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 17:51:32 -117.164751 24.515210 BFGS: 1 17:51:33 -120.981699 4.483513 BFGS: 2 17:51:33 -121.160574 6.781298 BFGS: 3 17:51:34 -122.261068 6.461598 BFGS: 4 17:51:35 -123.236346 5.523565 BFGS: 5 17:51:35 -124.077819 5.354682 BFGS: 6 17:51:36 -124.768541 5.537152 BFGS: 7 17:51:37 -125.432962 5.669461 BFGS: 8 17:51:37 -126.085821 5.776507 BFGS: 9 17:51:38 -126.729428 5.900021 BFGS: 10 17:51:38 -127.359077 5.963369 BFGS: 11 17:51:39 -127.969916 6.052942 BFGS: 12 17:51:40 -128.613632 6.158254 BFGS: 13 17:51:41 -129.267521 6.292270 BFGS: 14 17:51:41 -129.934071 6.447448 BFGS: 15 17:51:42 -130.559393 6.604718 BFGS: 16 17:51:42 -132.436809 6.550239 BFGS: 17 17:51:43 -134.261388 7.669738 BFGS: 18 17:51:43 -136.695548 10.648989 BFGS: 19 17:51:44 -139.250449 13.351717 BFGS: 20 17:51:44 -142.000192 13.489552 BFGS: 21 17:51:45 -143.774717 9.637729 BFGS: 22 17:51:45 -144.913471 5.696227 BFGS: 23 17:51:46 -146.881257 10.060624 BFGS: 24 17:51:46 -148.994265 18.826163 BFGS: 25 17:51:47 -151.728049 20.902055 BFGS: 26 17:51:48 -153.979607 18.760302 BFGS: 27 17:51:48 -155.551739 11.466724 BFGS: 28 17:51:48 -157.393602 11.821677 BFGS: 29 17:51:49 -159.065814 13.056722 BFGS: 30 17:51:49 -160.871412 16.532578 BFGS: 31 17:51:50 -162.703762 19.006795 BFGS: 32 17:51:50 -164.513689 20.006475 BFGS: 33 17:51:50 -166.214792 20.462023 BFGS: 34 17:51:50 -167.886630 19.887595 BFGS: 35 17:51:51 -169.449402 18.886217 BFGS: 36 17:51:51 -171.001715 17.625120 BFGS: 37 17:51:51 -172.476325 18.675862 BFGS: 38 17:51:52 -173.938666 18.966982 BFGS: 39 17:51:53 -175.422577 19.201640 BFGS: 40 17:51:53 -176.939983 19.229205 BFGS: 41 17:51:54 -178.496798 18.620161 BFGS: 42 17:51:54 -180.058861 17.248183 BFGS: 43 17:51:55 -181.634548 17.539425 BFGS: 44 17:51:55 -183.202511 18.185842 BFGS: 45 17:51:56 -184.775100 21.492249 BFGS: 46 17:51:56 -186.322687 25.874535 BFGS: 47 17:51:57 -188.507074 23.446723 BFGS: 48 17:51:57 -190.701174 30.697511 BFGS: 49 17:51:58 -192.856619 39.125233 BFGS: 50 17:51:59 -194.959521 48.008943 BFGS: 51 17:51:59 -197.006692 57.122866 BFGS: 52 17:52:00 -199.084712 65.989093 BFGS: 53 17:52:00 -201.193953 74.964909 BFGS: 54 17:52:01 -203.386190 83.586620 BFGS: 55 17:52:01 -205.552731 92.663367 BFGS: 56 17:52:02 -207.675598 99.255267 BFGS: 57 17:52:02 -209.540503 105.279585 BFGS: 58 17:52:02 -211.334048 105.452192 BFGS: 59 17:52:03 -213.165301 105.675295 BFGS: 60 17:52:03 -215.040895 104.614136 BFGS: 61 17:52:03 -216.936069 102.430232 BFGS: 62 17:52:04 -218.819498 99.104084 BFGS: 63 17:52:04 -220.670616 95.063739 BFGS: 64 17:52:05 -222.492916 90.903634 BFGS: 65 17:52:05 -224.299148 86.730717 BFGS: 66 17:52:06 -226.113367 82.334303 BFGS: 67 17:52:06 -227.915107 77.858211 BFGS: 68 17:52:07 -229.712807 73.003179 BFGS: 69 17:52:07 -231.484257 68.143691 BFGS: 70 17:52:08 -233.244414 62.919397 BFGS: 71 17:52:08 -234.995972 57.822821 BFGS: 72 17:52:09 -236.749528 52.552385 BFGS: 73 17:52:10 -238.530180 47.494022 BFGS: 74 17:52:10 -240.307586 42.225572 BFGS: 75 17:52:11 -242.107304 37.427266 BFGS: 76 17:52:11 -243.863666 32.560082 BFGS: 77 17:52:12 -245.602425 32.616501 BFGS: 78 17:52:12 -247.298710 32.626516 BFGS: 79 17:52:13 -248.979333 31.773783 BFGS: 80 17:52:13 -250.655692 31.277782 BFGS: 81 17:52:14 -252.341472 30.109323 BFGS: 82 17:52:14 -254.028151 28.906344 BFGS: 83 17:52:14 -255.693141 27.180860 BFGS: 84 17:52:15 -257.318818 25.522382 BFGS: 85 17:52:15 -258.908552 23.919841 BFGS: 86 17:52:16 -260.568062 22.912045 BFGS: 87 17:52:16 -262.251191 22.814253 BFGS: 88 17:52:16 -263.958318 22.664974 BFGS: 89 17:52:17 -265.663283 22.345730 BFGS: 90 17:52:17 -267.363494 21.946923 BFGS: 91 17:52:18 -269.048809 21.446350 BFGS: 92 17:52:18 -270.714582 20.906491 BFGS: 93 17:52:18 -272.355652 20.316277 BFGS: 94 17:52:19 -273.972288 20.047191 BFGS: 95 17:52:19 -275.563664 20.842673 