element(s): ['Cl', 'I', 'K'] AFLOW prototype label: A4BC_mP24_14_4e_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.015', '1.1021437', '0.49397618', '77.8464', '0.75162822', '0.31850462', '0.51693028', '0.78573557', '0.61974872', '0.90387898', '0.5901486', '0.51672318', '0.66101239', '0.95739635', '0.41239588', '0.75494575', '0.76087798', '0.46908276', '0.71671818', '0.96856808', '0.12404718', '0.73396246'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'I', 'K'] representative atom coordinates = [[0.24837178 0.31850462 0.7314415 ] [0.21426443 0.61974872 0.31038545] [0.4098514 0.51672318 0.74883901] [0.04260365 0.41239588 0.2876579 ] [0.23912202 0.46908276 0.52240384] [0.03143192 0.12404718 0.29746946]] spacegroup = 14 cell = [[13.2473, 0, 0], [0, 14.3444, 0], [-1.790331874193, 0, 6.1747905705577]] ========================================= Step Time Energy fmax BFGS: 0 13:57:41 -94.317638 4.6295 BFGS: 1 13:57:41 -96.670841 4.5030 BFGS: 2 13:57:41 -98.786450 4.4646 BFGS: 3 13:57:41 -100.549132 4.3340 BFGS: 4 13:57:41 -101.894919 4.1303 BFGS: 5 13:57:42 -102.849291 3.8914 BFGS: 6 13:57:42 -103.546882 3.6648 BFGS: 7 13:57:42 -104.107001 3.4750 BFGS: 8 13:57:42 -104.594973 3.3253 BFGS: 9 13:57:42 -105.046212 3.2060 BFGS: 10 13:57:42 -105.480044 3.1087 BFGS: 11 13:57:42 -105.906491 3.0263 BFGS: 12 13:57:42 -106.330790 2.9547 BFGS: 13 13:57:42 -106.755588 2.8889 BFGS: 14 13:57:42 -107.182128 2.8260 BFGS: 15 13:57:42 -107.610990 2.7652 BFGS: 16 13:57:42 -108.042407 2.7049 BFGS: 17 13:57:42 -108.476435 2.7040 BFGS: 18 13:57:42 -108.912860 2.7917 BFGS: 19 13:57:42 -109.351665 2.8709 BFGS: 20 13:57:42 -109.792313 2.9439 BFGS: 21 13:57:42 -110.234588 3.0120 BFGS: 22 13:57:42 -110.678421 3.0753 BFGS: 23 13:57:42 -111.123375 3.1350 BFGS: 24 13:57:42 -111.569186 3.1931 BFGS: 25 13:57:42 -112.015993 3.2488 BFGS: 26 13:57:42 -112.463759 3.3050 BFGS: 27 13:57:42 -112.911857 3.3581 BFGS: 28 13:57:42 -113.360284 3.4129 BFGS: 29 13:57:43 -113.809083 3.4667 BFGS: 30 13:57:43 -114.258229 3.5215 BFGS: 31 13:57:43 -114.707711 3.5763 BFGS: 32 13:57:43 -115.157488 3.6330 BFGS: 33 13:57:43 -115.607829 3.6903 BFGS: 34 13:57:43 -116.058380 3.7503 BFGS: 35 13:57:43 -116.509342 3.8109 BFGS: 36 13:57:43 -116.960829 3.8751 BFGS: 37 13:57:43 -117.412736 3.9399 BFGS: 38 13:57:43 -117.865073 4.0091 BFGS: 39 13:57:43 -118.317870 4.0792 BFGS: 40 13:57:43 -118.771098 4.1532 BFGS: 41 13:57:43 -119.224774 4.2287 BFGS: 42 13:57:43 -119.678878 4.3102 BFGS: 43 13:57:43 -120.133976 4.3911 BFGS: 44 13:57:43 -120.589388 4.4775 BFGS: 45 13:57:43 -121.044982 4.5651 BFGS: 46 13:57:43 -121.500292 4.6574 BFGS: 47 13:57:43 -121.955224 4.7473 BFGS: 48 13:57:43 -122.409670 4.8489 BFGS: 49 13:57:43 -122.863900 4.9437 BFGS: 50 13:57:43 -123.316925 5.0495 BFGS: 51 13:57:43 -123.768733 5.1471 BFGS: 52 13:57:43 -124.218872 5.2581 BFGS: 53 13:57:43 -124.667362 5.3570 BFGS: 54 13:57:43 -125.114048 5.4724 BFGS: 55 13:57:43 -125.558529 5.5734 BFGS: 56 13:57:43 -126.000346 5.6902 BFGS: 57 13:57:43 -126.439228 5.7879 BFGS: 58 13:57:43 -126.874844 5.9031 BFGS: 59 13:57:43 -127.307577 6.0035 BFGS: 60 13:57:43 -127.736460 6.1107 BFGS: 61 13:57:43 -128.161588 6.2089 BFGS: 62 