element(s): ['Cl', 'H', 'Na', 'O'] AFLOW prototype label: AB6CD5_aP26_2_i_6i_i_5i 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', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5164', '1.1876042', '1.63933', '108.9539', '91.8338', '70.9555', '0.083228244', '0.1859174', '0.86199369', '0.40510321', '0.55506786', '0.14889328', '0.61755821', '0.31458941', '0.06589737', '0.29830021', '0.31215065', '0.25573352', '0.19374608', '0.11870118', '0.26148292', '0.84407762', '0.23444338', '0.5801423', '0.74444762', '0.094632568', '0.43078149', '0.7326156', '0.54208207', '0.39827392', '0.15636825', '0.18215808', '0.69318445', '0.79757671', '0.17839392', '0.86928672', '0.51017979', '0.4093769', '0.16513239', '0.1797417', '0.2794584', '0.31800372', '0.71001701', '0.25280064', '0.50664044'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.08322824 0.1859174 0.86199369] [0.40510321 0.55506786 0.14889328] [0.61755821 0.31458941 0.06589737] [0.29830021 0.31215065 0.25573352] [0.19374608 0.11870118 0.26148292] [0.84407762 0.23444338 0.5801423 ] [0.74444762 0.09463257 0.43078149] [0.7326156 0.54208207 0.39827392] [0.15636825 0.18215808 0.69318445] [0.79757671 0.17839392 0.86928672] [0.51017979 0.4093769 0.16513239] [0.1797417 0.2794584 0.31800372] [0.71001701 0.25280064 0.50664044]] spacegroup = 2 cell = [[5.5164, 0, 0], [2.1377050017953, 6.192717417685, 0], [-0.28938587055385, -3.0074832585138, 8.5235418992155]] ========================================= Step Time Energy fmax BFGS: 0 11:02:12 -117.164751 24.5152 BFGS: 1 11:02:12 -120.981699 4.4835 BFGS: 2 11:02:12 -121.160574 6.7813 BFGS: 3 11:02:12 -122.261068 6.4616 BFGS: 4 11:02:12 -123.236346 5.5236 BFGS: 5 11:02:12 -124.077819 5.3547 BFGS: 6 11:02:13 -124.768541 5.5372 BFGS: 7 11:02:13 -125.432962 5.6695 BFGS: 8 11:02:13 -126.085821 5.7765 BFGS: 9 11:02:13 -126.729428 5.9000 BFGS: 10 11:02:13 -127.359077 5.9634 BFGS: 11 11:02:13 -127.969916 6.0529 BFGS: 12 11:02:13 -128.613632 6.1583 BFGS: 13 11:02:14 -129.267521 6.2923 BFGS: 14 11:02:14 -129.934071 6.4474 BFGS: 15 11:02:14 -130.559393 6.6047 BFGS: 16 11:02:14 -132.436809 6.5502 BFGS: 17 11:02:14 -134.261388 7.6697 BFGS: 18 11:02:14 -136.695548 10.6490 BFGS: 19 11:02:15 -139.250449 13.3517 BFGS: 20 11:02:15 -142.000192 13.4896 BFGS: 21 11:02:15 -143.774717 9.6377 BFGS: 22 11:02:15 -144.913471 5.6962 BFGS: 23 11:02:15 -146.881257 10.0606 BFGS: 24 11:02:16 -148.994265 18.8262 BFGS: 25 11:02:16 -151.728049 20.9021 BFGS: 26 11:02:16 -153.979607 18.7603 BFGS: 27 11:02:17 -155.551739 11.4667 BFGS: 28 11:02:17 -157.393602 11.8217 BFGS: 29 11:02:18 -159.065814 13.0567 BFGS: 30 11:02:18 -160.871412 16.5326 BFGS: 31 11:02:18 -162.703762 19.0068 BFGS: 32 11:02:18 -164.513689 20.0065 BFGS: 33 11:02:19 -166.214792 20.4620 BFGS: 34 11:02:19 -167.886630 19.8876 BFGS: 35 11:02:20 -169.449402 18.8862 BFGS: 36 11:02:20 -171.001715 17.6251 BFGS: 37 11:02:20 -172.476325 18.6759 BFGS: 38 11:02:21 -173.938666 18.9670 BFGS: 39 11:02:21 -175.422577 19.2016 BFGS: 40 11:02:21 -176.939983 19.2292 BFGS: 41 11:02:22 -178.496798 18.6202 BFGS: 42 11:02:22 -180.058861 17.2482 BFGS: 43 11:02:23 -181.634548 17.5394 BFGS: 44 11:02:23 -183.202511 18.1858 BFGS: 45 11:02:23 -184.775100 21.4922 BFGS: 46 11:02:24 -186.322687 25.8745 BFGS: 47 11:02:24 -188.507074 23.4467 BFGS: 48 11:02:24 -190.701174 30.6975 BFGS: 49 11:02:25 -192.856619 39.1252 BFGS: 50 11:02:25 -194.959521 48.0089 BFGS: 51 11:02:25 -197.006692 57.1229 BFGS: 52 11:02:26 -199.084712 65.9891 BFGS: 53 11:02:26 -201.193953 74.9649 BFGS: 54 11:02:27 -203.386191 83.5866 BFGS: 55 11:02:27 -205.552731 92.6634 BFGS: 56 11:02:28 -207.675598 99.2553 BFGS: 57 11:02:28 -209.540503 105.2796 BFGS: 58 11:02:28 -211.334048 