element(s): ['Cl', 'H', 'Na', 'O'] AFLOW prototype label: AB4CD6_aP24_2_i_4i_i_6i 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2969', '1.2199336', '1.1371945', '115.6342', '68.9963', '95.449', '0.22261447', '0.78104105', '0.64483374', '0.43444075', '0.84487645', '0.17266864', '0.43809126', '0.76843994', '0.93219651', '0.27086429', '0.34728196', '0.62687146', '0.14581053', '0.19237966', '0.70173084', '0.20274805', '0.48309307', '0.11300261', '0.28146524', '0.58779471', '0.46047947', '0.42197357', '0.84608412', '0.71308334', '0.032339451', '0.77340313', '0.83047049', '0.16250919', '0.91473356', '0.57327303', '0.44798389', '0.72553482', '0.039921272', '0.15630043', '0.33300458', '0.75316172'] 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', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.22261447 0.78104105 0.64483374] [0.43444075 0.84487645 0.17266864] [0.43809126 0.76843994 0.93219651] [0.27086429 0.34728196 0.62687146] [0.14581053 0.19237966 0.70173084] [0.20274805 0.48309307 0.11300261] [0.28146524 0.58779471 0.46047947] [0.42197357 0.84608412 0.71308334] [0.03233945 0.77340313 0.83047049] [0.16250919 0.91473356 0.57327303] [0.44798389 0.72553482 0.03992127] [0.15630043 0.33300458 0.75316172]] spacegroup = 2 cell = [[6.2969, 0, 0], [-0.72946138255646, 7.6470868526099, 0], [2.5666329180161, -2.8671634765661, 6.0389424324795]] ========================================= Step Time Energy fmax BFGS: 0 10:56:34 -56.678523 127.3584 BFGS: 1 10:56:34 -89.415964 66.4329 BFGS: 2 10:56:34 -91.331624 106.0088 BFGS: 3 10:56:34 -98.272997 78.4558 BFGS: 4 10:56:34 -111.737606 41.1626 BFGS: 5 10:56:34 -113.497306 54.4620 BFGS: 6 10:56:35 -116.744835 16.6288 BFGS: 7 10:56:35 -121.559447 8.7187 BFGS: 8 10:56:35 -118.553325 43.5840 BFGS: 9 10:56:35 -123.163134 8.6449 BFGS: 10 10:56:35 -121.121075 26.1110 BFGS: 11 10:56:35 -123.055699 9.7347 BFGS: 12 10:56:36 -119.804756 48.4268 BFGS: 13 10:56:36 -122.955245 31.2519 BFGS: 14 10:56:36 -123.316896 13.9518 BFGS: 15 10:56:36 -124.550390 6.7910 BFGS: 16 10:56:36 -125.218600 3.4166 BFGS: 17 10:56:37 -125.730001 3.5001 BFGS: 18 10:56:37 -126.268680 5.6112 BFGS: 19 10:56:37 -126.984610 5.8149 BFGS: 20 10:56:37 -127.868907 5.1454 BFGS: 21 10:56:37 -128.844959 4.1848 BFGS: 22 10:56:38 -129.928214 4.2359 BFGS: 23 10:56:38 -131.135187 4.4985 BFGS: 24 10:56:38 -132.376467 5.6640 BFGS: 25 10:56:39 -133.774595 7.3901 BFGS: 26 10:56:39 -135.469063 9.6467 BFGS: 27 10:56:40 -137.549151 12.0890 BFGS: 28 10:56:40 -139.896537 12.6940 BFGS: 29 10:56:40 -141.760043 5.2218 BFGS: 30 10:56:41 -142.774236 8.4663 BFGS: 31 10:56:41 -143.655522 9.3129 BFGS: 32 10:56:41 -144.485675 10.5430 BFGS: 33 10:56:42 -145.320808 10.7000 BFGS: 34 10:56:42 -146.118080 11.1305 BFGS: 35 10:56:42 -146.909447 11.5742 BFGS: 36 10:56:42 -147.698210 11.7379 BFGS: 37 10:56:43 -148.486979 12.1615 BFGS: 38 10:56:43 -149.280940 12.5108 BFGS: 39 10:56:44 -150.062305 12.7458 BFGS: 40 10:56:44 -150.790287 13.1565 BFGS: 41 10:56:44 -151.484788 13.1772 BFGS: 42 10:56:45 -152.168675 13.3693 BFGS: 43 10:56:45 -152.855627 13.4728 BFGS: 44 10:56:45 -153.548360 13.6604 BFGS: 45 10:56:45 -154.297397 13.3455 BFGS: 46 10:56:45 -155.138999 14.0538 BFGS: 47 10:56:46 -156.180074 9.8684 BFGS: 48 10:56:46 -157.224716 8.0001 BFGS: 49 10:56:47 -158.143861 9.0439 BFGS: 50 10:56:47 -159.903771 7.5469 BFGS: 51 10:56:47 -161.612665 7.2757 BFGS: 52 10:56:48 -163.354117 10.9342 BFGS: 53 10:56:48 -164.829826 16.2490 BFGS: 54 10:56:49 -166.709726 14.1681 BFGS: 55 10:56:49 -168.676423 11.1989 BFGS: 56 10:56:49 -170.337225 10.1609 BFGS: 57 10:56:50 -172.109412 8.6105 BFGS: 58 10:56:50 -173.910516 9.4450 BFGS: 59 10:56:51 -175.494348 10.9251 BFGS: 60 10:56:51 -177.017717 11.5155 BFGS: 61 10:56:52 -178.611147 11.5884 BFGS: 62 10:56:52 -180.626622 9.3655 BFGS: 63 10:56:53 -182.164726 9.9619 BFGS: 64 10:56:53 -183.681615 10.5669 BFGS: 65 10:56:53 -186.394785 11.9358 BFGS: 66 10:56:54 -188.460519 13.0620 BFGS: 67 10:56:55 -190.384090 12.5273 BFGS: 68 10:56:55 -192.033771 10.7246 BFGS: 69 10:56:56 -193.595110 9.6090 BFGS: 70 10:56:56 -195.097926 8.4622 BFGS: 71 10:56:57 -196.591237 8.4295 BFGS: 72 10:56:57 -198.077410 9.7079 BFGS: 73 10:56:57 -199.566124 11.0357 BFGS: 74 10:56:58 -201.056916 12.4249 BFGS: 75 10:56:59 -202.549784 13.8428 BFGS: 76 10:56:59 -204.044528 15.2826 BFGS: 77 10:57:00 -205.541346 16.7161 BFGS: 78 10:57:00 -207.039947 18.1323 BFGS: 79 10:57:01 -208.538691 19.4927 BFGS: 80 10:57:01 -210.037812 20.7874 BFGS: 81 10:57:02 -211.534916 21.9834 BFGS: 82 10:57:02 -213.030335 23.0646 BFGS: 83 10:57:02 -214.523471 23.9764 BFGS: 84 10:57:03 -216.013186 24.7140 BFGS: 85 10:57:04 -217.497125 25.2279 BFGS: 86 10:57:05 -218.976178 25.5713 BFGS: 87 10:57:05 -220.449463 25.6683 BFGS: 88 10:57:06 -221.915659 25.6605 BFGS: 89 10:57:06 -223.370431 25.3255 BFGS: 90 10:57:07 -224.810155 25.1008 BFGS: 91 10:57:08 -226.231154 24.2898 BFGS: 92 10:57:08 -227.615903 24.7370 BFGS: 93 10:57:08 -228.927922 25.1054 BFGS: 94 10:57:09 -230.212628 25.0582 BFGS: 95 10:57:09 -231.424875 24.8174 BFGS: 