13:57:43 -128.582941 6.3071 BFGS: 63 13:57:43 -128.999995 6.5029 BFGS: 64 13:57:44 -129.413066 6.6987 BFGS: 65 13:57:44 -129.821941 6.8857 BFGS: 66 13:57:44 -130.226956 7.0708 BFGS: 67 13:57:44 -130.627647 7.2446 BFGS: 68 13:57:44 -131.024576 7.4197 BFGS: 69 13:57:44 -131.417258 7.5823 BFGS: 70 13:57:44 -131.806678 7.7424 BFGS: 71 13:57:44 -132.192315 7.8877 BFGS: 72 13:57:44 -132.575291 8.0295 BFGS: 73 13:57:44 -132.955175 8.1552 BFGS: 74 13:57:44 -133.333597 8.2749 BFGS: 75 13:57:44 -133.710806 8.3750 BFGS: 76 13:57:44 -134.088494 8.4693 BFGS: 77 13:57:44 -134.467269 8.5453 BFGS: 78 13:57:44 -134.849292 8.6102 BFGS: 79 13:57:44 -135.235316 8.7203 BFGS: 80 13:57:44 -135.628032 8.8593 BFGS: 81 13:57:44 -136.029183 8.9354 BFGS: 82 13:57:44 -136.441491 9.0179 BFGS: 83 13:57:44 -136.866713 9.0380 BFGS: 84 13:57:45 -137.307113 9.0532 BFGS: 85 13:57:45 -137.763808 9.2227 BFGS: 86 13:57:45 -138.237670 9.4018 BFGS: 87 13:57:45 -138.728760 9.5748 BFGS: 88 13:57:45 -139.235738 9.7493 BFGS: 89 13:57:45 -139.756982 9.9217 BFGS: 90 13:57:46 -140.289487 10.0968 BFGS: 91 13:57:46 -140.831192 10.2683 BFGS: 92 13:57:46 -141.376902 10.4511 BFGS: 93 13:57:46 -141.926044 10.6379 BFGS: 94 13:57:46 -142.477411 10.8326 BFGS: 95 13:57:47 -143.029719 11.0333 BFGS: 96 13:57:47 -143.582139 11.2463 BFGS: 97 13:57:47 -144.133988 11.4683 BFGS: 98 13:57:47 -144.684776 11.7020 BFGS: 99 13:57:47 -145.234504 11.9459 BFGS: 100 13:57:47 -145.782709 12.2023 BFGS: 101 13:57:48 -146.329538 12.4680 BFGS: 102 13:57:48 -146.874440 12.7491 BFGS: 103 13:57:48 -147.417981 13.0404 BFGS: 104 13:57:48 -147.959388 13.3474 BFGS: 105 13:57:48 -148.499599 13.6617 BFGS: 106 13:57:48 -149.038176 13.9901 BFGS: 107 13:57:48 -149.576296 14.3258 BFGS: 108 13:57:48 -150.114591 14.6711 BFGS: 109 13:57:48 -150.654908 15.0211 BFGS: 110 13:57:49 -151.198971 15.3733 BFGS: 111 13:57:49 -151.748332 15.7347 BFGS: 112 13:57:49 -152.305863 16.0982 BFGS: 113 13:57:49 -152.873460 16.4639 BFGS: 114 13:57:49 -153.452452 16.8370 BFGS: 115 13:57:49 -154.043938 17.2208 BFGS: 116 13:57:49 -154.649631 18.2102 BFGS: 117 13:57:50 -155.271899 19.2174 BFGS: 118 13:57:50 -155.913920 20.1951 BFGS: 119 13:57:50 -156.580433 21.1316 BFGS: 120 13:57:50 -157.280286 22.0137 BFGS: 121 13:57:50 -158.024047 22.8313 BFGS: 122 13:57:50 -158.820683 23.5778 BFGS: 123 13:57:50 -159.673035 24.2520 BFGS: 124 13:57:50 -160.576519 24.8435 BFGS: 125 13:57:50 -161.521491 25.3629 BFGS: 126 13:57:50 -162.500294 25.8012 BFGS: 127 13:57:51 -163.508344 26.1653 BFGS: 128 13:57:51 -164.544490 26.4509 BFGS: 129 13:57:51 -165.606369 26.6632 BFGS: 130 13:57:51 -166.699210 26.7767 BFGS: 131 13:57:51 -167.830674 26.7955 BFGS: 132 13:57:51 -169.031362 26.6486 BFGS: 133 13:57:51 -170.340020 26.3822 BFGS: 134 13:57:51 -171.795151 25.9096 BFGS: 135 13:57:51 -173.385843 25.3982 BFGS: 136 13:57:51 -175.115518 24.6974 BFGS: 137 13:57:52 -176.937838 24.0731 BFGS: 138 13:57:52 -178.862423 23.2464 BFGS: 139 13:57:52 -180.831501 22.5758 BFGS: 140 13:57:52 -182.875641 21.7363 BFGS: 141 13:57:52 -184.930999 21.0073 BFGS: 142 13:57:52 -187.008191 20.2410 BFGS: 143 13:57:52 -189.084498 19.4849 BFGS: 144 13:57:52 -191.184908 18.7551 BFGS: 145 13:57:52 -193.321438 18.0462 BFGS: 146 13:57:53 -195.501402 18.1068 BFGS: 147 13:57:53 -197.726645 18.3708 BFGS: 148 13:57:53 -200.002389 18.5934 BFGS: 149 13:57:53 -202.333675 18.7796 BFGS: 150 13:57:53 -204.727243 18.9314 BFGS: 151 13:57:53 -207.190453 19.0472 BFGS: 152 13:57:53 -209.733562 19.1344 BFGS: 153 13:57:54 -212.374838 19.1895 BFGS: 154 13:57:54 -215.139570 19.2072 BFGS: 155 13:57:54 -218.056467 19.1759 BFGS: 156 13:57:54 -221.148131 19.0815 BFGS: 157 13:57:54 -224.406953 18.8957 BFGS: 158 13:57:54 -227.360616 18.5760 BFGS: 159 13:57:54 -229.906658 18.0695 BFGS: 160 13:57:55 -232.554475 17.1861 BFGS: 161 13:57:55 -235.079849 16.0974 BFGS: 162 13:57:55 -237.555117 14.8274 BFGS: 163 13:57:55 -239.767593 13.3482 BFGS: 164 13:57:55 -241.640581 11.7215 BFGS: 165 13:57:55 -243.241267 10.0919 BFGS: 166 13:57:55 -244.646114 8.6918 BFGS: 167 13:57:55 -245.954843 7.5848 BFGS: 168 13:57:56 -247.227248 6.9242 BFGS: 169 13:57:56 -248.464512 6.5589 BFGS: 170 13:57:56 -249.627332 6.2350 BFGS: 171 13:57:56 -250.722652 5.9553 BFGS: 172 13:57:56 -251.768944 5.7135 BFGS: 173 13:57:57 -252.783475 5.5017 BFGS: 174 13:57:57 -253.781374 5.3129 BFGS: 175 13:57:57 -254.773120 5.1405 BFGS: 176 13:57:57 -255.764356 5.2764 BFGS: 177 13:57:58 -256.757799 5.4410 BFGS: 178 13:57:58 -257.755259 5.6223 BFGS: 179 13:57:58 -258.756735 5.8256 BFGS: 180 13:57:58 -259.770953 6.0547 BFGS: 181 13:57:59 -260.809385 6.3073 BFGS: 182 13:57:59 -261.885050 6.5790 BFGS: 183 13:57:59 -263.019269 6.8853 BFGS: 184 13:57:59 -264.235580 7.2133 BFGS: 185 13:57:59 -265.488043 7.5577 BFGS: 186 13:57:59 -266.782309 7.8933 BFGS: 187 13:58:00 -268.133574 8.2313 BFGS: 188 13:58:00 -269.544631 8.5605 BFGS: 189 13:58:00 -271.020344 8.8761 BFGS: 190 13:58:00 -272.563185 9.1623 BFGS: 191 13:58:00 -274.182987 9.4450 BFGS: 192 13:58:00 -275.891877 9.7100 BFGS: 193 13:58:01 -277.707398 9.9592 BFGS: 194 13:58:01 -279.601090 10.1441 BFGS: 195 13:58:01 -281.369054 10.0740 BFGS: 196 13:58:01 -283.193301 10.0220 BFGS: 197 13:58:01 -285.021562 9.9206 BFGS: 198 13:58:01 -286.851671 9.7599 BFGS: 199 13:58:01 -288.668454 9.5295 BFGS: 200 13:58:01 -290.468310 9.2247 BFGS: 201 13:58:01 -292.243890 8.8182 BFGS: 202 13:58:02 -293.997266 8.2722 BFGS: 203 13:58:02 -295.738930 8.3287 BFGS: 204 13:58:02 -297.495274 9.0222 BFGS: 205 13:58:02 -299.078517 9.5105 BFGS: 206 13:58:02 -300.592046 9.8019 BFGS: 207 13:58:02 -302.046960 9.9101 BFGS: 208 13:58:03 -303.426568 9.9092 BFGS: 209 13:58:03 -304.758087 9.8497 BFGS: 210 13:58:03 -306.057296 9.8124 BFGS: 211 13:58:03 -307.330726 10.0701 BFGS: 212 13:58:03 -308.586339 10.2932 BFGS: 213 13:58:03 -309.826795 10.5051 BFGS: 214 13:58:04 -311.057868 10.7097 BFGS: 215 13:58:04 -312.281237 10.9195 BFGS: 216 13:58:04 -313.499589 11.1357 BFGS: 217 13:58:04 -314.714830 11.3667 BFGS: 218 13:58:04 -315.929512 11.6091 BFGS: 219 13:58:04 -317.144317 12.0221 BFGS: 220 13:58:04 -318.359287 12.7451 BFGS: 221 13:58:05 -319.576331 13.5584 BFGS: 222 13:58:05 -320.796457 14.4523 BFGS: 223 13:58:05 -322.017245 15.4173 BFGS: 224 13:58:05 -323.238719 16.4301 BFGS: 225 13:58:05 -324.461656 17.4777 BFGS: 226 13:58:05 -325.684260 18.5358 BFGS: 227 13:58:06 -326.905157 19.5906 BFGS: 