105.4522 BFGS: 59 11:02:29 -213.165301 105.6753 BFGS: 60 11:02:29 -215.040895 104.6141 BFGS: 61 11:02:30 -216.936069 102.4302 BFGS: 62 11:02:31 -218.819498 99.1041 BFGS: 63 11:02:31 -220.670616 95.0637 BFGS: 64 11:02:32 -222.492916 90.9036 BFGS: 65 11:02:32 -224.299148 86.7307 BFGS: 66 11:02:33 -226.113367 82.3343 BFGS: 67 11:02:33 -227.915107 77.8582 BFGS: 68 11:02:33 -229.712807 73.0032 BFGS: 69 11:02:34 -231.484257 68.1437 BFGS: 70 11:02:34 -233.244414 62.9194 BFGS: 71 11:02:35 -234.995972 57.8228 BFGS: 72 11:02:35 -236.749529 52.5524 BFGS: 73 11:02:36 -238.530180 47.4940 BFGS: 74 11:02:37 -240.307586 42.2256 BFGS: 75 11:02:37 -242.107304 37.4273 BFGS: 76 11:02:37 -243.863666 32.5601 BFGS: 77 11:02:38 -245.602425 32.6165 BFGS: 78 11:02:39 -247.298710 32.6265 BFGS: 79 11:02:39 -248.979333 31.7738 BFGS: 80 11:02:39 -250.655692 31.2778 BFGS: 81 11:02:40 -252.341472 30.1093 BFGS: 82 11:02:41 -254.028151 28.9063 BFGS: 83 11:02:41 -255.693141 27.1809 BFGS: 84 11:02:42 -257.318819 25.5224 BFGS: 85 11:02:42 -258.908552 23.9198 BFGS: 86 11:02:43 -260.568062 22.9120 BFGS: 87 11:02:43 -262.251191 22.8143 BFGS: 88 11:02:43 -263.958318 22.6650 BFGS: 89 11:02:44 -265.663283 22.3457 BFGS: 90 11:02:44 -267.363494 21.9469 BFGS: 91 11:02:45 -269.048809 21.4463 BFGS: 92 11:02:45 -270.714582 20.9065 BFGS: 93 11:02:46 -272.355652 20.3163 BFGS: 94 11:02:46 -273.972288 20.0472 BFGS: 95 11:02:46 -275.563664 20.8427 BFGS: 96 11:02:46 -277.134818 21.5073 BFGS: 97 11:02:46 -278.679405 22.3511 BFGS: 98 11:02:47 -280.214061 22.7806 BFGS: 99 11:02:47 -281.717394 23.5861 BFGS: 100 11:02:47 -283.213391 23.8690 BFGS: 101 11:02:48 -284.678697 24.4991 BFGS: 102 11:02:49 -286.136604 24.6450 BFGS: 103 11:02:49 -287.562158 25.1601 BFGS: 104 11:02:50 -288.984662 25.0884 BFGS: 105 11:02:51 -290.378713 25.5131 BFGS: 106 11:02:51 -291.776727 25.3399 BFGS: 107 11:02:52 -293.157258 25.5586 BFGS: 108 11:02:52 -294.544787 25.4101 BFGS: 109 11:02:53 -295.928524 25.4350 BFGS: 110 11:02:54 -297.321441 25.2957 BFGS: 111 11:02:54 -298.718446 25.2132 BFGS: 112 11:02:55 -300.128644 25.0449 BFGS: 113 11:02:56 -301.544961 24.8785 BFGS: 114 11:02:56 -302.971852 24.6557 BFGS: 115 11:02:57 -304.399291 24.4130 BFGS: 116 11:02:57 -305.830808 24.1125 BFGS: 117 11:02:58 -307.250361 23.7831 BFGS: 118 11:02:59 -308.664075 23.3965 BFGS: 119 11:02:59 -310.053394 22.9746 BFGS: 120 11:03:00 -311.428238 22.5494 BFGS: 121 11:03:00 -312.776912 22.1047 BFGS: 122 11:03:01 -314.109242 21.7127 BFGS: 123 11:03:01 -315.424693 21.3344 BFGS: 124 11:03:02 -316.724030 21.0079 BFGS: 125 11:03:03 -318.014529 20.7389 BFGS: 126 11:03:04 -319.292503 20.4897 BFGS: 127 11:03:04 -320.564243 20.3241 BFGS: 128 11:03:05 -321.826899 21.3597 BFGS: 129 11:03:05 -323.083750 22.1248 BFGS: 130 11:03:06 -324.336489 23.2201 BFGS: 131 11:03:06 -325.582800 24.0160 BFGS: 132 11:03:07 -326.828948 24.9816 BFGS: 133 11:03:07 -328.070787 25.8086 BFGS: 134 11:03:08 -329.315420 26.7011 BFGS: 135 11:03:08 -330.560077 27.5495 BFGS: 136 11:03:09 -331.809443 28.4137 BFGS: 137 11:03:10 -333.059602 29.2645 BFGS: 138 11:03:10 -334.308895 30.1026 BFGS: 139 11:03:11 -335.555600 30.8853 BFGS: 140 11:03:12 -336.802406 31.6365 BFGS: 141 11:03:12 -338.050465 32.3613 BFGS: 142 11:03:13 -339.298212 33.0526 BFGS: 143 11:03:13 -340.548186 33.7295 BFGS: 144 11:03:14 -341.797546 34.3458 BFGS: 145 11:03:14 -343.048663 34.9626 BFGS: 146 11:03:15 -344.296707 35.4812 BFGS: 147 11:03:16 -345.548750 35.9977 BFGS: 148 11:03:16 -346.793836 36.3455 BFGS: 149 11:03:17 -348.045854 36.6438 BFGS: 150 11:03:18 -349.281221 36.6494 BFGS: 151 11:03:18 -350.529371 36.4950 BFGS: 152 11:03:19 -351.754086 35.9226 BFGS: 153 11:03:19 -353.000623 35.0906 BFGS: 154 11:03:20 -354.221447 