96 10:57:10 -232.607757 24.2733 BFGS: 97 10:57:10 -233.754666 23.6198 BFGS: 98 10:57:11 -234.892300 22.9326 BFGS: 99 10:57:11 -236.025844 22.2037 BFGS: 100 10:57:12 -237.163437 21.5239 BFGS: 101 10:57:12 -238.307463 20.8191 BFGS: 102 10:57:12 -239.455466 20.1311 BFGS: 103 10:57:13 -240.605169 19.4029 BFGS: 104 10:57:13 -241.752807 18.6549 BFGS: 105 10:57:14 -242.897631 18.2606 BFGS: 106 10:57:14 -244.037557 18.2629 BFGS: 107 10:57:15 -245.173291 18.2851 BFGS: 108 10:57:15 -246.304246 18.2955 BFGS: 109 10:57:15 -247.430721 18.3328 BFGS: 110 10:57:16 -248.552681 18.3633 BFGS: 111 10:57:16 -249.671198 18.4192 BFGS: 112 10:57:17 -250.783868 18.4779 BFGS: 113 10:57:17 -251.891378 18.5508 BFGS: 114 10:57:17 -252.988451 18.6362 BFGS: 115 10:57:18 -254.076963 19.4908 BFGS: 116 10:57:18 -255.148671 20.4204 BFGS: 117 10:57:19 -256.205124 21.7396 BFGS: 118 10:57:19 -257.244284 22.6377 BFGS: 119 10:57:20 -258.273480 23.7346 BFGS: 120 10:57:20 -259.299593 24.6092 BFGS: 121 10:57:20 -260.326204 25.4906 BFGS: 122 10:57:21 -261.351112 26.3808 BFGS: 123 10:57:22 -262.375462 27.1798 BFGS: 124 10:57:22 -263.393733 28.0043 BFGS: 125 10:57:23 -264.412652 28.7823 BFGS: 126 10:57:24 -265.425074 29.5764 BFGS: 127 10:57:24 -266.445212 30.3199 BFGS: 128 10:57:25 -267.466406 31.0438 BFGS: 129 10:57:25 -268.494702 31.6548 BFGS: 130 10:57:26 -269.538611 32.2779 BFGS: 131 10:57:26 -270.609698 32.6943 BFGS: 132 10:57:27 -271.722876 33.2362 BFGS: 133 10:57:27 -272.898213 33.3220 BFGS: 134 10:57:27 -274.175631 33.9999 BFGS: 135 10:57:28 -275.581295 32.6341 BFGS: 136 10:57:28 -276.900934 35.4396 BFGS: 137 10:57:29 -278.621983 36.4415 BFGS: 138 10:57:29 -280.704094 34.9499 BFGS: 139 10:57:29 -283.210022 36.3932 BFGS: 140 10:57:30 -286.775583 31.3125 BFGS: 141 10:57:30 -289.196897 22.8193 BFGS: 142 10:57:30 -293.602738 21.5219 BFGS: 143 10:57:31 -297.952063 25.3253 BFGS: 144 10:57:31 -300.720627 27.5733 BFGS: 145 10:57:31 -302.868476 28.4544 BFGS: 146 10:57:32 -304.911752 28.2110 BFGS: 147 10:57:32 -306.962282 28.0474 BFGS: 148 10:57:33 -309.070130 27.4890 BFGS: 149 10:57:33 -311.196507 27.1265 BFGS: 150 10:57:33 -313.301012 26.7082 BFGS: 151 10:57:34 -315.369593 27.3644 BFGS: 152 10:57:34 -317.356841 28.6673 BFGS: 153 10:57:34 -319.289513 30.2660 BFGS: 154 10:57:35 -321.168405 30.9683 BFGS: 155 10:57:35 -323.004803 31.5523 BFGS: 156 10:57:36 -324.783371 31.0269 BFGS: 157 10:57:36 -326.899620 30.5776 BFGS: 158 10:57:36 -328.885209 29.8943 BFGS: 159 10:57:37 -330.860298 28.2601 BFGS: 160 10:57:37 -332.928265 