228 13:58:06 -328.123445 20.6136 BFGS: 229 13:58:06 -329.339790 21.5839 BFGS: 230 13:58:06 -330.551599 22.4747 BFGS: 231 13:58:06 -331.759958 23.2613 BFGS: 232 13:58:06 -332.962892 23.9195 BFGS: 233 13:58:06 -334.160375 24.4240 BFGS: 234 13:58:07 -335.354779 24.7477 BFGS: 235 13:58:07 -336.546052 24.8669 BFGS: 236 13:58:07 -337.735309 24.7584 BFGS: 237 13:58:07 -338.923715 24.4058 BFGS: 238 13:58:07 -340.114618 23.7878 BFGS: 239 13:58:08 -341.306242 22.8930 BFGS: 240 13:58:08 -342.501138 21.7143 BFGS: 241 13:58:08 -343.695632 20.2554 BFGS: 242 13:58:08 -344.874010 18.5491 BFGS: 243 13:58:08 -346.016929 16.6339 BFGS: 244 13:58:08 -347.089107 14.5974 BFGS: 245 13:58:09 -348.065372 12.5403 BFGS: 246 13:58:09 -348.900414 10.6995 BFGS: 247 13:58:09 -349.660721 9.1168 BFGS: 248 13:58:09 -350.409084 7.8017 BFGS: 249 13:58:09 -351.199002 7.8800 BFGS: 250 13:58:10 -352.015452 8.2858 BFGS: 251 13:58:10 -352.816727 8.6383 BFGS: 252 13:58:10 -353.602232 8.9265 BFGS: 253 13:58:10 -354.376188 9.1645 BFGS: 254 13:58:10 -355.141771 9.3660 BFGS: 255 13:58:10 -355.902310 9.5413 BFGS: 256 13:58:11 -356.657100 9.6886 BFGS: 257 13:58:11 -357.411750 9.8230 BFGS: 258 13:58:11 -358.165270 9.9485 BFGS: 259 13:58:11 -358.917753 10.0648 BFGS: 260 13:58:11 -359.669821 10.1796 BFGS: 261 13:58:11 -360.421156 10.2890 BFGS: 262 13:58:11 -361.172496 10.4015 BFGS: 263 13:58:12 -361.922440 10.5079 BFGS: 264 13:58:12 -362.672516 10.6174 BFGS: 265 13:58:12 -363.421922 10.7222 BFGS: 266 13:58:12 -364.172071 10.8267 BFGS: 267 13:58:12 -364.922922 10.9653 BFGS: 268 13:58:13 -365.667759 11.0674 BFGS: 269 13:58:13 -366.412320 11.1698 BFGS: 270 13:58:13 -367.157742 11.2693 BFGS: 271 13:58:13 -367.901948 11.3630 BFGS: 272 13:58:13 -368.647253 11.4574 BFGS: 273 13:58:14 -369.393058 11.5556 BFGS: 274 13:58:14 -370.138899 11.6564 BFGS: 275 13:58:14 -370.883922 11.7456 BFGS: 276 13:58:14 -371.632015 11.8299 BFGS: 277 13:58:14 -372.382490 11.9157 BFGS: 278 13:58:15 -373.135304 11.9929 BFGS: 279 13:58:15 -373.892664 12.0705 BFGS: 280 13:58:15 -374.652410 12.1429 BFGS: 281 13:58:15 -375.416125 12.2098 BFGS: 282 13:58:15 -376.184243 12.2711 BFGS: 283 13:58:16 -376.957240 12.3256 BFGS: 284 13:58:16 -377.735668 12.3789 BFGS: 285 13:58:16 -378.519109 12.4125 BFGS: 286 13:58:16 -379.309647 12.4470 BFGS: 287 13:58:17 -380.105046 12.4501 BFGS: 288 13:58:17 -380.911785 12.4372 BFGS: 289 13:58:17 -381.727739 12.4025 BFGS: 290 13:58:17 -382.553927 12.3451 BFGS: 291 13:58:17 -383.388668 12.2405 BFGS: 292 13:58:17 -384.239092 12.0945 BFGS: 293 13:58:18 -385.099620 11.8763 BFGS: 294 13:58:18 -385.977631 12.0246 BFGS: 295 13:58:18 -386.870564 12.6458 BFGS: 296 13:58:18 -387.782345 13.1889 BFGS: 297 13:58:18 -388.722550 13.5530 BFGS: 298 13:58:18 -389.591042 13.5255 BFGS: 299 13:58:19 -390.347095 12.9896 BFGS: 300 13:58:19 -391.088510 12.1178 BFGS: 301 13:58:19 -391.860037 11.1797 BFGS: 302 13:58:19 -392.674446 10.8860 BFGS: 303 13:58:19 -393.509628 11.0036 BFGS: 304 13:58:19 -394.357873 10.9706 BFGS: 305 13:58:20 -395.159987 10.7642 BFGS: 306 13:58:20 -395.895789 10.6527 BFGS: 307 13:58:20 -396.532651 10.4438 BFGS: 308 13:58:20 -397.137857 10.5638 BFGS: 309 13:58:20 -397.677795 