BFGS: 96 17:52:20 -277.134818 21.507257 BFGS: 97 17:52:20 -278.679405 22.351050 BFGS: 98 17:52:20 -280.214061 22.780604 BFGS: 99 17:52:21 -281.717394 23.586105 BFGS: 100 17:52:21 -283.213390 23.868987 BFGS: 101 17:52:22 -284.678697 24.499115 BFGS: 102 17:52:22 -286.136604 24.645048 BFGS: 103 17:52:22 -287.562157 25.160130 BFGS: 104 17:52:23 -288.984661 25.088413 BFGS: 105 17:52:23 -290.378713 25.513059 BFGS: 106 17:52:24 -291.776727 25.339947 BFGS: 107 17:52:24 -293.157258 25.558615 BFGS: 108 17:52:24 -294.544787 25.410136 BFGS: 109 17:52:24 -295.928524 25.435048 BFGS: 110 17:52:25 -297.321440 25.295720 BFGS: 111 17:52:25 -298.718446 25.213167 BFGS: 112 17:52:25 -300.128644 25.044952 BFGS: 113 17:52:26 -301.544960 24.878538 BFGS: 114 17:52:26 -302.971852 24.655705 BFGS: 115 17:52:27 -304.399290 24.412966 BFGS: 116 17:52:27 -305.830807 24.112525 BFGS: 117 17:52:28 -307.250361 23.783087 BFGS: 118 17:52:28 -308.664074 23.396456 BFGS: 119 17:52:29 -310.053393 22.974652 BFGS: 120 17:52:29 -311.428238 22.549392 BFGS: 121 17:52:29 -312.776912 22.104684 BFGS: 122 17:52:30 -314.109241 21.712697 BFGS: 123 17:52:30 -315.424693 21.334371 BFGS: 124 17:52:31 -316.724030 21.007953 BFGS: 125 17:52:31 -318.014528 20.738878 BFGS: 126 17:52:31 -319.292503 20.489666 BFGS: 127 17:52:32 -320.564242 20.324094 BFGS: 128 17:52:32 -321.826898 21.359712 BFGS: 129 17:52:33 -323.083750 22.124844 BFGS: 130 17:52:33 -324.336488 23.220089 BFGS: 131 17:52:33 -325.582800 24.016032 BFGS: 132 17:52:34 -326.828948 24.981594 BFGS: 133 17:52:34 -328.070786 25.808593 BFGS: 134 17:52:34 -329.315420 26.701137 BFGS: 135 17:52:35 -330.560077 27.549482 BFGS: 136 17:52:35 -331.809443 28.413740 BFGS: 137 17:52:36 -333.059602 29.264531 BFGS: 138 17:52:36 -334.308895 30.102573 BFGS: 139 17:52:37 -335.555600 30.885270 BFGS: 140 17:52:37 -336.802406 31.636530 BFGS: 141 17:52:37 -338.050466 32.361310 BFGS: 142 17:52:38 -339.298213 33.052565 BFGS: 143 17:52:38 -340.548187 33.729504 BFGS: 144 17:52:39 -341.797548 34.345779 BFGS: 145 17:52:39 -343.048667 34.962570 BFGS: 146 17:52:40 -344.296712 35.481251 BFGS: 147 17:52:40 -345.548755 35.997695 BFGS: 148 17:52:41 -346.793843 36.345495 BFGS: 149 17:52:41 -348.045861 36.643753 BFGS: 150 17:52:42 -349.281229 36.649375 BFGS: 151 17:52:42 -350.529379 36.494960 BFGS: 152 17:52:42 -351.754092 35.922532 BFGS: 153 17:52:43 -353.000629 35.090543 BFGS: 154 17:52:43 -354.221452 33.996206 BFGS: 155 17:52:43 -355.464858 32.648787 BFGS: 156 17:52:44 -356.684933 31.356433 BFGS: 157 17:52:44 -357.922076 29.848354 BFGS: 158 17:52:45 -359.140674 28.551572 BFGS: 159 17:52:45 -360.363756 27.096825 BFGS: 160 17:52:45 -361.585072 26.667822 BFGS: 161 17:52:46 -362.806522 26.908817 BFGS: 162 17:52:46 -364.057825 27.021422 BFGS: 163 17:52:47 -365.361927 27.286345 BFGS: 164 17:52:47 -366.769883 27.268453 BFGS: 165 17:52:48 -368.281815 27.706862 BFGS: 166 17:52:48 -370.019749 27.115263 BFGS: 167 17:52:49 -371.625822 23.349615 BFGS: 168 17:52:49 -373.850355 24.294910 BFGS: 169 17:52:50 -376.154101 30.048554 BFGS: 170 17:52:50 -378.603966 29.494345 BFGS: 171 17:52:51 -380.983249 29.055031 BFGS: 172 17:52:51 -383.143817 28.589404 BFGS: 173 17:52:52 -385.067718 28.058642 BFGS: 174 17:52:53 -386.831010 27.456418 BFGS: 175 17:52:53 -388.497496 26.802506 BFGS: 176 17:52:54 -390.113817 26.102130 BFGS: 177 17:52:54 -391.708981 25.377711 BFGS: 178 17:52:55 -393.305453 24.647947 BFGS: 179 17:52:56 -394.912287 23.920648 BFGS: 180 17:52:56 -396.533892 23.346359 BFGS: 181 17:52:57 -398.165751 23.341458 BFGS: 182 17:52:57 -399.802573 24.229777 BFGS: 183 17:52:58 -401.428482 25.079964 BFGS: 184 17:52:58 -403.028253 25.600443 BFGS: 185 17:52:59 -404.576409 25.956338 BFGS: 186 17:52:59 -406.058938 25.960222 BFGS: 187 17:52:59 -407.397895 26.086824 BFGS: 188 17:53:00 -408.618326 25.756541 BFGS: 189 17:53:01 -409.716505 26.109272 BFGS: 