33.9963 BFGS: 155 11:03:20 -355.464853 32.6489 BFGS: 156 11:03:20 -356.684927 31.3565 BFGS: 157 11:03:21 -357.922070 29.8484 BFGS: 158 11:03:21 -359.140667 28.5516 BFGS: 159 11:03:21 -360.363748 27.0969 BFGS: 160 11:03:22 -361.585061 26.6678 BFGS: 161 11:03:22 -362.806508 26.9088 BFGS: 162 11:03:22 -364.057815 27.0214 BFGS: 163 11:03:23 -365.361925 27.2864 BFGS: 164 11:03:24 -366.769916 27.2683 BFGS: 165 11:03:25 -368.281871 27.7073 BFGS: 166 11:03:25 -370.020059 27.1129 BFGS: 167 11:03:26 -371.632181 23.3956 BFGS: 168 11:03:27 -373.853609 24.3473 BFGS: 169 11:03:27 -376.158840 30.0460 BFGS: 170 11:03:28 -378.603319 29.4961 BFGS: 171 11:03:28 -380.981074 29.0502 BFGS: 172 11:03:29 -383.141203 28.5662 BFGS: 173 11:03:30 -385.064979 28.0232 BFGS: 174 11:03:31 -386.826602 27.3996 BFGS: 175 11:03:31 -388.490131 26.7274 BFGS: 176 11:03:32 -390.102718 26.0060 BFGS: 177 11:03:33 -391.694097 25.2632 BFGS: 178 11:03:33 -393.287282 24.5185 BFGS: 179 11:03:34 -394.891749 23.7862 BFGS: 180 11:03:35 -396.512813 23.6444 BFGS: 181 11:03:36 -398.144167 23.7399 BFGS: 182 11:03:37 -399.781463 24.8437 BFGS: 183 11:03:37 -401.408083 25.6830 BFGS: 184 11:03:38 -403.008720 26.1736 BFGS: 185 11:03:39 -404.556195 26.4997 BFGS: 186 11:03:39 -406.010747 26.4767 BFGS: 187 11:03:40 -407.321749 26.5792 BFGS: 188 11:03:40 -408.518000 26.2453 BFGS: 189 11:03:40 -409.594767 26.5902 BFGS: 190 11:03:41 -410.612505 25.8356 BFGS: 191 11:03:41 -411.547935 26.6627 BFGS: 192 11:03:42 -412.466039 25.6198 BFGS: 193 11:03:43 -413.342157 26.0191 BFGS: 194 11:03:43 -414.209173 25.4776 BFGS: 195 11:03:44 -415.067069 25.3295 BFGS: 196 11:03:44 -415.917594 24.9797 BFGS: 197 11:03:45 -416.772037 24.5555 BFGS: 198 11:03:46 -417.626050 24.3450 BFGS: 199 11:03:46 -418.497672 23.7163 BFGS: 200 11:03:47 -419.377755 23.6103 BFGS: 201 11:03:48 -420.285388 24.9133 BFGS: 202 11:03:48 -421.216223 26.1720 BFGS: 203 11:03:50 -422.172647 27.4731 BFGS: 204 11:03:50 -423.145747 28.7521 BFGS: 205 11:03:51 -424.127271 29.9457 BFGS: 206 11:03:52 -425.112157 30.9888 BFGS: 207 11:03:53 -426.090918 31.7420 BFGS: 208 11:03:53 -427.060462 32.1696 BFGS: 209 11:03:54 -428.018238 32.1874 BFGS: 210 11:03:55 -428.980063 31.9574 BFGS: 211 11:03:55 -429.954306 31.4828 BFGS: 212 11:03:56 -430.956529 30.9260 BFGS: 213 11:03:57 -431.980045 30.2062 BFGS: 214 11:03:57 -433.029562 29.4227 BFGS: 215 11:03:58 -434.092941 28.5333 BFGS: 216 11:03:59 -435.178397 27.6430 BFGS: 217 11:03:59 -436.280183 26.7347 BFGS: 218 11:04:00 -437.410892 27.7604 BFGS: 219 11:04:01 -438.562513 29.1421 BFGS: 220 11:04:01 -439.752603 30.6812 BFGS: 221 11:04:02 -440.966519 31.7884 BFGS: 222 11:04:03 -442.222651 33.1281 BFGS: 223 11:04:04 -443.499436 33.8535 BFGS: 224 11:04:04 -444.804768 34.8852 BFGS: 225 11:04:05 -446.080649 35.2109 BFGS: 226 11:04:06 -447.345118 35.9012 BFGS: 227 11:04:06 -448.583970 35.8589 BFGS: 228 11:04:07 -449.813004 36.2709 BFGS: 229 11:04:07 -451.015079 35.9556 BFGS: 230 11:04:08 -452.204982 36.0995 BFGS: 231 11:04:09 -453.370140 35.6947 BFGS: 232 11:04:09 -454.525462 35.6434 BFGS: 233 11:04:09 -455.662734 35.2959 BFGS: 234 11:04:10 -456.790602 35.1270 BFGS: 235 11:04:11 -457.900981 34.8544 BFGS: 236 11:04:12 -458.998486 34.5820 BFGS: 237 11:04:13 -460.079326 34.3237 BFGS: 238 11:04:14 -461.145567 33.9543 BFGS: 239 11:04:14 -462.193466 33.6903 BFGS: 240 11:04:15 -463.227761 33.2701 BFGS: 241 11:04:16 -464.245040 33.0112 BFGS: 242 11:04:17 -465.250361 32.6229 BFGS: 243 11:04:17 -466.242835 32.3392 BFGS: 244 11:04:18 -467.228542 32.0114 BFGS: 245 11:04:19 -468.209285 31.7151 BFGS: 246 11:04:19 -469.186274 31.4241 BFGS: 247 11:04:19 -470.163731 31.1270 BFGS: 248 11:04:19 -471.141350 30.7927 BFGS: 249 11:04:19 -472.117795 30.4933 BFGS: 250 11:04:20 -473.083449 30.1036 BFGS: 251 11:04:21 -474.035116 29.6742 BFGS: 252 11:04:21 -474.972120 29.2527 BFGS: 253 11:04:23 -475.892507 30.0146 BFGS: 254 11:04:24 -476.797502 30.6574 BFGS: 255 11:04:25 -477.689293 31.2951 BFGS: 256 11:04:25 -478.573465 31.7657 BFGS: 257 11:04:26 -479.449155 32.2750 BFGS: 258 11:04:26 -480.324252 32.7957 BFGS: 259 11:04:27 -481.197428 33.2388 BFGS: 260 11:04:28 -482.075356 33.7681 BFGS: 261 11:04:29 -482.952392 33.9119 BFGS: 262 11:04:29 -483.835460 34.2334 BFGS: 263 11:04:30 -484.716597 34.1605 BFGS: 264 11:04:31 -485.597833 34.2526 BFGS: 265 11:04:31 -486.477371 34.0777 BFGS: 266 11:04:32 -487.352845 33.9458 BFGS: 267 11:04:33 -488.226464 33.7230 BFGS: 268 11:04:34 -489.099244 33.4625 BFGS: 269 11:04:34 -489.970651 33.1805 BFGS: 270 11:04:34 -490.847173 32.9642 BFGS: 271 11:04:35 -491.730057 32.6908 BFGS: 272 11:04:36 -492.621141 32.2690 BFGS: 273 11:04:37 -493.523914 32.5908 BFGS: 274 11:04:38 -494.444224 36.4736 BFGS: 275 11:04:39 -495.393137 40.2204 BFGS: 276 11:04:39 -496.377944 43.3271 BFGS: 277 11:04:40 -497.418781 45.6721 BFGS: 278 11:04:40 -498.514699 46.8094 BFGS: 279 11:04:41 -499.670358 47.2543 BFGS: 280 11:04:42 -500.846173 46.7292 BFGS: 281 11:04:42 -502.071017 46.0419 BFGS: 282 11:04:43 -503.271685 44.9011 BFGS: 283 11:04:43 -504.521636 43.2791 BFGS: 284 11:04:45 -505.772927 41.9158 BFGS: 285 11:04:45 -507.057823 39.6591 BFGS: 286 11:04:46 -508.361671 38.7621 BFGS: 287 11:04:47 -509.672476 38.6141 BFGS: 288 11:04:48 -510.970810 38.4226 BFGS: 289 11:04:49 -512.249061 38.7165 BFGS: 290 11:04:50 -513.514562 38.7340 BFGS: 291 11:04:50 -514.758443 38.5808 BFGS: 292 11:04:51 -515.987109 38.1502 BFGS: 293 11:04:52 -517.192592 37.5749 BFGS: 294 11:04:53 -518.382106 36.7117 BFGS: 295 11:04:54 -519.545060 35.7732 BFGS: 296 11:04:54 -520.699305 34.5101 BFGS: 297 11:04:54 -521.822089 33.2987 BFGS: 298 11:04:55 -522.947488 31.6712 BFGS: 299 11:04:55 -524.037234 30.2397 BFGS: 300 11:04:56 -525.133377 28.6373 BFGS: 301 11:04:57 -526.204835 27.8958 BFGS: 302 11:04:57 -527.278849 26.9668 BFGS: 303 11:04:58 -528.341242 26.1170 BFGS: 304 11:04:59 -529.403850 25.3978 BFGS: 305 11:04:59 -530.465871 24.6111 BFGS: 306 11:05:00 -531.529359 24.0299 BFGS: 307 11:05:00 -532.597941 23.4033 BFGS: 308 11:05:01 -533.672509 22.9383 BFGS: 309 11:05:02 -534.757774 22.4884 BFGS: 310 11:05:02 -535.851422 22.1435 BFGS: 311 11:05:03 -536.960313 22.1789 BFGS: 312 11:05:03 -538.080630 22.2362 BFGS: 313 11:05:04 -539.220840 22.2610 BFGS: 314 11:05:05 -540.372266 23.2496 BFGS: 315 11:05:05 -541.544961 24.0928 BFGS: 316 11:05:06 -542.728439 25.1340 BFGS: 317 11:05:06 -543.933109 25.8739 BFGS: 318 11:05:06 -545.146575 26.7990 BFGS: 319 11:05:07 -546.383226 27.1784 BFGS: 320 11:05:08 -547.621336 27.6678 BFGS: 321 11:05:08 -548.890835 26.9480 BFGS: 322 11:05:09 -550.090041 26.3811 BFGS: 323 11:05:09 -551.254258 24.9886 BFGS: 324 11:05:10 -552.365590 26.0165 BFGS: 325 11:05:10 -553.476112 27.0602 BFGS: 326 11:05:11 -554.556885 27.9784 BFGS: 327 11:05:12 -555.668634 28.9021 BFGS: 328 11:05:12 -556.790615 29.8031 BFGS: 329 11:05:13 -557.977864 30.6916 BFGS: 330 11:05:14 -559.224230 31.5929 BFGS: 331 11:05:15 -560.575503 32.4262 BFGS: 332 11:05:15 -562.021405 33.2447 BFGS: 333 11:05:16 -563.589964 33.9171 BFGS: 334 11:05:17 -565.246935 34.5063 BFGS: 335 11:05:18 -566.897196 34.8633 BFGS: 336 11:05:18 -568.510316 35.0579 BFGS: 337 11:05:19 -570.088277 34.9770 BFGS: 338 11:05:19 -571.617564 34.6436 BFGS: 339 11:05:19 -573.073952 33.9202 BFGS: 340 11:05:20 -574.452942 32.9180 BFGS: 341 11:05:20 -575.743501 31.7301 BFGS: 342 11:05:21 -576.955443 30.6342 BFGS: 343 11:05:22 -578.096596 29.6752 BFGS: 344 11:05:22 -579.163751 28.8899 BFGS: 345 11:05:23 -580.176153 28.2298 BFGS: 346 11:05:24 -581.115781 27.6317 BFGS: 347 11:05:24 -582.022279 27.1363 BFGS: 348 11:05:24 -582.865690 26.6420 BFGS: 349 11:05:25 -583.690190 26.2325 BFGS: 350 11:05:26 -584.465852 25.8126 BFGS: 351 11:05:26 -585.227408 25.4564 BFGS: 352 11:05:27 -585.952068 25.0940 BFGS: 353 11:05:29 -586.664487 24.7680 BFGS: 354 11:05:29 -587.350819 24.4482 BFGS: 355 11:05:30 -588.024659 24.1475 BFGS: 356 11:05:31 -588.679800 23.8577 BFGS: 357 11:05:32 -589.321874 23.5750 BFGS: 358 11:05:32 -589.949166 23.3051 BFGS: 359 11:05:33 -590.564989 23.0312 BFGS: 360 11:05:33 -591.167699 22.7728 BFGS: 361 11:05:34 -591.760369 22.5111 BFGS: 362 11:05:35 -592.340657 22.2583 BFGS: 363 11:05:35 -592.912022 21.9960 BFGS: 364 11:05:36 -593.472141 21.7438 BFGS: 365 11:05:37 -594.023839 21.4822 BFGS: 366 11:05:37 -594.565168 21.2259 BFGS: 367 11:05:38 -595.098860 20.9580 BFGS: 368 11:05:38 -595.623424 20.6927 BFGS: 369 11:05:39 -596.140447 20.4133 BFGS: 370 11:05:40 -596.648366 20.1355 BFGS: 371 11:05:41 -597.149142 19.8400 BFGS: 372 11:05:41 -597.641507 19.5449 BFGS: 373 11:05:42 -598.127634 19.2287 BFGS: 374 11:05:43 -598.604115 18.9127 BFGS: 375 11:05:43 -599.075082 18.5719 BFGS: 376 11:05:44 -599.537768 18.2301 BFGS: 377 11:05:45 -599.994485 17.8636 BFGS: 378 11:05:45 -600.442964 17.4919 BFGS: 379 11:05:45 -600.886834 17.0882 BFGS: 380 11:05:46 -601.321584 16.6842 BFGS: 381 11:05:47 -601.751167 16.2445 BFGS: 382 11:05:47 -602.172997 15.8009 BFGS: 383 11:05:48 -602.580332 15.3311 BFGS: 384 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691 11:09:08 -719.560871 13.8173 BFGS: 692 11:09:08 -719.958896 13.5524 BFGS: 693 11:09:09 -720.355307 13.1932 BFGS: 694 11:09:10 -720.749208 12.9125 BFGS: 695 11:09:10 -721.140796 12.5358 BFGS: 696 11:09:11 -721.527897 12.2166 BFGS: 697 11:09:11 -721.912513 11.8361 BFGS: 698 11:09:12 -722.290660 11.4660 BFGS: 699 11:09:13 -722.665861 11.0750 BFGS: 700 11:09:14 -723.032129 10.6660 BFGS: 701 11:09:14 -723.394777 10.2555 BFGS: 702 11:09:15 -723.746825 9.8125 BFGS: 703 11:09:15 -724.093960 9.4995 BFGS: 704 11:09:16 -724.429515 9.1840 BFGS: 705 11:09:17 -724.757949 8.9571 BFGS: 706 11:09:17 -725.075914 8.8754 BFGS: 707 11:09:18 -725.385118 8.6323 BFGS: 708 11:09:19 -725.684066 8.4548 BFGS: 709 11:09:19 -725.972734 8.1793 BFGS: 710 11:09:20 -726.251332 7.9270 BFGS: 711 11:09:21 -726.519086 7.6279 BFGS: 712 11:09:21 -726.776955 7.6825 BFGS: 713 11:09:22 -727.023689 7.7120 BFGS: 714 11:09:22 -727.260754 7.7785 BFGS: 715 11:09:23 -727.486736 7.7438 BFGS: 716 11:09:23 -727.702205 7.7710 BFGS: 717 11:09:24 -727.907460 7.6401 BFGS: 718 11:09:25 -728.099737 7.6457 BFGS: 719 11:09:25 -728.283330 7.4115 BFGS: 720 11:09:26 -728.451358 7.3533 BFGS: 721 11:09:26 -728.611802 7.0761 BFGS: 722 11:09:27 -728.753915 6.8863 BFGS: 723 11:09:28 -728.881812 6.5823 BFGS: 724 11:09:28 -728.989455 6.2745 BFGS: 725 11:09:29 -729.087186 5.9499 BFGS: 726 11:09:30 -729.174409 5.5061 BFGS: 727 11:09:30 -729.250862 5.2787 BFGS: 728 11:09:31 -729.324832 4.9443 BFGS: 729 11:09:31 -729.379256 4.8979 BFGS: 730 11:09:32 -729.421884 4.8541 BFGS: 731 11:09:33 -729.452809 4.9038 BFGS: 732 11:09:33 -729.472945 5.0693 BFGS: 733 11:09:33 -729.501943 5.3309 BFGS: 734 11:09:34 -729.544526 5.9639 BFGS: 735 11:09:34 -729.578867 6.1916 BFGS: 736 11:09:35 -729.600052 6.3696 BFGS: 737 11:09:35 -729.617758 6.2812 BFGS: 738 11:09:36 -729.644896 6.2230 BFGS: 739 11:09:36 -729.682538 6.0744 BFGS: 740 11:09:37 -729.716550 5.8534 BFGS: 741 11:09:37 -729.743067 5.8831 BFGS: 742 11:09:38 -729.758864 5.7168 BFGS: 743 11:09:38 -729.774502 5.8914 BFGS: 744 11:09:39 -729.791414 5.6386 BFGS: 745 11:09:40 -729.807188 5.5963 