10.4258 BFGS: 310 13:58:21 -398.257379 10.6528 BFGS: 311 13:58:21 -398.808611 10.5412 BFGS: 312 13:58:21 -399.337681 10.7941 BFGS: 313 13:58:21 -399.880675 11.1254 BFGS: 314 13:58:21 -400.436162 11.3719 BFGS: 315 13:58:22 -401.000643 11.5747 BFGS: 316 13:58:22 -401.570128 11.7338 BFGS: 317 13:58:22 -402.141049 11.8681 BFGS: 318 13:58:22 -402.709277 11.9709 BFGS: 319 13:58:23 -403.272042 12.0599 BFGS: 320 13:58:23 -403.827352 12.1227 BFGS: 321 13:58:23 -404.373075 12.1600 BFGS: 322 13:58:23 -404.908501 12.1701 BFGS: 323 13:58:23 -405.433396 12.1364 BFGS: 324 13:58:23 -405.948351 12.0726 BFGS: 325 13:58:23 -406.455979 11.9639 BFGS: 326 13:58:23 -406.959817 11.8118 BFGS: 327 13:58:24 -407.463698 11.6119 BFGS: 328 13:58:24 -407.966886 11.3669 BFGS: 329 13:58:24 -408.470938 11.0810 BFGS: 330 13:58:24 -408.973093 10.7588 BFGS: 331 13:58:24 -409.470915 10.4104 BFGS: 332 13:58:24 -409.961094 10.0392 BFGS: 333 13:58:25 -410.442090 9.6415 BFGS: 334 13:58:25 -410.910482 9.2440 BFGS: 335 13:58:25 -411.364669 8.8252 BFGS: 336 13:58:25 -411.803148 8.6928 BFGS: 337 13:58:26 -412.225198 8.5755 BFGS: 338 13:58:26 -412.629869 8.4426 BFGS: 339 13:58:26 -413.017094 8.3064 BFGS: 340 13:58:26 -413.387773 8.1683 BFGS: 341 13:58:27 -413.741643 8.0154 BFGS: 342 13:58:27 -414.079766 7.8685 BFGS: 343 13:58:27 -414.402768 7.7085 BFGS: 344 13:58:27 -414.712278 7.5429 BFGS: 345 13:58:27 -415.008262 7.3743 BFGS: 346 13:58:28 -415.291958 7.2030 BFGS: 347 13:58:28 -415.564425 7.0825 BFGS: 348 13:58:28 -415.825736 7.0764 BFGS: 349 13:58:28 -416.077195 7.0575 BFGS: 350 13:58:28 -416.319306 7.0294 BFGS: 351 13:58:29 -416.552668 6.9909 BFGS: 352 13:58:29 -416.777973 6.9412 BFGS: 353 13:58:29 -416.995845 6.8823 BFGS: 354 13:58:29 -417.206397 6.8122 BFGS: 355 13:58:29 -417.411572 6.7279 BFGS: 356 13:58:29 -417.611085 6.6275 BFGS: 357 13:58:30 -417.807014 6.5082 BFGS: 358 13:58:30 -418.000486 6.3711 BFGS: 359 13:58:30 -418.194907 6.2063 BFGS: 360 13:58:30 -418.392012 6.0110 BFGS: 361 13:58:31 -418.598470 5.7741 BFGS: 362 13:58:31 -418.820278 5.4809 BFGS: 363 13:58:31 -419.071472 5.1078 BFGS: 364 13:58:31 -419.373545 4.5792 BFGS: 365 13:58:31 -419.753076 4.1545 BFGS: 366 13:58:31 -420.092937 4.1216 BFGS: 367 13:58:32 -420.320681 4.1410 BFGS: 368 13:58:32 -420.476334 4.1270 BFGS: 369 13:58:32 -420.609308 4.1122 BFGS: 370 13:58:32 -420.731462 4.0756 BFGS: 371 13:58:32 -420.844941 4.0372 BFGS: 372 13:58:32 -420.951761 3.9821 BFGS: 373 13:58:33 -421.052542 3.9232 BFGS: 374 13:58:33 -421.148266 3.8612 BFGS: 375 13:58:33 -421.238661 3.7903 BFGS: 376 13:58:33 -421.325281 3.7187 BFGS: 377 13:58:33 -421.408486 3.6404 BFGS: 378 13:58:33 -421.489864 3.5630 BFGS: 379 13:58:34 -421.570394 3.4824 BFGS: 380 13:58:34 -421.652273 3.5235 BFGS: 381 13:58:34 -421.736776 3.6688 BFGS: 382 13:58:34 -421.826773 3.8576 BFGS: 383 13:58:35 -421.924559 4.1134 BFGS: 384 13:58:35 -422.031349 4.3666 BFGS: 385 13:58:35 -422.150126 4.6260 BFGS: 386 13:58:35 -422.281586 4.8768 BFGS: 387 13:58:35 -422.428127 5.1252 BFGS: 388 13:58:36 -422.590419 5.3669 BFGS: 389 13:58:36 -422.768721 5.6036 BFGS: 390 13:58:36 -422.964899 5.8293 BFGS: 391 13:58:36 -423.178504 6.0553 BFGS: 392 13:58:36 -423.410072 6.2654 