190 17:53:01 -410.750348 25.343913 BFGS: 191 17:53:02 -411.699997 26.193935 BFGS: 192 17:53:02 -412.630459 25.111321 BFGS: 193 17:53:03 -413.516384 25.522724 BFGS: 194 17:53:04 -414.393355 24.990147 BFGS: 195 17:53:04 -415.259426 24.769820 BFGS: 196 17:53:05 -416.116068 24.521008 BFGS: 197 17:53:05 -416.974075 23.917527 BFGS: 198 17:53:05 -417.826722 23.844428 BFGS: 199 17:53:06 -418.692145 23.174161 BFGS: 200 17:53:06 -419.571258 24.080210 BFGS: 201 17:53:06 -420.479482 25.422341 BFGS: 202 17:53:07 -421.418124 26.772203 BFGS: 203 17:53:07 -422.389298 28.168008 BFGS: 204 17:53:08 -423.385126 29.557865 BFGS: 205 17:53:08 -424.399054 30.872573 BFGS: 206 17:53:08 -425.423608 32.034877 BFGS: 207 17:53:09 -426.451222 32.887890 BFGS: 208 17:53:09 -427.475146 33.344011 BFGS: 209 17:53:10 -428.495263 33.296268 BFGS: 210 17:53:10 -429.528768 32.930188 BFGS: 211 17:53:11 -430.590615 32.280540 BFGS: 212 17:53:11 -431.700219 31.583407 BFGS: 213 17:53:12 -432.843544 30.692269 BFGS: 214 17:53:12 -434.024657 29.762095 BFGS: 215 17:53:12 -435.220138 28.685333 BFGS: 216 17:53:13 -436.440432 27.623068 BFGS: 217 17:53:13 -437.675643 26.855720 BFGS: 218 17:53:13 -438.940873 26.936290 BFGS: 219 17:53:14 -440.228117 28.740805 BFGS: 220 17:53:14 -441.556287 30.946924 BFGS: 221 17:53:15 -442.909316 32.788904 BFGS: 222 17:53:15 -444.307018 35.037064 BFGS: 223 17:53:16 -445.662827 36.580320 BFGS: 224 17:53:16 -446.997648 38.486358 BFGS: 225 17:53:16 -448.294778 39.556650 BFGS: 226 17:53:17 -449.569843 41.068179 BFGS: 227 17:53:17 -450.804233 41.652084 BFGS: 228 17:53:18 -452.010712 42.738570 BFGS: 229 17:53:18 -453.169982 42.916450 BFGS: 230 17:53:19 -454.301583 43.616445 BFGS: 231 17:53:19 -455.390600 43.544117 BFGS: 232 17:53:19 -456.455645 43.936835 BFGS: 233 17:53:20 -457.489235 43.754525 BFGS: 234 17:53:20 -458.504881 43.878848 BFGS: 235 17:53:20 -459.495515 43.623614 BFGS: 236 17:53:21 -460.472358 43.516130 BFGS: 237 17:53:21 -461.432053 43.246036 BFGS: 238 17:53:22 -462.380371 42.944691 BFGS: 239 17:53:23 -463.314969 42.697420 BFGS: 240 17:53:23 -464.241694 42.254666 BFGS: 241 17:53:23 -465.160392 41.967099 BFGS: 242 17:53:24 -466.074629 41.447105 BFGS: 243 17:53:24 -466.985167 41.007288 BFGS: 244 17:53:24 -467.892809 40.367026 BFGS: 245 17:53:24 -468.798418 39.704662 BFGS: 246 17:53:24 -469.699416 38.848594 BFGS: 247 17:53:24 -470.597102 37.893359 BFGS: 248 17:53:25 -471.488923 36.719842 BFGS: 249 17:53:25 -472.375248 35.413822 BFGS: 250 17:53:26 -473.254263 33.900558 BFGS: 251 17:53:26 -474.126303 32.291830 BFGS: 252 17:53:26 -474.992091 30.547117 BFGS: 253 17:53:26 -475.853716 30.592806 BFGS: 254 17:53:27 -476.711645 31.340285 BFGS: 255 17:53:27 -477.570957 31.950409 BFGS: 256 17:53:27 -478.429692 32.594785 BFGS: 257 17:53:27 -479.292618 33.066593 BFGS: 258 17:53:28 -480.153359 33.627160 BFGS: 259 17:53:28 -481.018838 33.958742 BFGS: 260 17:53:29 -481.880477 34.416861 BFGS: 261 17:53:29 -482.744629 34.668675 BFGS: 262 17:53:30 -483.604319 34.985953 BFGS: 263 17:53:30 -484.463696 35.242976 BFGS: 264 17:53:30 -485.337329 35.381953 BFGS: 265 17:53:31 -486.242645 36.176718 BFGS: 266 17:53:31 -487.088325 39.610315 BFGS: 267 17:53:32 -488.191974 38.766936 BFGS: 268 17:53:32 -489.309841 39.721231 BFGS: 269 17:53:32 -490.669888 37.089188 BFGS: 270 17:53:33 -492.046998 38.127888 BFGS: 271 17:53:33 -493.632701 39.886629 BFGS: 272 17:53:34 -495.134328 41.902734 BFGS: 273 17:53:34 -496.445194 41.610044 BFGS: 274 17:53:34 -497.615386 39.520477 BFGS: 275 17:53:35 -498.746016 39.303086 BFGS: 276 17:53:35 -499.886484 38.457575 BFGS: 277 17:53:36 -501.043170 38.136823 BFGS: 278 17:53:36 -502.224402 37.296720 BFGS: 279 17:53:37 -503.428663 37.184974 BFGS: 280 17:53:37 -504.660093 36.655745 BFGS: 281 17:53:38 -505.919217 36.328435 BFGS: 282 17:53:38 -507.208593 35.969389 BFGS: 283 17:53:38 -508.533923 35.375305 BFGS: 284 