element(s): ['Cl', 'H', 'Na', 'O'] AFLOW prototype label: AB4CD2_mP32_14_e_4e_e_2e 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', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.051', '1.4419799', '0.93592398', '123.6053', '0.29618034', '0.88609473', '0.086937759', '0.77467072', '0.58932952', '0.55362428', '0.6380802', '0.70144734', '0.57420715', '0.38177099', '0.47639998', '0.13240753', '0.25295819', '0.53859439', '0.86977426', '0.027512084', '0.8319069', '0.57427812', '0.79163604', '0.67941093', '0.61844507', '0.23175291', '0.50916341', '0.99870802'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'H', 'Na', 'O', 'O'] representative atom coordinates = [[0.70381966 0.88609473 0.20924258] [0.22532928 0.58932952 0.22104644] [0.3619198 0.70144734 0.06387305] [0.61822901 0.47639998 0.24936346] [0.74704181 0.53859439 0.38318393] [0.97248792 0.8319069 0.45323396] [0.20836396 0.67941093 0.17319097] [0.76824709 0.50916341 0.23304489]] spacegroup = 14 cell = [[6.4621, 0, 0], [0, 10.1674, 0], [2.7538940802715, 0, 5.9971249807425]] ========================================= Step Time Energy fmax BFGS: 0 17:47:39 -154.636453 5.452572 BFGS: 1 17:47:39 -142.029564 57.074468 BFGS: 2 17:47:40 -154.645248 21.868238 BFGS: 3 17:47:40 -155.090172 11.868841 BFGS: 4 17:47:41 -157.465638 7.917611 BFGS: 5 17:47:41 -158.503612 6.815824 BFGS: 6 17:47:42 -159.505104 6.381962 BFGS: 7 17:47:43 -160.093244 6.882162 BFGS: 8 17:47:43 -160.834995 6.943007 BFGS: 9 17:47:44 -161.561879 7.527579 BFGS: 10 17:47:45 -162.326870 7.954779 BFGS: 11 17:47:46 -163.067271 8.384603 BFGS: 12 17:47:46 -164.193716 8.062446 BFGS: 13 17:47:47 -165.717275 7.526278 BFGS: 14 17:47:48 -167.641439 6.741901 BFGS: 15 17:47:49 -169.869800 5.963315 BFGS: 16 17:47:49 -172.230504 5.437005 BFGS: 17 17:47:49 -174.780607 5.781278 BFGS: 18 17:47:50 -177.586766 6.929309 BFGS: 19 17:47:52 -180.711064 8.199684 BFGS: 20 17:47:53 -184.189131 9.452970 BFGS: 21 17:47:55 -187.945299 10.193754 BFGS: 22 17:47:56 -191.633646 9.174197 BFGS: 23 17:47:57 -194.946925 6.211395 BFGS: 24 17:47:59 -197.328286 6.734207 BFGS: 25 17:48:00 -199.706879 8.563061 BFGS: 26 17:48:01 -201.523985 11.507819 BFGS: 27 17:48:03 -204.923700 10.646897 BFGS: 28 17:48:04 -207.856228 10.062126 BFGS: 29 17:48:06 -211.914880 10.856987 BFGS: 30 17:48:06 -215.850250 11.223844 BFGS: 31 17:48:07 -219.264618 10.813279 BFGS: 32 17:48:08 -222.003800 10.477100 BFGS: 33 17:48:10 -224.560020 10.268769 BFGS: 34 17:48:11 -227.079771 9.916514 BFGS: 35 17:48:13 -229.484081 8.772937 BFGS: 36 17:48:15 -231.471899 8.023911 BFGS: 37 17:48:16 -233.058630 8.646855 BFGS: 38 17:48:18 -234.394341 8.894632 BFGS: 39 17:48:20 -235.674812 9.413021 BFGS: 40 17:48:21 -236.960030 9.898154 BFGS: 41 17:48:23 -238.263992 10.436429 BFGS: 42 17:48:24 -239.566796 11.045485 BFGS: 43 17:48:26 -240.862127 11.630386 BFGS: 44 17:48:27 -242.160181 12.166027 BFGS: 45 17:48:29 -243.416181 12.777755 BFGS: 46 17:48:30 -244.689183 13.178204 BFGS: 