BFGS: 393 13:58:37 -423.660909 6.4697 BFGS: 394 13:58:37 -423.930187 6.6585 BFGS: 395 13:58:37 -424.217693 6.8345 BFGS: 396 13:58:38 -424.527259 6.9949 BFGS: 397 13:58:38 -424.854920 7.1410 BFGS: 398 13:58:38 -425.200516 7.2635 BFGS: 399 13:58:38 -425.566595 7.3662 BFGS: 400 13:58:39 -425.947989 7.4346 BFGS: 401 13:58:39 -426.332183 7.4747 BFGS: 402 13:58:39 -426.717113 7.4800 BFGS: 403 13:58:39 -427.104968 7.4463 BFGS: 404 13:58:39 -427.494349 7.3692 BFGS: 405 13:58:40 -427.887890 7.2559 BFGS: 406 13:58:40 -428.281991 7.0896 BFGS: 407 13:58:40 -428.673330 6.8934 BFGS: 408 13:58:40 -429.063386 6.6411 BFGS: 409 13:58:40 -429.455972 6.3594 BFGS: 410 13:58:40 -429.853252 6.0178 BFGS: 411 13:58:41 -430.258343 5.6490 BFGS: 412 13:58:41 -430.674352 5.2189 BFGS: 413 13:58:41 -431.104675 4.7567 BFGS: 414 13:58:41 -431.550945 4.5104 BFGS: 415 13:58:42 -432.017319 4.3050 BFGS: 416 13:58:42 -432.506604 4.0736 BFGS: 417 13:58:42 -433.021468 3.7986 BFGS: 418 13:58:42 -433.565217 3.4671 BFGS: 419 13:58:43 -434.137326 3.0403 BFGS: 420 13:58:43 -434.739385 2.4495 BFGS: 421 13:58:43 -435.230767 2.1705 BFGS: 422 13:58:43 -435.486295 2.0663 BFGS: 423 13:58:44 -435.635327 1.6253 BFGS: 424 13:58:44 -435.739978 1.0169 BFGS: 425 13:58:44 -435.778372 0.6467 BFGS: 426 13:58:44 -435.796556 0.5769 BFGS: 427 13:58:45 -435.812974 0.5757 BFGS: 428 13:58:45 -435.821782 0.5538 BFGS: 429 13:58:45 -435.824938 0.5257 BFGS: 430 13:58:45 -435.827378 0.5203 BFGS: 431 13:58:45 -435.830809 0.5074 BFGS: 432 13:58:46 -435.835749 0.5243 BFGS: 433 13:58:46 -435.841707 0.5551 BFGS: 434 13:58:46 -435.848636 0.5936 BFGS: 435 13:58:46 -435.857011 0.6303 BFGS: 436 13:58:46 -435.867420 0.6625 BFGS: 437 13:58:47 -435.880084 0.6802 BFGS: 438 13:58:47 -435.895550 0.6658 BFGS: 439 13:58:47 -435.914440 0.6863 BFGS: 440 13:58:47 -435.938824 0.6597 BFGS: 441 13:58:48 -435.968869 0.5928 BFGS: 442 13:58:48 -436.001408 0.5999 BFGS: 443 13:58:48 -436.031561 0.5385 BFGS: 444 13:58:48 -436.060359 0.5268 BFGS: 445 13:58:48 -436.081765 0.5348 BFGS: 446 13:58:49 -436.095405 0.4469 BFGS: 447 13:58:49 -436.103390 0.3239 BFGS: 448 13:58:50 -436.106703 0.2930 BFGS: 449 13:58:50 -436.108913 0.2617 BFGS: 450 13:58:50 -436.111030 0.2263 BFGS: 451 13:58:50 -436.113232 0.1655 BFGS: 452 13:58:50 -436.115049 0.1647 BFGS: 453 13:58:50 -436.116300 0.1613 BFGS: 454 13:58:51 -436.117052 0.1397 BFGS: 455 13:58:51 -436.117420 0.1090 BFGS: 456 13:58:51 -436.117548 0.0864 BFGS: 457 13:58:51 -436.117583 0.0795 BFGS: 458 13:58:52 -436.117597 0.0788 BFGS: 459 13:58:52 -436.117613 0.0798 BFGS: 460 13:58:52 -436.117641 0.0816 BFGS: 461 13:58:52 -436.117697 0.0837 BFGS: 462 13:58:52 -436.117817 0.0843 BFGS: 463 13:58:53 -436.118059 0.0786 BFGS: 464 13:58:53 -436.118439 0.0712 BFGS: 465 13:58:53 -436.118810 0.0923 BFGS: 466 13:58:53 -436.118958 0.0863 BFGS: 467 13:58:54 -436.118996 0.0753 BFGS: 468 13:58:54 -436.118999 0.0758 BFGS: 469 13:58:54 -436.119004 0.0765 BFGS: 470 13:58:54 -436.119014 0.0776 BFGS: 471 13:58:54 -436.119039 0.0803 BFGS: 472 13:58:54 -436.119100 0.0857 BFGS: 473 13:58:54 -436.119261 0.0969 BFGS: 474 13:58:54 -436.119679 0.1189 BFGS: 475 13:58:54 -436.120787 0.1606 BFGS: 476 13:58:54 -436.122839 0.2079 BFGS: 477 13:58:54 -436.125067 0.2407 BFGS: 478 13:58:54 -436.127477 0.2650 BFGS: 479 13:58:54 -436.130029 0.2882 BFGS: 480 13:58:55 -436.132642 0.3140 BFGS: 481 13:58:55 -436.135308 0.3389 BFGS: 482 13:58:55 -436.138023 0.3621 BFGS: 483 13:58:55 -436.140746 0.3856 BFGS: 484 13:58:55 -436.143524 0.4083 BFGS: 485 13:58:55 -436.146390 0.4304 BFGS: 486 13:58:55 -436.149245 0.4518 BFGS: 487 13:58:55 -436.152136 0.4726 BFGS: 488 13:58:55 -436.155042 0.4926 BFGS: 489 13:58:55 -436.157925 0.5134 BFGS: 490 13:58:55 -436.160804 0.5343 BFGS: 491 13:58:55 -436.163678 0.5551 BFGS: 492 13:58:55 -436.166547 0.5757 BFGS: 493 13:58:56 -436.169422 0.5960 BFGS: 494 13:58:56 -436.172291 0.6159 BFGS: 495 13:58:56 -436.175204 0.6357 BFGS: 496 13:58:56 -436.178072 0.6544 BFGS: 497 13:58:56 -436.180967 0.6734 BFGS: 498 13:58:56 -436.183868 0.6919 BFGS: 499 13:58:56 -436.186790 0.7097 BFGS: 500 13:58:56 -436.189745 0.7266 BFGS: 501 13:58:56 -436.192744 0.7417 BFGS: 502 13:58:56 -436.195786 0.7560 BFGS: 503 13:58:56 -436.198907 0.7686 BFGS: 504 13:58:56 -436.202145 0.7796 BFGS: 505 13:58:56 -436.205399 0.7887 BFGS: 506 13:58:57 -436.208855 0.7960 BFGS: 507 13:58:57 -436.212318 0.8017 BFGS: 508 13:58:57 -436.216027 0.8048 BFGS: 509 13:58:57 -436.219755 0.8083 BFGS: 510 13:58:57 -436.223866 0.8077 BFGS: 511 13:58:57 -436.227921 0.8038 BFGS: 512 13:58:58 -436.232350 0.8046 BFGS: 513 13:58:58 -436.236864 0.8097 BFGS: 514 13:58:58 -436.241634 0.8061 BFGS: 515 13:58:58 -436.246547 0.8071 BFGS: 516 13:58:58 -436.251785 0.7951 BFGS: 517 13:58:58 -436.257062 0.7889 BFGS: 518 13:58:58 -436.262659 0.7703 BFGS: 519 13:58:59 -436.268225 0.7629 BFGS: 520 13:58:59 -436.273917 0.7418 BFGS: 521 13:58:59 -436.279617 0.7244 BFGS: 522 13:58:59 -436.285495 0.7152 BFGS: 523 13:58:59 -436.291225 0.7159 BFGS: 524 13:59:00 -436.297305 0.6947 BFGS: 525 13:59:00 -436.302538 0.7097 BFGS: 526 13:59:00 -436.308622 0.6631 BFGS: 527 13:59:00 -436.313437 0.6786 BFGS: 528 13:59:01 -436.318882 0.6394 BFGS: 529 13:59:01 -436.323581 0.6340 BFGS: 530 13:59:01 -436.328078 0.6123 BFGS: 531 13:59:01 -436.332316 0.5931 BFGS: 532 13:59:02 -436.336328 0.5726 BFGS: 533 13:59:02 -436.340015 0.5460 BFGS: 534 13:59:02 -436.343428 0.5216 BFGS: 535 13:59:02 -436.346562 0.4932 BFGS: 536 13:59:02 -436.349425 0.4689 BFGS: 537 13:59:03 -436.352004 0.4468 BFGS: 538 13:59:03 -436.354387 0.4248 BFGS: 539 13:59:03 -436.356609 0.3967 BFGS: 540 13:59:04 -436.358614 0.3754 BFGS: 541 13:59:04 -436.360549 0.3387 BFGS: 542 13:59:04 -436.362190 0.3288 BFGS: 543 13:59:04 -436.363877 0.2723 BFGS: 544 13:59:04 -436.365223 0.2771 BFGS: 545 13:59:05 -436.366607 0.2432 BFGS: 546 13:59:05 -436.367834 0.2210 BFGS: 547 13:59:05 -436.368999 0.1851 BFGS: 548 13:59:05 -436.370047 0.1734 BFGS: 549 13:59:05 -436.370968 0.1680 BFGS: 550 13:59:06 -436.371822 0.1511 BFGS: 551 13:59:06 -436.372462 0.1312 BFGS: 552 13:59:06 -436.373001 0.0872 BFGS: 553 13:59:06 -436.373194 0.0573 BFGS: 554 13:59:07 -436.373340 0.0353 BFGS: 555 13:59:07 -436.373517 0.0428 BFGS: 556 13:59:07 -436.373547 0.0109 BFGS: 557 13:59:07 -436.373551 0.0025 BFGS: 558 13:59:07 -436.373552 0.0013 BFGS: 559 13:59:08 -436.373552 0.0003 BFGS: 