17:53:39 -509.890076 34.821190 BFGS: 285 17:53:39 -511.284837 33.956328 BFGS: 286 17:53:39 -512.672791 33.177813 BFGS: 287 17:53:40 -514.037843 32.082452 BFGS: 288 17:53:40 -515.384519 31.063511 BFGS: 289 17:53:40 -516.705040 29.718608 BFGS: 290 17:53:40 -518.010751 28.447243 BFGS: 291 17:53:40 -519.289210 26.893684 BFGS: 292 17:53:40 -520.558875 25.308502 BFGS: 293 17:53:41 -521.800086 24.226642 BFGS: 294 17:53:41 -523.041386 22.700204 BFGS: 295 17:53:42 -524.251084 22.048500 BFGS: 296 17:53:42 -525.473226 20.219739 BFGS: 297 17:53:42 -526.661117 19.463850 BFGS: 298 17:53:43 -527.876111 17.634675 BFGS: 299 17:53:43 -529.072909 16.622026 BFGS: 300 17:53:43 -530.310886 15.078799 BFGS: 301 17:53:44 -531.561742 15.565142 BFGS: 302 17:53:44 -532.865370 16.030404 BFGS: 303 17:53:45 -534.221563 17.843630 BFGS: 304 17:53:45 -535.635061 18.510875 BFGS: 305 17:53:45 -537.131387 20.560253 BFGS: 306 17:53:46 -538.679026 22.424162 BFGS: 307 17:53:46 -540.281457 25.217545 BFGS: 308 17:53:46 -541.901770 27.852500 BFGS: 309 17:53:47 -543.563811 30.423515 BFGS: 310 17:53:47 -545.178313 31.955862 BFGS: 311 17:53:47 -546.785679 32.074588 BFGS: 312 17:53:48 -548.356606 31.215455 BFGS: 313 17:53:48 -549.833458 29.903522 BFGS: 314 17:53:48 -551.333243 28.556048 BFGS: 315 17:53:48 -552.776195 26.887758 BFGS: 316 17:53:48 -554.238441 25.749266 BFGS: 317 17:53:49 -555.722346 25.494449 BFGS: 318 17:53:49 -557.207890 25.110389 BFGS: 319 17:53:49 -558.772957 24.698316 BFGS: 320 17:53:50 -560.302498 24.226411 BFGS: 321 17:53:50 -561.971030 24.198007 BFGS: 322 17:53:51 -563.629201 23.968722 BFGS: 323 17:53:51 -565.424323 23.784794 BFGS: 324 17:53:51 -567.245262 23.371560 BFGS: 325 17:53:52 -569.097206 22.612739 BFGS: 326 17:53:52 -570.608004 21.157417 BFGS: 327 17:53:53 -571.825329 19.290319 BFGS: 328 17:53:53 -572.886803 19.433563 BFGS: 329 17:53:53 -573.862057 19.852468 BFGS: 330 17:53:53 -574.776344 20.332856 BFGS: 331 17:53:54 -575.638646 20.791634 BFGS: 332 17:53:54 -576.447685 21.080391 BFGS: 333 17:53:54 -577.216250 21.167449 BFGS: 334 17:53:54 -577.951415 21.108447 BFGS: 335 17:53:55 -578.664938 20.958059 BFGS: 336 17:53:55 -579.348243 20.896982 BFGS: 337 17:53:55 -580.009050 20.669580 BFGS: 338 17:53:56 -580.634387 20.760388 BFGS: 339 17:53:56 -581.234728 20.461795 BFGS: 340 17:53:56 -581.809628 20.539823 BFGS: 341 17:53:57 -582.358129 20.191993 BFGS: 342 17:53:57 -582.898944 20.174377 BFGS: 343 17:53:57 -583.411775 19.702843 BFGS: 344 17:53:58 -583.932478 19.514688 BFGS: 345 17:53:58 -584.432015 19.003936 BFGS: 346 17:53:59 -584.936528 18.574143 BFGS: 347 17:53:59 -585.440447 18.031468 BFGS: 348 17:53:59 -585.945572 17.459079 BFGS: 349 17:53:59 -586.452671 16.907793 BFGS: 350 17:54:00 -586.960708 16.288934 BFGS: 351 17:54:00 -587.463619 15.752562 BFGS: 352 17:54:00 -587.962597 15.180964 BFGS: 353 17:54:01 -588.455614 14.700885 BFGS: 354 17:54:01 -588.944581 14.199153 BFGS: 355 17:54:02 -589.427324 13.789161 BFGS: 356 17:54:02 -589.908227 14.517674 BFGS: 357 17:54:02 -590.384961 15.784124 BFGS: 358 17:54:02 -590.861787 17.348440 BFGS: 359 17:54:03 -591.336407 18.796181 BFGS: 360 17:54:03 -591.815733 20.184506 BFGS: 361 17:54:04 -592.293458 21.374022 BFGS: 362 17:54:05 -592.778865 22.571187 BFGS: 363 17:54:05 -593.261850 23.501174 BFGS: 364 17:54:05 -593.754192 24.461470 BFGS: 365 17:54:06 -594.246817 25.149819 BFGS: 366 17:54:06 -594.747252 25.840624 BFGS: 367 17:54:06 -595.252076 26.315252 BFGS: 368 17:54:07 -595.763448 26.752823 BFGS: 369 17:54:07 -596.280418 27.030391 BFGS: 370 17:54:07 -596.801826 27.232766 BFGS: 371 17:54:07 -597.330835 27.317164 BFGS: 372 17:54:08 -597.864580 27.309952 BFGS: 373 17:54:08 -598.406203 27.194103 BFGS: 374 17:54:09 -598.941935 26.971179 BFGS: 375 17:54:09 -599.467285 26.662256 BFGS: 376 17:54:10 -599.985540 26.260390 BFGS: 377 17:54:10 -600.496197 25.786372 BFGS: 378 