BFGS: 746 11:09:40 -729.822635 5.3115 BFGS: 747 11:09:40 -729.844446 5.0982 BFGS: 748 11:09:41 -729.884183 4.7074 BFGS: 749 11:09:41 -729.940141 4.9177 BFGS: 750 11:09:42 -729.996164 5.2230 BFGS: 751 11:09:43 -730.051360 5.2272 BFGS: 752 11:09:43 -730.113662 4.9694 BFGS: 753 11:09:44 -730.183282 4.8294 BFGS: 754 11:09:44 -730.256816 5.1451 BFGS: 755 11:09:45 -730.310055 5.2597 BFGS: 756 11:09:45 -730.353888 5.2364 BFGS: 757 11:09:46 -730.399704 5.9652 BFGS: 758 11:09:47 -730.461775 6.6647 BFGS: 759 11:09:47 -730.537675 6.8892 BFGS: 760 11:09:47 -730.610124 6.2472 BFGS: 761 11:09:48 -730.677208 5.2406 BFGS: 762 11:09:49 -730.745431 4.0860 BFGS: 763 11:09:49 -730.808652 4.1799 BFGS: 764 11:09:50 -730.869158 4.4081 BFGS: 765 11:09:51 -730.916112 4.4908 BFGS: 766 11:09:51 -730.964873 4.5547 BFGS: 767 11:09:52 -731.002629 4.6141 BFGS: 768 11:09:52 -731.042098 4.4996 BFGS: 769 11:09:52 -731.074750 4.5483 BFGS: 770 11:09:53 -731.107506 4.1555 BFGS: 771 11:09:53 -731.150675 4.2671 BFGS: 772 11:09:54 -731.203824 4.6549 BFGS: 773 11:09:54 -731.281337 4.5633 BFGS: 774 11:09:54 -731.376742 4.4522 BFGS: 775 11:09:55 -731.462743 4.0939 BFGS: 776 11:09:55 -731.542303 4.5134 BFGS: 777 11:09:56 -731.614774 4.8975 BFGS: 778 11:09:56 -731.681454 5.1961 BFGS: 779 11:09:56 -731.743278 5.3977 BFGS: 780 11:09:56 -731.801528 5.4722 BFGS: 781 11:09:57 -731.857217 5.3929 BFGS: 782 11:09:58 -731.915117 5.1161 BFGS: 783 11:09:58 -731.973908 4.6172 BFGS: 784 11:09:59 -732.030992 3.9643 BFGS: 785 11:10:00 -732.087572 3.5983 BFGS: 786 11:10:01 -732.142991 3.5156 BFGS: 787 11:10:01 -732.188101 3.8092 BFGS: 788 11:10:02 -732.248813 4.2041 BFGS: 789 11:10:03 -732.324572 4.2274 BFGS: 790 11:10:04 -732.426576 3.9253 BFGS: 791 11:10:05 -732.503933 3.4273 BFGS: 792 11:10:05 -732.547243 3.0038 BFGS: 793 11:10:05 -732.574069 2.6716 BFGS: 794 11:10:06 -732.599449 2.5612 BFGS: 795 11:10:07 -732.626802 2.2440 BFGS: 796 11:10:07 -732.652457 2.5378 BFGS: 797 11:10:08 -732.669423 2.8447 BFGS: 798 11:10:09 -732.685180 3.1355 BFGS: 799 11:10:10 -732.714067 3.5716 BFGS: 800 11:10:10 -732.751454 3.8755 BFGS: 801 11:10:11 -732.792966 4.0075 BFGS: 802 11:10:12 -732.837820 3.9833 BFGS: 803 11:10:12 -732.883699 3.8341 BFGS: 804 11:10:13 -732.928462 3.5769 BFGS: 805 11:10:13 -732.967927 3.2518 BFGS: 806 11:10:14 -733.001528 2.8765 BFGS: 807 11:10:14 -733.025545 2.5112 BFGS: 808 11:10:14 -733.039913 2.4701 BFGS: 809 11:10:14 -733.048712 2.5123 BFGS: 810 11:10:14 -733.072406 3.1332 BFGS: 811 11:10:15 -733.101994 3.5463 BFGS: 812 11:10:16 -733.152237 3.6166 BFGS: 813 11:10:17 -733.203068 3.0579 BFGS: 814 11:10:17 -733.245705 1.8268 BFGS: 815 11:10:18 -733.260504 1.4791 BFGS: 816 11:10:19 -733.266601 1.2923 BFGS: 817 11:10:20 -733.268787 1.2374 BFGS: 818 11:10:20 -733.270975 1.1882 BFGS: 819 11:10:21 -733.272691 1.2307 BFGS: 820 11:10:22 -733.275171 1.2428 BFGS: 821 11:10:22 -733.277262 1.3414 BFGS: 822 11:10:23 -733.278838 1.3750 BFGS: 823 11:10:23 -733.279587 1.3177 BFGS: 824 11:10:23 -733.280028 1.2760 BFGS: 825 11:10:24 -733.280364 1.2651 BFGS: 826 11:10:25 -733.280831 1.2288 BFGS: 827 11:10:25 -733.281649 1.2063 BFGS: 828 11:10:26 -733.283538 1.1680 BFGS: 829 11:10:27 -733.287110 1.2968 BFGS: 830 11:10:27 -733.293560 1.4318 BFGS: 831 11:10:28 -733.300850 1.4802 BFGS: 832 11:10:28 -733.305396 1.4842 BFGS: 833 11:10:29 -733.306696 1.4263 BFGS: 834 11:10:29 -733.307054 1.3916 BFGS: 835 11:10:30 -733.307235 1.3809 BFGS: 836 11:10:30 -733.307352 1.3833 BFGS: 837 11:10:31 -733.307416 1.3933 BFGS: 838 11:10:31 -733.307470 1.4110 BFGS: 839 11:10:32 -733.307495 1.4378 BFGS: 840 11:10:32 -733.307513 1.4477 BFGS: 841 11:10:33 -733.307537 1.4578 BFGS: 842 11:10:34 -733.307581 1.4670 BFGS: 843 11:10:34 -733.307678 1.4781 BFGS: 844 11:10:34 -733.307902 1.4931 BFGS: 845 11:10:35 -733.308365 1.5110 BFGS: 846 11:10:36 -733.309053 1.5183 BFGS: 847 11:10:36 -733.309582 1.5131 BFGS: 848 11:10:37 -733.309788 1.4833 BFGS: 849 11:10:37 -733.309821 1.4785 BFGS: 850 11:10:38 -733.309838 1.4635 BFGS: 851 11:10:38 -733.309849 1.4495 BFGS: 852 11:10:39 -733.309859 1.4259 BFGS: 853 11:10:39 -733.309866 1.4291 BFGS: 854 11:10:40 -733.309946 1.4533 BFGS: 855 11:10:40 -733.310027 1.4585 BFGS: 856 11:10:41 -733.310271 1.4735 BFGS: 857 11:10:42 -733.310704 1.5043 BFGS: 858 11:10:42 -733.311312 1.5481 BFGS: 859 11:10:43 -733.311787 1.5804 BFGS: 860 11:10:43 -733.311929 1.5811 BFGS: 861 11:10:44 -733.311952 1.5745 BFGS: 862 11:10:45 -733.311960 1.5734 BFGS: 863 11:10:45 -733.311963 1.5771 BFGS: 864 11:10:46 -733.311964 1.5774 BFGS: 865 11:10:47 -733.311971 1.5809 BFGS: 866 11:10:47 -733.312003 1.5858 BFGS: 867 11:10:48 -733.312076 1.5966 BFGS: 868 11:10:49 -733.312257 1.6102 BFGS: 869 11:10:49 -733.312747 1.6319 BFGS: 870 11:10:49 -733.313986 1.6600 BFGS: 871 11:10:50 -733.316369 1.7629 BFGS: 872 11:10:50 -733.319147 1.8408 BFGS: 873 11:10:51 -733.322277 1.8775 BFGS: 874 11:10:51 -733.325661 1.8852 BFGS: 875 11:10:52 -733.329209 1.8712 BFGS: 876 11:10:52 -733.332840 1.8401 BFGS: 877 11:10:52 -733.336484 1.7953 BFGS: 878 11:10:53 -733.340074 1.7396 BFGS: 879 11:10:53 -733.343554 1.6750 BFGS: 880 11:10:54 -733.346874 1.6036 BFGS: 881 11:10:54 -733.349994 1.5268 BFGS: 882 11:10:54 -733.352875 1.4475 BFGS: 883 11:10:55 -733.355492 1.3641 BFGS: 884 11:10:55 -733.357821 1.3096 BFGS: 885 11:10:56 -733.359844 1.2756 BFGS: 886 11:10:56 -733.361549 1.2436 BFGS: 887 11:10:57 -733.362924 1.2140 BFGS: 888 11:10:57 -733.363964 1.2275 BFGS: 889 11:10:58 -733.364669 1.2498 BFGS: 890 11:10:58 -733.365047 1.2779 BFGS: 891 11:10:59 -733.365128 1.2980 BFGS: 892 11:10:59 -733.365147 1.3030 BFGS: 893 11:10:59 -733.365230 1.3227 BFGS: 894 11:11:00 -733.365311 1.3311 BFGS: 895 11:11:00 -733.365554 1.3381 BFGS: 896 11:11:00 -733.365986 1.3336 BFGS: 897 11:11:01 -733.366650 1.3149 BFGS: 898 11:11:02 -733.367622 1.2858 BFGS: 899 11:11:02 -733.368918 1.2517 BFGS: 900 11:11:03 -733.370515 1.2157 BFGS: 901 11:11:03 -733.372378 1.1872 BFGS: 902 11:11:03 -733.374467 1.1766 BFGS: 903 11:11:03 -733.376757 1.1637 BFGS: 904 11:11:04 -733.379222 1.1491 BFGS: 905 11:11:04 -733.381845 1.1330 BFGS: 906 11:11:05 -733.384575 1.1160 BFGS: 907 11:11:05 -733.387450 1.0988 BFGS: 908 11:11:06 -733.390420 1.0786 BFGS: 909 11:11:07 -733.393513 1.0832 BFGS: 910 11:11:07 -733.396674 1.0871 BFGS: 911 11:11:08 -733.399907 1.0888 BFGS: 912 11:11:08 -733.403266 1.0881 BFGS: 913 11:11:09 -733.406652 1.0848 BFGS: 914 11:11:09 -733.410140 1.0806 BFGS: 915 11:11:10 -733.413556 1.0715 BFGS: 916 11:11:10 -733.417210 1.0647 BFGS: 917 11:11:11 -733.420566 1.0497 BFGS: 918 11:11:11 -733.424436 1.0417 BFGS: 919 11:11:12 -733.427696 1.0217 BFGS: 920 11:11:13 -733.431559 1.0094 BFGS: 921 11:11:14 -733.434923 0.9882 BFGS: 922 11:11:14 -733.438609 0.9696 BFGS: 923 11:11:14 -733.442036 0.9463 BFGS: 924 11:11:15 -733.445604 0.9232 BFGS: 925 11:11:16 -733.449000 0.8970 BFGS: 926 11:11:16 -733.452460 0.8700 BFGS: 927 11:11:17 -733.455768 0.8404 BFGS: 928 11:11:18 -733.459083 0.8102 BFGS: 929 11:11:18 -733.462227 0.7783 BFGS: 930 11:11:18 -733.465366 0.7458 BFGS: 931 11:11:19 -733.468305 0.7108 BFGS: 932 11:11:19 -733.471267 0.6744 BFGS: 933 11:11:20 -733.473926 0.6357 BFGS: 934 11:11:20 -733.476692 0.5958 BFGS: 935 11:11:21 -733.478972 0.5534 BFGS: 936 11:11:21 -733.481532 0.5095 BFGS: 937 11:11:22 -733.483391 0.4639 BFGS: 938 11:11:23 -733.485532 0.4156 BFGS: 939 11:11:23 -733.487065 0.3660 BFGS: 940 11:11:24 -733.488618 