-2.57087941e-09 3.07896686e-09 -2.25368528e-09]] stress = [ 2.88850703e-10 3.85024111e-10 -1.77869998e-11 3.08412448e-28 7.93915336e-11 -5.29667757e-27] energy per atom = -31.091125725390494 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0