17:54:10 -601.004146 25.203767 BFGS: 379 17:54:11 -601.506784 24.576469 BFGS: 380 17:54:11 -602.010520 23.829361 BFGS: 381 17:54:12 -602.510224 23.075812 BFGS: 382 17:54:12 -603.014452 22.207694 BFGS: 383 17:54:12 -603.515643 21.475323 BFGS: 384 17:54:13 -604.023507 21.467157 BFGS: 385 17:54:13 -604.529267 21.427991 BFGS: 386 17:54:13 -605.043001 21.388833 BFGS: 387 17:54:14 -605.555996 21.322837 BFGS: 388 17:54:14 -606.077653 21.242901 BFGS: 389 17:54:14 -606.599424 21.138178 BFGS: 390 17:54:15 -607.129004 21.017491 BFGS: 391 17:54:15 -607.661204 20.864323 BFGS: 392 17:54:15 -608.200173 20.689098 BFGS: 393 17:54:16 -608.741951 20.482153 BFGS: 394 17:54:16 -609.289653 20.246775 BFGS: 395 17:54:16 -609.841106 19.976303 BFGS: 396 17:54:16 -610.397824 19.674579 BFGS: 397 17:54:17 -610.957872 19.338688 BFGS: 398 17:54:17 -611.522445 18.966720 BFGS: 399 17:54:17 -612.090752 18.560096 BFGS: 400 17:54:18 -612.662907 18.444887 BFGS: 401 17:54:18 -613.238185 18.554878 BFGS: 402 17:54:18 -613.816812 18.640723 BFGS: 403 17:54:19 -614.397745 18.723121 BFGS: 404 17:54:19 -614.981348 18.787895 BFGS: 405 17:54:19 -615.566922 18.844329 BFGS: 406 17:54:20 -616.154887 18.887413 BFGS: 407 17:54:20 -616.743117 18.924212 BFGS: 408 17:54:21 -617.332454 18.952367 BFGS: 409 17:54:21 -617.921640 18.976124 BFGS: 410 17:54:21 -618.510454 18.991680 BFGS: 411 17:54:21 -619.098128 19.004689 BFGS: 412 17:54:21 -619.684111 19.012525 BFGS: 413 17:54:21 -620.268026 19.016681 BFGS: 414 17:54:22 -620.849137 19.016602 BFGS: 415 17:54:22 -621.427012 19.012303 BFGS: 416 17:54:22 -622.001329 18.998480 BFGS: 417 17:54:23 -622.571252 18.978116 BFGS: 418 17:54:23 -623.137152 18.943176 BFGS: 419 17:54:23 -623.698506 18.895649 BFGS: 420 17:54:24 -624.256073 18.827559 BFGS: 421 17:54:24 -624.810509 18.739640 BFGS: 422 17:54:25 -625.361915 18.624243 BFGS: 423 17:54:25 -625.911591 18.483919 BFGS: 424 17:54:25 -626.459072 18.311264 BFGS: 425 17:54:26 -627.004982 18.112130 BFGS: 426 17:54:26 -627.548402 17.879590 BFGS: 427 17:54:26 -628.089848 17.623342 BFGS: 428 17:54:27 -628.626438 17.326763 BFGS: 429 17:54:27 -629.158309 17.016994 BFGS: 430 17:54:27 -629.680341 16.646280 BFGS: 431 17:54:27 -630.191723 16.256547 BFGS: 432 17:54:28 -630.688215 15.797075 BFGS: 433 17:54:28 -631.170239 15.313497 BFGS: 434 17:54:28 -631.635668 14.760714 BFGS: 435 17:54:29 -632.086911 14.187840 BFGS: 436 17:54:29 -632.524557 13.541440 BFGS: 437 17:54:29 -632.949405 12.898794 BFGS: 438 17:54:30 -633.351649 12.180834 BFGS: 439 17:54:30 -633.734837 11.548664 BFGS: 440 17:54:30 -634.106853 11.544862 BFGS: 441 17:54:31 -634.466255 10.684214 BFGS: 442 17:54:31 -634.823901 10.416111 BFGS: 443 17:54:31 -635.179432 10.420501 BFGS: 444 17:54:31 -635.537420 10.584697 BFGS: 445 17:54:32 -635.895974 11.017305 BFGS: 446 17:54:32 -636.254023 11.455636 BFGS: 447 17:54:32 -636.607633 12.118593 BFGS: 448 17:54:33 -636.953435 12.891502 BFGS: 449 17:54:33 -637.283594 13.891263 BFGS: 450 17:54:33 -637.598094 14.934393 BFGS: 451 17:54:34 -637.882544 16.179157 BFGS: 452 17:54:34 -638.168371 16.514350 BFGS: 453 17:54:35 -638.454337 16.928412 BFGS: 454 17:54:35 -638.755196 16.125832 BFGS: 455 17:54:35 -639.079264 14.688808 BFGS: 456 17:54:36 -639.382743 13.039128 BFGS: 457 17:54:36 -639.668503 11.304154 BFGS: 458 17:54:36 -639.916615 9.883776 BFGS: 459 17:54:37 -640.139613 8.600173 BFGS: 460 17:54:37 -640.339326 7.592326 BFGS: 461 17:54:37 -640.522997 6.642790 BFGS: 462 17:54:38 -640.693219 6.478140 BFGS: 463 17:54:38 -640.852858 6.495457 BFGS: 464 17:54:38 -641.003158 6.483572 BFGS: 465 17:54:39 -641.145300 6.440871 BFGS: 466 17:54:39 -641.279755 6.362999 BFGS: 467 17:54:40 -641.408044 6.231476 BFGS: 468 17:54:40 -641.529571 6.066294 BFGS: 469 17:54:40 -641.647342 5.835596 BFGS: 470 17:54:41 -641.760873 5.638722 BFGS: 471 17:54:41 -641.878850 5.317751 BFGS: 472 17:54:41 -642.008100 