47 17:48:32 -245.911296 14.655690 BFGS: 48 17:48:33 -247.138171 16.821435 BFGS: 49 17:48:34 -248.337676 18.920528 BFGS: 50 17:48:36 -249.544771 21.113132 BFGS: 51 17:48:37 -250.746441 23.278370 BFGS: 52 17:48:39 -251.958126 25.501565 BFGS: 53 17:48:40 -253.168167 27.790061 BFGS: 54 17:48:42 -254.390064 30.130524 BFGS: 55 17:48:43 -255.612497 32.493748 BFGS: 56 17:48:45 -256.837039 34.825974 BFGS: 57 17:48:46 -258.062745 37.205306 BFGS: 58 17:48:47 -259.293148 39.449757 BFGS: 59 17:48:48 -260.531932 41.820675 BFGS: 60 17:48:50 -261.568819 47.184450 BFGS: 61 17:48:51 -262.939649 49.145037 BFGS: 62 17:48:53 -264.305990 50.270814 BFGS: 63 17:48:54 -266.283703 56.153567 BFGS: 64 17:48:55 -268.180581 57.096153 BFGS: 65 17:48:56 -271.081427 55.170876 BFGS: 66 17:48:57 -274.880397 50.577017 BFGS: 67 17:48:58 -279.508220 45.195997 BFGS: 68 17:48:58 -284.706239 37.856106 BFGS: 69 17:48:59 -290.910482 32.216095 BFGS: 70 17:48:59 -297.211184 26.137493 BFGS: 71 17:48:59 -303.356745 17.146282 BFGS: 72 17:48:59 -309.445247 16.837634 BFGS: 73 17:48:59 -315.238825 17.079994 BFGS: 74 17:49:00 -320.371464 14.595916 BFGS: 75 17:49:00 -323.635825 12.463568 BFGS: 76 17:49:00 -325.837099 11.741185 BFGS: 77 17:49:00 -327.603182 12.919623 BFGS: 78 17:49:00 -329.064276 13.787947 BFGS: 79 17:49:00 -330.263958 14.427500 BFGS: 80 17:49:00 -331.328406 14.922322 BFGS: 81 17:49:00 -332.252140 15.401991 BFGS: 82 17:49:01 -333.125865 15.700324 BFGS: 83 17:49:01 -333.914223 16.109417 BFGS: 84 17:49:01 -334.664105 16.341115 BFGS: 85 17:49:01 -335.367064 16.630394 BFGS: 86 17:49:01 -336.040821 16.839328 BFGS: 87 17:49:01 -336.693156 17.042593 BFGS: 88 17:49:01 -337.323289 17.238425 BFGS: 89 17:49:01 -337.947250 17.372194 BFGS: 90 17:49:01 -338.552495 17.549201 BFGS: 91 17:49:01 -339.158137 17.653408 BFGS: 92 17:49:02 -339.749332 17.791483 BFGS: 93 17:49:03 -340.330153 17.883667 BFGS: 94 17:49:05 -340.897876 17.983745 BFGS: 95 17:49:06 -341.456292 18.061503 BFGS: 96 17:49:07 -342.005775 18.138050 BFGS: 97 17:49:07 -342.547326 18.202739 BFGS: 98 17:49:07 -343.082128 18.260094 BFGS: 99 17:49:08 -343.609740 18.313916 BFGS: 100 17:49:08 -344.131314 18.364376 BFGS: 101 17:49:08 -344.646194 18.409625 BFGS: 102 17:49:08 -345.155544 18.451985 BFGS: 103 17:49:09 -345.658159 18.493217 BFGS: 104 17:49:09 -346.155213 18.528996 BFGS: 105 17:49:09 -346.645690 18.556759 BFGS: 106 17:49:09 -347.131577 18.586297 BFGS: 107 17:49:09 -347.610235 18.605623 BFGS: 108 17:49:09 -348.084600 18.630704 BFGS: 109 17:49:09 -348.551221 18.641491 BFGS: 110 17:49:09 -349.014818 18.659692 BFGS: 111 17:49:09 -349.469988 18.662352 BFGS: 112 17:49:09 -349.922855 18.673759 BFGS: 113 17:49:09 -350.367398 18.664761 BFGS: 114 17:49:09 -350.809640 18.668744 BFGS: 115 17:49:10 -351.243934 18.656888 BFGS: 116 17:49:10 -351.676290 18.653380 BFGS: 117 17:49:10 -352.101501 18.639721 BFGS: 118 17:49:10 -352.523827 18.627484 BFGS: 119 17:49:10 -352.940430 18.598839 BFGS: 120 17:49:10 -353.353674 