560 13:59:08 -436.373552 0.0003 BFGS: 561 13:59:08 -436.373552 0.0001 BFGS: 562 13:59:09 -436.373552 0.0000 BFGS: 563 13:59:09 -436.373552 0.0000 BFGS: 564 13:59:09 -436.373552 0.0000 BFGS: 565 13:59:10 -436.373552 0.0000 BFGS: 566 13:59:10 -436.373552 0.0000 BFGS: 567 13:59:10 -436.373552 0.0000 BFGS: 568 13:59:10 -436.373552 0.0000 BFGS: 569 13:59:11 -436.373552 0.0000 BFGS: 570 13:59:11 -436.373552 0.0000 BFGS: 571 13:59:11 -436.373552 0.0000 BFGS: 572 13:59:11 -436.373552 0.0000 Minimization converged after 572 steps. Maximum force component: 5.487409031657594e-09 eV/Angstrom Maximum stress component: 2.0569038084550303e-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', 'I', 'I', 'I', 'I', 'K', 'K', 'K', 'K'] basis = [[0.43430953 0.25052474 0.63157547] [0.56569047 0.75052474 0.86842453] [0.56569047 0.74947526 0.36842453] [0.43430953 0.24947526 0.13157547] [0.03590395 0.64488612 0.70470218] [0.96409605 0.14488612 0.79529782] [0.96409605 0.35511388 0.29529782] [0.03590395 0.85511388 0.20470218] [0.61824146 0.34963335 0.01736591] [0.38175854 0.84963335 0.48263409] [0.38175854 0.65036665 0.98263409] [0.61824146 0.15036665 0.51736591] [0.13258047 0.24849997 0.6618063 ] [0.86741953 0.74849997 0.8381937 ] [0.86741953 0.75150003 0.3381937 ] [0.13258047 0.25150003 0.1618063 ] [0.21340639 0.68852769 0.34847823] [0.78659361 0.18852769 0.15152177] [0.78659361 0.31147231 0.65152177] [0.21340639 0.81147231 0.84847823] [0.26058182 0.04980791 0.56068409] [0.73941818 0.54980791 0.93931591] [0.73941818 0.95019209 0.43931591] [0.26058182 0.45019209 0.06068409]] cellpar = Cell([[5.766792652603654, -5.582368334646054e-17, -3.3018231696060028], [2.0278796261147438e-17, 13.56550588357287, -7.437669172753847e-17], [0.02720151890901762, 1.0428088480966814e-18, 4.0595250611426446]]) forces = [[ 5.48740903e-09 -4.16632616e-09 7.35255531e-10] [-5.48740903e-09 -4.16632616e-09 -7.35255531e-10] [-5.48740903e-09 4.16632616e-09 -7.35255531e-10] [ 5.48740903e-09 4.16632616e-09 7.35255531e-10] [-3.65567127e-09 -7.92735057e-10 4.15771902e-10] [ 3.65567127e-09 -7.92735057e-10 -4.15771902e-10] [ 3.65567127e-09 7.92735057e-10 -4.15771902e-10] [-3.65567127e-09 7.92735057e-10 4.15771902e-10] [-4.41591408e-09 -1.40478655e-09 5.29064555e-10] [ 4.41591408e-09 -1.40478655e-09 -5.29064555e-10] [ 4.41591408e-09 1.40478655e-09 -5.29064555e-10] [-4.41591408e-09 1.40478655e-09 5.29064555e-10] [-3.78631431e-09 -7.98022145e-10 -1.53082993e-09] [ 3.78631431e-09 -7.98022145e-10 1.53082993e-09] [ 3.78631431e-09 7.98022145e-10 1.53082993e-09] [-3.78631431e-09 7.98022145e-10 -1.53082993e-09] [ 1.85638804e-10 -1.29397033e-09 7.42193628e-10] [-1.85638804e-10 -1.29397033e-09 -7.42193628e-10] [-1.85638804e-10 1.29397033e-09 -7.42193628e-10] [ 1.85638804e-10 1.29397033e-09 7.42193628e-10] [ 4.36680979e-10 2.25973905e-09 6.91560303e-10] [-4.36680979e-10 2.25973905e-09 -6.91560303e-10] [-4.36680979e-10 -2.25973905e-09 -6.91560303e-10] [ 4.36680979e-10 -2.25973905e-09 6.91560303e-10]] stress = [ 4.50001991e-11 2.05690381e-10 -1.45650897e-10 -4.55106670e-26 -1.95167265e-10 1.46436817e-27] energy per atom = -18.18223132015925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0