5.214486 BFGS: 473 17:54:42 -642.158576 4.848630 BFGS: 474 17:54:42 -642.328625 5.112148 BFGS: 475 17:54:42 -642.471150 5.252707 BFGS: 476 17:54:43 -642.590412 5.583236 BFGS: 477 17:54:43 -642.680473 5.556609 BFGS: 478 17:54:43 -642.775309 5.722442 BFGS: 479 17:54:44 -642.857894 5.571641 BFGS: 480 17:54:44 -642.953535 5.602485 BFGS: 481 17:54:45 -643.050645 5.254791 BFGS: 482 17:54:45 -643.135621 5.009859 BFGS: 483 17:54:46 -643.200727 5.085681 BFGS: 484 17:54:46 -643.232587 4.761745 BFGS: 485 17:54:46 -643.250092 4.916405 BFGS: 486 17:54:47 -643.269409 4.539513 BFGS: 487 17:54:47 -643.304303 4.487611 BFGS: 488 17:54:47 -643.346229 4.015794 BFGS: 489 17:54:48 -643.395014 3.791851 BFGS: 490 17:54:48 -643.438538 3.466513 BFGS: 491 17:54:48 -643.476077 3.738150 BFGS: 492 17:54:49 -643.510634 3.994455 BFGS: 493 17:54:49 -643.552096 4.649721 BFGS: 494 17:54:49 -643.604450 5.319757 BFGS: 495 17:54:50 -643.662301 5.872861 BFGS: 496 17:54:50 -643.720477 6.000790 BFGS: 497 17:54:50 -643.772809 5.714497 BFGS: 498 17:54:51 -643.815671 5.408744 BFGS: 499 17:54:51 -643.848509 5.257710 BFGS: 500 17:54:51 -643.882911 5.379957 BFGS: 501 17:54:51 -643.931269 5.682668 BFGS: 502 17:54:52 -643.998277 6.112080 BFGS: 503 17:54:52 -644.070990 6.470421 BFGS: 504 17:54:53 -644.148325 6.730706 BFGS: 505 17:54:53 -644.227422 6.910235 BFGS: 506 17:54:54 -644.305444 7.008955 BFGS: 507 17:54:54 -644.382438 7.039437 BFGS: 508 17:54:55 -644.459167 7.007070 BFGS: 509 17:54:55 -644.539525 6.903540 BFGS: 510 17:54:56 -644.627273 6.712834 BFGS: 511 17:54:56 -644.727036 6.416610 BFGS: 512 17:54:56 -644.840239 6.267012 BFGS: 513 17:54:57 -644.965736 6.554173 BFGS: 514 17:54:57 -645.098024 6.904213 BFGS: 515 17:54:58 -645.232801 7.309759 BFGS: 516 17:54:58 -645.367678 7.766824 BFGS: 517 17:54:59 -645.500561 8.240931 BFGS: 518 17:54:59 -645.631255 8.725232 BFGS: 519 17:54:59 -645.759227 9.185817 BFGS: 520 17:54:59 -645.883962 9.636100 BFGS: 521 17:55:00 -646.007199 10.035419 BFGS: 522 17:55:00 -646.125415 10.456364 BFGS: 523 17:55:00 -646.247308 10.715811 BFGS: 524 17:55:01 -646.351927 11.206073 BFGS: 525 17:55:01 -646.470745 11.341661 BFGS: 526 17:55:01 -646.575951 11.678266 BFGS: 527 17:55:02 -646.684500 11.897188 BFGS: 528 17:55:02 -646.791189 12.125897 BFGS: 529 17:55:02 -646.897953 12.294738 BFGS: 530 17:55:03 -647.004750 12.452584 BFGS: 531 17:55:03 -647.110480 12.564807 BFGS: 532 17:55:03 -647.217499 12.676133 BFGS: 533 17:55:04 -647.322432 12.724566 BFGS: 534 17:55:04 -647.430279 12.787123 BFGS: 535 17:55:05 -647.534959 12.787407 BFGS: 536 17:55:05 -647.643127 12.790923 BFGS: 537 17:55:05 -647.749792 12.751815 BFGS: 538 17:55:06 -647.860020 12.690839 BFGS: 539 17:55:06 -647.969742 12.613176 BFGS: 540 17:55:06 -648.079223 12.516763 BFGS: 541 17:55:07 -648.189342 12.415650 BFGS: 542 17:55:07 -648.299443 12.312362 BFGS: 543 17:55:07 -648.407948 12.246261 BFGS: 544 17:55:07 -648.515373 12.083832 BFGS: 545 17:55:07 -648.627913 11.977284 BFGS: 546 17:55:07 -648.739983 11.886906 BFGS: 547 17:55:07 -648.852420 12.163280 BFGS: 548 17:55:08 -648.963267 13.053948 BFGS: 549 17:55:08 -649.074522 13.935055 BFGS: 550 17:55:08 -649.180908 14.744845 BFGS: 551 17:55:08 -649.291355 15.536396 BFGS: 552 17:55:08 -649.387497 16.139921 BFGS: 553 17:55:08 -649.496317 16.752889 BFGS: 554 17:55:08 -649.585364 17.468635 BFGS: 555 17:55:08 -649.689569 18.322019 BFGS: 556 17:55:08 -649.796011 18.578429 BFGS: 557 17:55:08 -649.926293 18.634873 BFGS: 558 17:55:08 -650.067149 17.568691 BFGS: 559 17:55:08 -650.187642 16.659490 BFGS: 560 17:55:09 -650.308847 16.584166 BFGS: 561 17:55:09 -650.455957 16.432524 BFGS: 562 17:55:09 -650.596139 16.292356 BFGS: 563 17:55:09 -650.721275 15.822695 BFGS: 564 17:55:09 -650.815010 15.588639 BFGS: 565 17:55:09 -650.962427 15.089610 BFGS: 566 17:55:09 -651.100564 14.672820 BFGS: 567 17:55:09 -651.248021 14.035648 