18.577336 BFGS: 121 17:49:10 -353.761661 18.544936 BFGS: 122 17:49:10 -354.165858 18.515479 BFGS: 123 17:49:10 -354.565846 18.476126 BFGS: 124 17:49:10 -354.962736 18.441304 BFGS: 125 17:49:10 -355.354859 18.395738 BFGS: 126 17:49:10 -355.744356 18.356888 BFGS: 127 17:49:10 -356.129574 18.307417 BFGS: 128 17:49:11 -356.511997 18.265094 BFGS: 129 17:49:11 -356.890606 18.210696 BFGS: 130 17:49:11 -357.266973 18.164522 BFGS: 131 17:49:11 -357.639388 18.105970 BFGS: 132 17:49:11 -358.009888 18.057876 BFGS: 133 17:49:11 -358.376769 18.000113 BFGS: 134 17:49:11 -358.742093 17.949498 BFGS: 135 17:49:11 -359.103769 17.893276 BFGS: 136 17:49:11 -359.464013 17.843098 BFGS: 137 17:49:11 -359.821234 17.790323 BFGS: 138 17:49:11 -360.176841 17.743882 BFGS: 139 17:49:12 -360.530195 17.695461 BFGS: 140 17:49:12 -360.882554 17.649857 BFGS: 141 17:49:12 -361.232378 17.606036 BFGS: 142 17:49:12 -361.581621 17.563663 BFGS: 143 17:49:12 -361.928877 17.529452 BFGS: 144 17:49:12 -362.275966 17.495791 BFGS: 145 17:49:12 -362.621369 17.468688 BFGS: 146 17:49:12 -362.966688 17.443197 BFGS: 147 17:49:12 -363.310942 17.420711 BFGS: 148 17:49:12 -363.655446 17.402134 BFGS: 149 17:49:13 -363.998961 17.386184 BFGS: 150 17:49:13 -364.343151 17.377705 BFGS: 151 17:49:13 -364.687297 17.368375 BFGS: 152 17:49:13 -365.032094 17.367742 BFGS: 153 17:49:13 -365.377012 17.374431 BFGS: 154 17:49:13 -365.722276 17.381250 BFGS: 155 17:49:13 -366.068973 17.396498 BFGS: 156 17:49:13 -366.416731 17.416053 BFGS: 157 17:49:13 -366.766450 17.445831 BFGS: 158 17:49:14 -367.118598 17.475121 BFGS: 159 17:49:14 -367.474668 17.512284 BFGS: 160 17:49:14 -367.835310 17.550900 BFGS: 161 17:49:14 -368.203602 17.603349 BFGS: 162 17:49:14 -368.576674 17.641906 BFGS: 163 17:49:14 -368.963941 17.730215 BFGS: 164 17:49:15 -369.351595 17.939707 BFGS: 165 17:49:15 -369.760377 17.991620 BFGS: 166 17:49:15 -370.183046 18.026167 BFGS: 167 17:49:15 -370.629352 18.143232 BFGS: 168 17:49:15 -371.100209 18.122138 BFGS: 169 17:49:15 -371.621309 18.438241 BFGS: 170 17:49:15 -372.109598 19.520184 BFGS: 171 17:49:15 -372.751779 19.392644 BFGS: 172 17:49:15 -373.516779 19.489110 BFGS: 173 17:49:16 -374.539121 19.506719 BFGS: 174 17:49:16 -376.011251 19.428660 BFGS: 175 17:49:16 -378.045938 19.194697 BFGS: 176 17:49:16 -380.868471 18.863404 BFGS: 177 17:49:16 -385.119623 18.467607 BFGS: 178 17:49:17 -390.846667 18.071003 BFGS: 179 17:49:17 -392.294979 21.482363 BFGS: 180 17:49:17 -393.412377 17.546486 BFGS: 181 17:49:18 -394.146946 17.453724 BFGS: 182 17:49:18 -394.838895 17.409803 BFGS: 183 17:49:18 -395.516453 17.370414 BFGS: 184 17:49:18 -396.187801 17.350948 BFGS: 185 17:49:18 -396.858140 17.349567 BFGS: 186 17:49:18 -397.527905 17.367219 BFGS: 187 17:49:18 -398.197298 17.412026 BFGS: 188 17:49:18 -398.865282 17.477442 BFGS: 189 17:49:19 -399.532245 17.565396 BFGS: 190 17:49:19 -400.197687 17.676521 BFGS: 191 17:49:19 -400.861859 17.814499 BFGS: 192 17:49:19 -401.524584 17.969701 BFGS: 