0.3140 BFGS: 941 11:11:24 -733.489767 0.2584 BFGS: 942 11:11:24 -733.490759 0.2008 BFGS: 943 11:11:25 -733.491408 0.1407 BFGS: 944 11:11:25 -733.491800 0.0719 BFGS: 945 11:11:26 -733.491857 0.0282 BFGS: 946 11:11:26 -733.491863 0.0268 BFGS: 947 11:11:27 -733.491869 0.0221 BFGS: 948 11:11:27 -733.491877 0.0070 BFGS: 949 11:11:28 -733.491877 0.0064 BFGS: 950 11:11:29 -733.491879 0.0077 BFGS: 951 11:11:30 -733.491880 0.0061 BFGS: 952 11:11:30 -733.491880 0.0022 BFGS: 953 11:11:30 -733.491881 0.0009 BFGS: 954 11:11:30 -733.491881 0.0003 BFGS: 955 11:11:31 -733.491881 0.0001 BFGS: 956 11:11:31 -733.491881 0.0000 BFGS: 957 11:11:31 -733.491881 0.0000 BFGS: 958 11:11:32 -733.491881 0.0000 BFGS: 959 11:11:32 -733.491881 0.0000 BFGS: 960 11:11:33 -733.491881 0.0000 BFGS: 961 11:11:33 -733.491881 0.0000 BFGS: 962 11:11:34 -733.491881 0.0000 BFGS: 963 11:11:34 -733.491881 0.0000 BFGS: 964 11:11:35 -733.491881 0.0000 Minimization converged after 964 steps. Maximum force component: 7.051796553647367e-09 eV/Angstrom Maximum stress component: 2.1781207139938612e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.59867248 0.82279873 0.56604272] [0.40132752 0.17720127 0.43395728] [0.56414839 0.67650586 0.33986466] [0.43585161 0.32349414 0.66013534] [0.09893104 0.88812287 0.40036517] [0.90106896 0.11187713 0.59963483] [0.98187077 0.84857519 0.44553382] [0.01812923 0.15142481 0.55446618] [0.34340551 0.26870871 0.59186998] [0.65659449 0.73129129 0.40813002] [0.12216134 0.98212786 0.48136871] [0.87783866 0.01787214 0.51863129] [0.77646343 0.89814298 0.45320893] [0.22353657 0.10185702 0.54679107] [0.719395 0.97772446 0.14523905] [0.280605 0.02227554 0.85476095] [0.06114874 0.5094977 0.60136347] [0.93885126 0.4905023 0.39863653] [0.75536716 0.29419708 0.72957515] [0.24463284 0.70580292 0.27042485] [0.85398647 0.76354418 0.3334432 ] [0.14601353 0.23645582 0.6665568 ] [0.32349183 0.63088828 0.39499262] [0.67650817 0.36911172 0.60500738] [0.89666251 0.20482233 0.46352779] [0.10333749 0.79517767 0.53647221]] cellpar = Cell([[2.9140630659246645, 0.005076319751589214, 0.8438423542470596], [0.735463413174654, 2.915094869812478, -0.5601172252955873], [-2.6260936700930606, -2.681243398758855, 8.206988594626338]]) forces = [[-8.84304916e-10 4.98928923e-09 6.35731731e-09] [ 8.84304916e-10 -4.98928923e-09 -6.35731731e-09] [ 2.08783543e-09 3.26567832e-10 3.14236124e-09] [-2.08783543e-09 -3.26567832e-10 -3.14236124e-09] [-2.67461341e-09 3.13596477e-09 1.55556062e-09] [ 2.67461341e-09 -3.13596477e-09 -1.55556062e-09] [ 1.24105713e-09 3.04219935e-09 -5.80006908e-09] [-1.24105713e-09 -3.04219935e-09 5.80006908e-09] [ 2.63846689e-10 -1.09894766e-09 1.01574964e-09] [-2.63846689e-10 1.09894766e-09 -1.01574964e-09] [ 2.45322952e-09 2.54212787e-09 -2.52733084e-09] [-2.45322952e-09 -2.54212787e-09 2.52733084e-09] [-2.24680220e-09 -1.40239161e-09 -4.27043357e-10] [ 2.24680220e-09 1.40239161e-09 4.27043357e-10] [ 1.05931779e-10 3.18059755e-10 2.56975208e-09] [-1.05931779e-10 -3.18059755e-10 -2.56975208e-09] [-3.52080459e-09 -1.11233267e-09 3.20603014e-09] [ 3.52080459e-09 1.11233267e-09 -3.20603014e-09] [ 1.33112668e-09 -1.58671683e-09 -1.78474348e-09] [-1.33112668e-09 1.58671683e-09 1.78474348e-09] [ 3.19200897e-09 -2.58466145e-10 -2.57195077e-09] [-3.19200897e-09 2.58466145e-10 2.57195077e-09] [-2.54246547e-09 -3.52682807e-09 2.00970486e-10] [ 2.54246547e-09 3.52682807e-09 -2.00970486e-10] [ 4.28415018e-09 1.83242457e-10 -7.05179655e-09] [-4.28415018e-09 -1.83242457e-10 7.05179655e-09]] stress = [-5.15443774e-11 -1.11856832e-10 -5.30549595e-11 2.67262300e-11 2.17812071e-10 2.29593955e-11] energy per atom = -28.211226174675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0