BFGS: 568 17:55:10 -651.430258 13.096502 BFGS: 569 17:55:10 -651.679238 11.230534 BFGS: 570 17:55:10 -651.914919 9.810925 BFGS: 571 17:55:10 -652.124467 8.634310 BFGS: 572 17:55:10 -652.278379 8.561274 BFGS: 573 17:55:10 -652.397645 8.189335 BFGS: 574 17:55:10 -652.502752 8.321365 BFGS: 575 17:55:10 -652.585060 8.000815 BFGS: 576 17:55:10 -652.658693 7.937854 BFGS: 577 17:55:10 -652.724690 7.574719 BFGS: 578 17:55:10 -652.792753 7.103774 BFGS: 579 17:55:10 -652.863820 6.627567 BFGS: 580 17:55:11 -652.939092 5.625048 BFGS: 581 17:55:11 -652.999875 4.859718 BFGS: 582 17:55:11 -653.043170 3.910983 BFGS: 583 17:55:11 -653.091149 4.085151 BFGS: 584 17:55:11 -653.143565 3.803979 BFGS: 585 17:55:11 -653.219769 3.998162 BFGS: 586 17:55:11 -653.284867 3.753292 BFGS: 587 17:55:11 -653.332652 3.509338 BFGS: 588 17:55:11 -653.372189 3.135616 BFGS: 589 17:55:11 -653.403026 2.898482 BFGS: 590 17:55:11 -653.428141 3.013775 BFGS: 591 17:55:12 -653.445876 3.087899 BFGS: 592 17:55:12 -653.467658 3.056296 BFGS: 593 17:55:12 -653.480242 2.891823 BFGS: 594 17:55:12 -653.490399 2.697740 BFGS: 595 17:55:12 -653.500960 2.567406 BFGS: 596 17:55:12 -653.512731 2.780861 BFGS: 597 17:55:12 -653.522332 2.926202 BFGS: 598 17:55:12 -653.529792 2.991637 BFGS: 599 17:55:12 -653.537241 2.948787 BFGS: 600 17:55:12 -653.546459 2.836814 BFGS: 601 17:55:12 -653.558464 2.607733 BFGS: 602 17:55:13 -653.572446 2.337289 BFGS: 603 17:55:13 -653.588746 2.034701 BFGS: 604 17:55:13 -653.604939 1.804967 BFGS: 605 17:55:13 -653.617589 1.742424 BFGS: 606 17:55:13 -653.624620 1.844521 BFGS: 607 17:55:13 -653.628250 1.988106 BFGS: 608 17:55:13 -653.631185 2.116445 BFGS: 609 17:55:13 -653.635025 2.241377 BFGS: 610 17:55:13 -653.640305 2.321415 BFGS: 611 17:55:14 -653.648069 2.306433 BFGS: 612 17:55:14 -653.659377 2.128956 BFGS: 613 17:55:14 -653.674277 1.752787 BFGS: 614 17:55:14 -653.689758 1.686920 BFGS: 615 17:55:15 -653.701852 1.521695 BFGS: 616 17:55:15 -653.710225 1.355005 BFGS: 617 17:55:15 -653.717529 1.171163 BFGS: 618 17:55:15 -653.724906 0.948084 BFGS: 619 17:55:15 -653.731569 0.841057 BFGS: 620 17:55:16 -653.736493 0.954968 BFGS: 621 17:55:16 -653.740472 0.986697 BFGS: 622 17:55:16 -653.744552 0.772344 BFGS: 623 17:55:17 -653.748541 0.755240 BFGS: 624 17:55:17 -653.751866 0.833030 BFGS: 625 17:55:18 -653.754179 0.859045 BFGS: 626 17:55:18 -653.756071 0.888872 BFGS: 627 17:55:18 -653.758047 0.831540 BFGS: 628 17:55:18 -653.760321 0.775427 BFGS: 629 17:55:19 -653.762661 0.674691 BFGS: 630 17:55:19 -653.765143 0.647073 BFGS: 631 17:55:19 -653.767971 0.673764 BFGS: 632 17:55:20 -653.771584 0.719776 BFGS: 633 17:55:20 -653.776291 0.735797 BFGS: 634 17:55:20 -653.781989 0.821343 BFGS: 635 17:55:21 -653.787088 0.797098 BFGS: 636 17:55:21 -653.789991 0.778852 BFGS: 637 17:55:22 -653.790976 0.599375 BFGS: 638 17:55:22 -653.791250 0.554964 BFGS: 639 17:55:22 -653.791387 0.467267 BFGS: 640 17:55:22 -653.791544 0.476834 BFGS: 641 17:55:23 -653.791810 0.480834 BFGS: 642 17:55:23 -653.792317 0.469333 BFGS: 643 17:55:23 -653.793220 0.412565 BFGS: 644 17:55:24 -653.794727 0.394162 BFGS: 645 17:55:24 -653.796679 0.381796 BFGS: 646 17:55:24 -653.798491 0.278289 BFGS: 647 17:55:25 -653.799627 0.244686 BFGS: 648 17:55:25 -653.800091 0.203293 BFGS: 649 17:55:25 -653.800254 0.178070 BFGS: 650 17:55:26 -653.800322 0.204722 BFGS: 651 17:55:26 -653.800381 0.220244 BFGS: 652 17:55:27 -653.800462 0.224700 BFGS: 653 17:55:27 -653.800603 0.214688 BFGS: 654 17:55:27 -653.800855 0.180598 BFGS: 655 17:55:28 -653.801255 0.121668 BFGS: 656 17:55:28 -653.801727 0.143596 BFGS: 657 17:55:28 -653.802056 0.111071 BFGS: 658 17:55:28 -653.802170 0.061133 BFGS: 659 17:55:29 -653.802189 0.047661 BFGS: 660 17:55:29 -653.802194 0.051404 BFGS: 661 17:55:29 -653.802198 0.055045 BFGS: 662 17:55:29 -653.802205 0.056179 BFGS: 663 17:55:30 -653.802215 0.054184 BFGS: 664 17:55:30 -653.802232 0.046816 BFGS: 665 17:55:31 -653.802259 0.034738 BFGS: 666 17:55:31 -653.802298 0.037059 BFGS: 667 17:55:31 -653.802334 0.027246 BFGS: 668 17:55:32 -653.802350 0.010468 BFGS: 669 17:55:32 -653.802353 0.002908 BFGS: 670 17:55:32 -653.802353 0.001010 BFGS: 671 17:55:32 -653.802353 0.001108 BFGS: 672 17:55:33 -653.802353 0.001140 BFGS: 673 17:55:33 -653.802353 0.001169 BFGS: 674 17:55:34 -653.802353 0.001197 BFGS: 675 17:55:34 -653.802353 0.001237 BFGS: 676 17:55:34 -653.802353 0.001267 BFGS: 677 17:55:35 -653.802353 0.001246 BFGS: 678 17:55:35 -653.802353 0.001181 BFGS: 679 17:55:35 -653.802354 0.000885 BFGS: 680 17:55:36 -653.802354 0.000352 BFGS: 681 17:55:36 -653.802354 0.000068 BFGS: 682 17:55:37 -653.802354 0.000007 BFGS: 683 17:55:37 -653.802354 0.000002 BFGS: 684 17:55:37 -653.802354 0.000001 BFGS: 685 17:55:38 -653.802354 0.000000 BFGS: 686 17:55:38 -653.802354 0.000000 BFGS: 687 17:55:38 -653.802354 0.000000 BFGS: 688 17:55:38 -653.802354 0.000000 BFGS: 689 17:55:38 -653.802354 0.000000 BFGS: 690 17:55:38 -653.802354 0.000000 Minimization converged after 690 steps. Maximum force component: 1.529086832606025e-08 eV/Angstrom Maximum stress component: 7.637896275300715e-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 = [[0.62194355 0.98398047 0.61004686] [0.37805645 0.01601953 0.38995314] [0.27247514 0.73235514 0.17529112] [0.72752486 0.26764486 0.82470888] [0.19147335 0.76616412 0.24755987] [0.80852665 0.23383588 0.75244013] [0.04898607 0.84212787 0.44128532] [0.95101393 0.15787213 0.55871468] [0.31263342 0.23970619 0.55531411] [0.68736658 0.76029381 0.44468589] [0.08492536 0.03253868 0.49512199] [0.91507464 0.96746132 0.50487801] [0.83063522 0.86720948 0.44026851] [0.16936478 0.13279052 0.55973149] [0.69971718 0.15621213 0.16704121] [0.30028282 0.84378787 0.83295879] [0.02241061 0.46485938 0.57108169] [0.97758939 0.53514062 0.42891831] [0.70292988 0.42320568 0.95396309] [0.29707012 0.57679432 0.04603691] [0.96034901 0.75511464 0.32684983] [0.03965099 0.24488536 0.67315017] [0.5045016 0.53675538 0.43250475] [0.4954984 0.46324462 0.56749525] [0.83319999 0.19027333 0.45259475] [0.16680001 0.80972667 0.54740525]] cellpar = Cell([[2.8738655268948805, 0.550704066667375, 0.3541059948322224], [0.26402498387026113, 2.9808544831009685, -0.679170598598084], [-0.8592913544419608, -1.5522379081052786, 8.378172606293814]]) forces = [[-6.33505136e-09 -9.37360421e-09 -5.66356490e-09] [ 6.33505136e-09 9.37360421e-09 5.66356490e-09] [-9.44278024e-10 -1.08521759e-09 -1.29340422e-09] [ 9.44278024e-10 1.08521759e-09 1.29340422e-09] [ 5.47547917e-10 -2.22855355e-09 -8.38178214e-10] [-5.47547917e-10 2.22855355e-09 8.38178214e-10] [ 4.47071082e-09 4.95108093e-09 3.80317361e-09] [-4.47071082e-09 -4.95108093e-09 -3.80317361e-09] [-4.70250754e-09 1.13435483e-09 -5.41762319e-09] [ 4.70250754e-09 -1.13435483e-09 5.41762319e-09] [ 7.27440269e-09 -1.09080329e-08 6.94371571e-09] [-7.27440269e-09 1.09080329e-08 -6.94371571e-09] [-6.46344925e-09 1.15052283e-09 1.13078688e-09] [ 6.46344925e-09 -1.15052283e-09 -1.13078688e-09] [-2.04866759e-09 4.74089755e-09 5.55509715e-10] [ 2.04866759e-09 -4.74089755e-09 -5.55509715e-10] [ 1.39129394e-09 7.24090425e-09 7.50962753e-10] [-1.39129394e-09 -7.24090425e-09 -7.50962753e-10] [ 1.59386019e-10 3.12456669e-10 -3.30369669e-09] [-1.59386019e-10 -3.12456669e-10 3.30369669e-09] [-8.87555522e-09 -1.53659930e-11 -3.78964126e-09] [ 8.87555522e-09 1.53659930e-11 3.78964126e-09] [-1.58637762e-09 2.27489904e-09 -1.54436039e-09] [ 1.58637762e-09 -2.27489904e-09 1.54436039e-09] [-8.14268086e-09 -1.52908683e-08 -9.03526465e-10] [ 8.14268086e-09 1.52908683e-08 9.03526465e-10]] stress = [-7.86493696e-11 7.63789628e-10 -9.45835971e-12 -2.74690182e-10 -4.05780142e-10 -3.27950854e-10] energy per atom = -25.146244368251136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0