193 17:49:19 -402.186260 18.148231 BFGS: 194 17:49:19 -402.846788 18.348117 BFGS: 195 17:49:19 -403.505859 18.571034 BFGS: 196 17:49:19 -404.164409 18.813502 BFGS: 197 17:49:19 -404.822764 19.076384 BFGS: 198 17:49:20 -405.480735 19.356367 BFGS: 199 17:49:20 -406.138340 19.649263 BFGS: 200 17:49:20 -406.796701 19.961323 BFGS: 201 17:49:21 -407.454732 20.288588 BFGS: 202 17:49:21 -408.113041 20.630729 BFGS: 203 17:49:21 -408.771664 20.985417 BFGS: 204 17:49:21 -409.431106 21.358772 BFGS: 205 17:49:21 -410.092141 21.743885 BFGS: 206 17:49:21 -410.755127 22.146187 BFGS: 207 17:49:21 -411.420551 22.548977 BFGS: 208 17:49:21 -412.089355 22.970448 BFGS: 209 17:49:21 -412.761800 23.402588 BFGS: 210 17:49:22 -413.437305 23.835679 BFGS: 211 17:49:22 -414.120391 24.271634 BFGS: 212 17:49:22 -414.808628 24.717663 BFGS: 213 17:49:22 -415.504281 25.164471 BFGS: 214 17:49:22 -416.207477 25.609427 BFGS: 215 17:49:22 -416.918408 26.055757 BFGS: 216 17:49:23 -417.638688 26.497754 BFGS: 217 17:49:23 -418.370570 26.934471 BFGS: 218 17:49:23 -419.114196 27.364208 BFGS: 219 17:49:23 -419.870203 27.784613 BFGS: 220 17:49:23 -420.640762 28.194147 BFGS: 221 17:49:23 -421.426953 28.591427 BFGS: 222 17:49:24 -422.230649 28.973760 BFGS: 223 17:49:24 -423.054371 29.333317 BFGS: 224 17:49:24 -423.900417 29.677288 BFGS: 225 17:49:24 -424.768745 29.999125 BFGS: 226 17:49:24 -425.662180 30.289583 BFGS: 227 17:49:24 -426.583745 30.546204 BFGS: 228 17:49:24 -427.534388 30.777776 BFGS: 229 17:49:25 -428.517921 30.967746 BFGS: 230 17:49:25 -429.537172 31.125188 BFGS: 231 17:49:25 -430.594297 31.233846 BFGS: 232 17:49:25 -431.692764 31.301419 BFGS: 233 17:49:25 -432.834472 31.320411 BFGS: 234 17:49:25 -434.024349 31.283687 BFGS: 235 17:49:25 -435.264566 31.194511 BFGS: 236 17:49:25 -436.559899 31.046499 BFGS: 237 17:49:25 -437.912151 30.839916 BFGS: 238 17:49:25 -439.325863 30.564881 BFGS: 239 17:49:25 -440.803612 30.226882 BFGS: 240 17:49:25 -442.350447 29.824071 BFGS: 241 17:49:25 -443.966436 29.352800 BFGS: 242 17:49:26 -445.653548 28.823189 BFGS: 243 17:49:26 -447.416369 28.227970 BFGS: 244 17:49:26 -449.254249 27.583886 BFGS: 245 17:49:26 -451.168804 26.865893 BFGS: 246 17:49:26 -453.158290 26.113752 BFGS: 247 17:49:26 -455.223146 25.297301 BFGS: 248 17:49:27 -457.356558 24.457262 BFGS: 249 17:49:27 -459.563182 23.577205 BFGS: 250 17:49:27 -461.837096 22.679739 BFGS: 251 17:49:28 -464.177277 21.761014 BFGS: 252 17:49:28 -466.579081 20.843311 BFGS: 253 17:49:28 -469.040683 19.914963 BFGS: 254 17:49:28 -471.559198 19.021911 BFGS: 255 17:49:29 -474.095416 18.144545 BFGS: 256 17:49:29 -476.585061 17.362773 BFGS: 257 17:49:29 -479.010341 16.553085 BFGS: 258 17:49:29 -481.315540 16.042563 BFGS: 259 17:49:29 -483.492236 16.310347 BFGS: 260 17:49:30 -485.903423 15.225339 BFGS: 261 17:49:30 -488.234040 14.346081 BFGS: 262 17:49:30 -490.526205 13.515948 BFGS: 263 17:49:30 -492.787783 12.709495 BFGS: 264 17:49:30 -495.005786 11.909506 BFGS: 265 17:49:30 -497.173101 11.589479 BFGS: 266 17:49:30 -499.273065 11.349369 BFGS: 267 17:49:30 -501.310627 11.070611 BFGS: 268 17:49:30 -503.275781 10.763642 BFGS: 269 17:49:30 -505.196270 10.427347 BFGS: 270 17:49:31 -507.030480 10.084245 BFGS: 271 17:49:31 -508.877028 9.691960 BFGS: 272 17:49:31 -510.603804 9.315926 BFGS: 273 17:49:31 -512.215886 8.915778 BFGS: 274 17:49:31 -513.697734 8.498564 BFGS: 275 17:49:32 -514.967296 8.384620 BFGS: 276 17:49:32 -516.072710 8.481354 BFGS: 277 17:49:32 -517.015639 8.591451 BFGS: 278 17:49:32 -517.839453 8.689085 BFGS: 279 17:49:32 -518.564597 8.785256 BFGS: 280 17:49:32 -519.222319 8.835661 BFGS: 281 17:49:32 -519.828540 8.872915 BFGS: 282 17:49:32 -520.401072 9.405311 BFGS: 283 17:49:32 -520.950627 10.169326 BFGS: 284 17:49:33 -521.483809 10.965461 BFGS: 285 17:49:33 -522.010589 11.641336 BFGS: 286 17:49:33 -522.528163 12.338729 BFGS: 287 17:49:33 -523.050216 12.922955 BFGS: 288 17:49:34 -523.568392 13.464901 BFGS: 289 17:49:34 -524.097148 13.958578 BFGS: 290 17:49:34 -524.625993 14.341149 BFGS: 291 17:49:35 -525.167105 14.736753 BFGS: 292 17:49:35 -525.710085 14.988487 BFGS: 293 17:49:35 -526.263880 15.282146 BFGS: 294 17:49:36 -526.820052 15.446319 BFGS: 295 17:49:36 -527.384673 15.636451 BFGS: 296 17:49:36 -527.952166 15.742674 BFGS: 297 17:49:36 -528.524552 15.852602 BFGS: 298 17:49:36 -529.098448 15.902495 BFGS: 299 17:49:36 -529.674465 15.937750 BFGS: 300 17:49:37 -530.251099 15.931019 BFGS: 301 17:49:37 -530.829138 15.898420 BFGS: 302 17:49:37 -531.406615 15.834990 BFGS: 303 17:49:37 -531.982653 15.738667 BFGS: 304 17:49:37 -532.556059 15.613095 BFGS: 305 17:49:37 -533.125135 15.441213 BFGS: 306 17:49:38 -533.687610 15.249152 BFGS: 307 17:49:38 -534.238384 14.990972 BFGS: 308 17:49:38 -534.771351 14.728753 BFGS: 309 17:49:38 -535.291584 14.366161 BFGS: 310 17:49:38 -535.789048 14.056694 BFGS: 311 17:49:38 -536.276226 13.563375 BFGS: 312 17:49:38 -536.737488 13.189050 BFGS: 313 17:49:39 -537.190005 12.598729 BFGS: 314 17:49:39 -537.622044 12.100685 BFGS: 315 17:49:39 -538.046222 11.453489 BFGS: 316 17:49:39 -538.460301 10.819923 BFGS: 317 17:49:39 -538.869778 10.097032 BFGS: 318 17:49:40 -539.277500 9.351470 BFGS: 319 17:49:40 -539.682852 8.827566 BFGS: 320 17:49:40 -540.089846 8.373937 BFGS: 321 17:49:40 -540.493396 7.968595 BFGS: 322 17:49:40 -540.896585 7.491400 BFGS: 323 17:49:40 -541.291495 7.072437 BFGS: 324 17:49:41 -541.679149 6.597291 BFGS: 325 17:49:41 -542.053036 6.168557 BFGS: 326 17:49:41 -542.411238 5.717672 BFGS: 327 17:49:41 -542.749587 5.301071 BFGS: 328 17:49:41 -543.066633 4.891977 BFGS: 329 17:49:42 -543.362448 4.516291 BFGS: 330 17:49:42 -543.638102 4.426210 BFGS: 331 17:49:42 -543.896739 5.177462 BFGS: 332 17:49:42 -544.143417 5.904039 BFGS: 333 17:49:42 -544.384084 6.578143 BFGS: 334 17:49:42 -544.622928 7.128659 BFGS: 335 17:49:42 -544.864695 7.574277 BFGS: 336 17:49:42 -545.110057 7.834799 BFGS: 337 17:49:42 -545.358275 7.969884 BFGS: 338 17:49:42 -545.604740 7.901095 BFGS: 339 17:49:43 -545.843339 7.691027 BFGS: 340 17:49:43 -546.063144 7.229026 BFGS: 341 17:49:43 -546.250557 6.651607 BFGS: 342 17:49:43 -546.393902 5.639092 BFGS: 343 17:49:43 -546.470688 5.342198 BFGS: 344 17:49:43 -546.590403 5.351212 BFGS: 345 17:49:43 -546.728361 5.303702 BFGS: 346 17:49:43 -546.855555 5.577995 BFGS: 347 17:49:43 -546.958861 6.259285 BFGS: 348 17:49:43 -547.046966 6.670609 BFGS: 349 17:49:43 -547.125577 6.961483 BFGS: 350 17:49:43 -547.196042 7.152447 BFGS: 351 17:49:43 -547.259285 7.217689 BFGS: 352 17:49:43 -547.316699 7.235278 BFGS: 353 17:49:44 -547.369591 7.145010 BFGS: 354 17:49:44 -547.419986 7.048689 BFGS: 355 17:49:44 -547.469492 6.869349 BFGS: 356 17:49:44 -547.519685 6.708808 BFGS: 357 17:49:44 -547.571253 6.500886 BFGS: 358 17:49:44 -547.625506 6.315720 BFGS: 359 17:49:44 -547.682416 6.106793 BFGS: 360 17:49:45 -547.741644 5.916298 BFGS: 361 17:49:45 -547.803391 5.716371 BFGS: 362 17:49:45 -547.867486 5.524804 BFGS: 363 17:49:45 -547.933708 5.328480 BFGS: 364 17:49:45 -548.000931 5.141099 BFGS: 365 17:49:45 -548.069537 4.965401 BFGS: 366 17:49:45 -548.139327 4.790630 BFGS: 367 17:49:45 -548.209887 4.593521 BFGS: 368 17:49:45 -548.280099 4.393867 BFGS: 369 17:49:45 -548.349961 4.218433 BFGS: 370 17:49:45 -548.417941 4.054214 BFGS: 371 17:49:46 -548.479917 3.916911 BFGS: 372 17:49:46 -548.536417 3.810528 BFGS: 373 17:49:46 -548.587804 3.737101 BFGS: 374 17:49:46 -548.634575 3.705273 BFGS: 375 17:49:46 -548.677504 3.713176 BFGS: 376 17:49:46 -548.716889 3.762428 BFGS: 377 17:49:46 -548.753696 3.848554 BFGS: 378 17:49:46 -548.788390 3.969182 BFGS: 379 17:49:47 -548.821670 4.114512 BFGS: 380 17:49:47 -548.853987 4.286024 BFGS: 381 17:49:47 -548.885872 4.469916 BFGS: 382 17:49:47 -548.917655 4.672723 BFGS: 383 17:49:47 -548.949673 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-688.966517 9.701257 BFGS: 1022 17:51:20 -688.967017 9.685309 BFGS: 1023 17:51:20 -688.967358 9.649239 BFGS: 1024 17:51:20 -688.967578 9.635557 BFGS: 1025 17:51:20 -688.967813 9.622448 BFGS: 1026 17:51:20 -688.967944 9.613030 BFGS: 1027 17:51:20 -688.968049 9.616043 BFGS: 1028 17:51:20 -688.968103 9.611467 BFGS: 1029 17:51:21 -688.968141 9.614622 BFGS: 1030 17:51:21 -688.968162 9.612842 BFGS: 1031 17:51:21 -688.968178 9.615578 BFGS: 1032 17:51:21 -688.968187 9.616214 BFGS: 1033 17:51:21 -688.968194 9.618969 BFGS: 1034 17:51:21 -688.968198 9.620107 BFGS: 1035 17:51:22 -688.968200 9.620895 BFGS: 1036 17:51:22 -688.968201 9.620640 BFGS: 1037 17:51:22 -688.968202 9.619308 BFGS: 1038 17:51:22 -688.968203 9.618712 BFGS: 1039 17:51:22 -688.968203 9.617306 BFGS: 1040 17:51:23 -688.968204 9.617542 BFGS: 1041 17:51:23 -688.968204 9.620784 BFGS: 1042 17:51:23 -688.968205 9.621321 BFGS: 1043 17:51:23 -688.968207 9.623015 BFGS: 1044 17:51:23 -688.968211 9.624908 BFGS: 1045 17:51:24 -688.968220 9.628400 BFGS: 1046 17:51:24 -688.968241 9.633502 BFGS: 1047 17:51:24 -688.968295 9.641635 BFGS: 1048 17:51:24 -688.968430 9.654212 BFGS: 1049 17:51:24 -688.968779 9.673667 BFGS: 1050 17:51:25 -688.969680 9.703656 BFGS: 1051 17:51:25 -688.972020 9.748743 BFGS: 1052 17:51:25 -688.978106 9.814565 BFGS: 1053 17:51:25 -688.993911 9.898837 BFGS: 1054 17:51:25 -689.034484 9.996362 BFGS: 1055 17:51:26 -689.138398 10.043900 BFGS: 1056 17:51:26 -689.353799 9.878322 BFGS: 1057 17:51:26 -689.643863 9.441692 BFGS: 1058 17:51:26 -689.994807 8.749436 BFGS: 1059 17:51:27 -690.385091 7.823536 BFGS: 1060 17:51:27 -690.795630 6.665652 BFGS: 1061 17:51:27 -691.190568 5.330666 BFGS: 1062 17:51:27 -691.541154 3.829626 BFGS: 1063 17:51:28 -691.810896 2.239842 BFGS: 1064 17:51:28 -691.970875 0.961181 BFGS: 1065 17:51:28 -691.990950 0.508532 BFGS: 1066 17:51:28 -691.996279 0.469231 BFGS: 1067 17:51:29 -691.997836 0.403672 BFGS: 1068 17:51:29 -691.998110 0.439432 BFGS: 1069 17:51:29 -691.998242 0.434047 BFGS: 1070 17:51:29 -691.998298 0.452800 BFGS: 1071 17:51:29 -691.998320 0.464073 BFGS: 1072 17:51:29 -691.998321 0.462263 BFGS: 1073 17:51:29 -691.998321 0.462185 BFGS: 1074 17:51:30 -691.998322 0.461508 BFGS: 1075 17:51:30 -691.998322 0.460979 BFGS: 1076 17:51:30 -691.998322 0.460681 BFGS: 1077 17:51:31 -691.998323 0.460301 BFGS: 1078 17:51:31 -691.998326 0.460337 BFGS: 1079 17:51:31 -691.998332 0.460585 BFGS: 1080 17:51:31 -691.998348 0.461806 BFGS: 1081 17:51:31 -691.998389 0.464191 BFGS: 1082 17:51:31 -691.998497 0.469190 BFGS: 1083 17:51:31 -691.998773 0.478096 BFGS: 1084 17:51:31 -691.999478 0.493681 BFGS: 1085 17:51:31 -692.001213 0.516455 BFGS: 1086 17:51:31 -692.005107 0.552647 BFGS: 1087 17:51:31 -692.012163 0.560022 BFGS: 1088 17:51:31 -692.020405 0.440597 BFGS: 1089 17:51:31 -692.024838 0.195179 BFGS: 1090 17:51:32 -692.025751 0.035046 BFGS: 1091 17:51:32 -692.025812 0.005011 BFGS: 1092 17:51:32 -692.025814 0.001871 BFGS: 1093 17:51:32 -692.025814 0.000749 BFGS: 1094 17:51:32 -692.025814 0.000108 BFGS: 1095 17:51:32 -692.025814 0.000015 BFGS: 1096 17:51:32 -692.025814 0.000004 BFGS: 1097 17:51:33 -692.025814 0.000001 BFGS: 1098 17:51:33 -692.025814 0.000000 BFGS: 1099 17:51:33 -692.025814 0.000000 BFGS: 1100 17:51:33 -692.025814 0.000000 BFGS: 1101 17:51:33 -692.025814 0.000000 BFGS: 1102 17:51:33 -692.025814 0.000000 Minimization converged after 1102 steps. Maximum force component: 1.1343072232959224e-08 eV/Angstrom Maximum stress component: 2.6984879485582264e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.60243781e-01 1.23445806e-01 4.36552223e-03] [3.97562190e-02 6.23445806e-01 4.95634478e-01] [3.97562190e-02 8.76554194e-01 9.95634478e-01] [9.60243781e-01 3.76554194e-01 5.04365522e-01] [1.46235245e-01 4.95831575e-01 4.19704733e-01] [8.53764755e-01 9.95831575e-01 8.02952674e-02] [8.53764755e-01 5.04168425e-01 5.80295267e-01] [1.46235245e-01 4.16842517e-03 9.19704733e-01] [2.65797988e-01 5.27376736e-01 3.15542420e-01] [7.34202012e-01 2.73767358e-02 1.84457580e-01] [7.34202012e-01 4.72623264e-01 6.84457580e-01] [2.65797988e-01 9.72623264e-01 8.15542420e-01] [7.69347584e-01 4.14043237e-01 2.73939465e-01] [2.30652416e-01 9.14043237e-01 2.26060535e-01] [2.30652416e-01 5.85956763e-01 7.26060535e-01] [7.69347584e-01 8.59567628e-02 7.73939465e-01] [7.76557530e-01 5.04322096e-01 4.62987646e-01] [2.23442470e-01 4.32209580e-03 3.70123544e-02] [2.23442470e-01 4.95677904e-01 5.37012354e-01] [7.76557530e-01 9.95677904e-01 9.62987646e-01] [5.83911783e-01 8.50101136e-01 5.18032572e-01] [4.16088217e-01 3.50101136e-01 9.81967428e-01] [4.16088217e-01 1.49898864e-01 4.81967428e-01] [5.83911783e-01 6.49898864e-01 1.80325720e-02] [9.49010925e-01 5.00821315e-01 2.64886499e-01] [5.09890749e-02 8.21314585e-04 2.35113501e-01] [5.09890749e-02 4.99178685e-01 7.35113501e-01] [9.49010925e-01 9.99178685e-01 7.64886499e-01] [4.91808301e-01 4.64393796e-01 3.85970233e-01] [5.08191699e-01 9.64393796e-01 1.14029767e-01] [5.08191699e-01 5.35606204e-01 6.14029767e-01] [4.91808301e-01 3.56062041e-02 8.85970233e-01]] cellpar = Cell([[2.652055104801482, -1.6849442793719817e-17, 0.5485616155309155], [1.7522487329469835e-17, 9.56603188701221, 2.9851157609838085e-17], [-0.18334653590719974, 3.708170702137456e-17, 4.624422228624196]]) forces = [[-2.14356255e-09 -1.17272730e-10 1.09844540e-09] [ 2.14356255e-09 -1.17272730e-10 -1.09844540e-09] [ 2.14356255e-09 1.17272730e-10 -1.09844540e-09] [-2.14356255e-09 1.17272730e-10 1.09844540e-09] [ 2.02028144e-09 1.41853332e-09 4.71156838e-09] [-2.02028144e-09 1.41853332e-09 -4.71156838e-09] [-2.02028144e-09 -1.41853332e-09 -4.71156838e-09] [ 2.02028144e-09 -1.41853332e-09 4.71156838e-09] [ 2.33910153e-09 -6.64646326e-10 -9.36378932e-10] [-2.33910153e-09 -6.64646326e-10 9.36378932e-10] [-2.33910153e-09 6.64646326e-10 9.36378932e-10] [ 2.33910153e-09 6.64646326e-10 -9.36378932e-10] [ 2.07070730e-09 7.73965473e-10 -2.99446286e-09] [-2.07070730e-09 7.73965473e-10 2.99446286e-09] [-2.07070730e-09 -7.73965473e-10 2.99446286e-09] [ 2.07070730e-09 -7.73965473e-10 -2.99446286e-09] [-1.31295723e-09 -5.07569925e-09 2.11914327e-09] [ 1.31295723e-09 -5.07569925e-09 -2.11914327e-09] [ 1.31295723e-09 5.07569925e-09 -2.11914327e-09] [-1.31295723e-09 5.07569925e-09 2.11914327e-09] [ 8.05987935e-10 2.18325766e-09 1.96663881e-09] [-8.05987935e-10 2.18325766e-09 -1.96663881e-09] [-8.05987935e-10 -2.18325766e-09 -1.96663881e-09] [ 8.05987935e-10 -2.18325766e-09 1.96663881e-09] [ 4.12451072e-09 -1.97170740e-09 -6.46477663e-09] [-4.12451072e-09 -1.97170740e-09 6.46477663e-09] [-4.12451072e-09 1.97170740e-09 6.46477663e-09] [ 4.12451072e-09 1.97170740e-09 -6.46477663e-09] [-1.13430722e-08 -1.06154720e-09 -1.96980312e-09] [ 1.13430722e-08 -1.06154720e-09 1.96980312e-09] [ 1.13430722e-08 1.06154720e-09 1.96980312e-09] [-1.13430722e-08 1.06154720e-09 -1.96980312e-09]] stress = [-2.69848795e-10 -6.76136329e-11 -2.21198580e-10 -6.01243412e-26 5.02416114e-11 5.50037982e-27] energy per atom = -21.625806682204164 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0