29.1774 BFGS: 161 10:57:38 -334.978650 28.1741 BFGS: 162 10:57:38 -336.974675 29.7017 BFGS: 163 10:57:38 -338.898989 28.7559 BFGS: 164 10:57:38 -340.674734 28.6699 BFGS: 165 10:57:39 -342.322733 28.8182 BFGS: 166 10:57:39 -343.787215 28.4845 BFGS: 167 10:57:39 -345.477801 28.0525 BFGS: 168 10:57:39 -347.053820 27.6052 BFGS: 169 10:57:39 -350.013563 27.0082 BFGS: 170 10:57:40 -353.442775 27.0190 BFGS: 171 10:57:40 -356.777358 26.8562 BFGS: 172 10:57:41 -359.414752 27.0561 BFGS: 173 10:57:41 -361.596551 25.8030 BFGS: 174 10:57:42 -363.759474 25.1356 BFGS: 175 10:57:42 -366.013607 24.6726 BFGS: 176 10:57:42 -368.157062 24.1008 BFGS: 177 10:57:43 -370.387933 23.5468 BFGS: 178 10:57:43 -372.473555 23.0543 BFGS: 179 10:57:44 -374.659322 22.5948 BFGS: 180 10:57:44 -376.839866 22.8240 BFGS: 181 10:57:45 -379.076160 23.1046 BFGS: 182 10:57:45 -381.360962 22.9032 BFGS: 183 10:57:45 -383.696932 22.5883 BFGS: 184 10:57:46 -386.078065 21.9288 BFGS: 185 10:57:46 -388.491045 21.1740 BFGS: 186 10:57:46 -390.912282 21.4175 BFGS: 187 10:57:46 -393.339169 22.9401 BFGS: 188 10:57:47 -395.758464 24.5285 BFGS: 189 10:57:47 -398.202447 26.0121 BFGS: 190 10:57:48 -400.656874 27.5165 BFGS: 191 10:57:48 -403.188916 28.8748 BFGS: 192 10:57:49 -405.737976 30.1925 BFGS: 193 10:57:49 -408.351200 31.1867 BFGS: 194 10:57:50 -410.731540 31.7906 BFGS: 195 10:57:50 -412.792385 31.7097 BFGS: 196 10:57:51 -414.384172 31.5597 BFGS: 197 10:57:51 -415.870523 31.6453 BFGS: 198 10:57:51 -417.192076 31.7343 BFGS: 199 10:57:52 -418.551489 31.7395 BFGS: 200 10:57:52 -419.851378 31.6965 BFGS: 201 10:57:52 -421.178259 31.4083 BFGS: 202 10:57:53 -422.484115 31.2812 BFGS: 203 10:57:53 -423.801222 30.6207 BFGS: 204 10:57:53 -425.086057 30.5054 BFGS: 205 10:57:53 -426.361766 29.6132 BFGS: 206 10:57:53 -427.594085 29.2229 BFGS: 207 10:57:54 -428.805809 28.3644 BFGS: 208 10:57:54 -429.983360 27.6531 BFGS: 209 10:57:54 -431.149035 26.6747 BFGS: 210 10:57:54 -432.298744 25.6498 BFGS: 211 10:57:55 -433.452600 24.4095 BFGS: 212 10:57:55 -434.617414 23.0229 BFGS: 213 10:57:55 -435.807302 21.4378 BFGS: 214 10:57:56 -437.044470 20.7958 BFGS: 215 10:57:56 -438.341528 20.4934 BFGS: 216 10:57:57 -439.758733 20.0489 BFGS: 217 10:57:57 -441.206169 18.9942 BFGS: 218 10:57:57 -442.619130 18.0407 BFGS: 219 10:57:57 -443.964578 17.4880 BFGS: 220 10:57:57 -445.361204 14.9131 BFGS: 221 10:57:58 -446.624958 12.8572 BFGS: 222 10:57:58 -448.015750 12.2029 BFGS: 223 10:57:59 -449.071378 12.6134 BFGS: 224 10:57:59 -450.333444 12.6626 BFGS: 225 10:57:59 -451.591983 12.5765 BFGS: 226 10:57:59 -453.055300 12.4742 BFGS: 227 10:57:59 -454.507794 12.3898 BFGS: 228 10:58:00 -456.294678 13.3325 BFGS: 229 10:58:00 -458.148805 15.3651 BFGS: 230 10:58:00 -459.930291 17.4907 BFGS: 231 10:58:01 -461.257103 19.0218 BFGS: 232 10:58:01 -464.129441 21.0933 BFGS: 233 10:58:01 -467.003468 23.3672 BFGS: 234 10:58:01 -469.784338 25.4090 BFGS: 235 10:58:02 -472.547553 26.7899 BFGS: 236 10:58:02 -475.346420 27.0517 BFGS: 237 10:58:02 -478.151959 25.4771 BFGS: 238 10:58:03 -480.901838 27.0303 BFGS: 239 10:58:03 -483.568941 30.1861 BFGS: 240 10:58:03 -485.818964 32.0227 BFGS: 241 10:58:04 -487.628046 32.1361 BFGS: 242 10:58:04 -489.381643 31.9419 BFGS: 243 10:58:04 -491.201190 31.0417 BFGS: 244 10:58:04 -493.014787 30.4495 BFGS: 245 10:58:05 -494.642972 29.1078 BFGS: 246 10:58:05 -496.331552 28.3528 BFGS: 247 10:58:05 -497.782100 26.9097 BFGS: 248 10:58:06 -499.340818 25.8453 BFGS: 249 10:58:06 -500.689612 24.4236 BFGS: 250 10:58:06 -502.075126 22.8789 BFGS: 251 10:58:07 -503.312307 21.0700 BFGS: 252 10:58:07 -504.515914 18.7323 BFGS: 253 10:58:07 -505.613808 15.9326 BFGS: 254 10:58:08 -506.628357 13.6349 BFGS: 255 10:58:08 -507.546801 12.1824 BFGS: 256 10:58:08 -508.364964 11.6280 BFGS: 257 10:58:09 -509.116722 10.6718 BFGS: 258 10:58:09 -509.802761 9.8989 BFGS: 259 10:58:09 -510.457208 9.0483 BFGS: 260 10:58:10 -511.078457 9.1691 BFGS: 261 10:58:10 -511.685708 9.6935 BFGS: 262 10:58:10 -512.273753 10.1871 BFGS: 263 10:58:11 -512.853559 10.6889 BFGS: 264 10:58:11 -513.420322 11.7081 BFGS: 265 10:58:11 -513.980131 13.1481 BFGS: 266 10:58:12 -514.526781 14.5605 BFGS: 267 10:58:12 -515.075818 15.8253 BFGS: 268 10:58:12 -515.627468 16.9231 BFGS: 269 10:58:12 -516.203156 17.7597 BFGS: 270 10:58:13 -516.800632 18.3384 BFGS: 271 10:58:13 -517.442319 18.6186 BFGS: 272 10:58:14 -518.116411 18.6775 BFGS: 273 10:58:14 -518.853268 18.5526 BFGS: 274 10:58:14 -519.628307 18.3899 BFGS: 275 10:58:15 -520.442003 18.3081 BFGS: 276 10:58:15 -521.192265 18.7150 BFGS: 277 10:58:15 -521.963861 18.8104 BFGS: 278 10:58:16 -522.707934 19.3019 BFGS: 279 10:58:16 -523.493410 19.1574 BFGS: 280 10:58:17 -524.274661 19.3958 BFGS: 281 10:58:17 -525.093626 19.5277 BFGS: 282 10:58:17 -525.930155 19.8301 BFGS: 283 10:58:17 -526.789349 20.0999 BFGS: 284 10:58:18 -527.667128 20.4008 BFGS: 285 10:58:18 -528.550750 20.6075 BFGS: 286 10:58:18 -529.440369 21.2471 BFGS: 287 10:58:19 -530.326831 22.5194 BFGS: 288 10:58:19 -531.205054 23.2815 BFGS: 289 10:58:19 -532.070747 24.3854 BFGS: 290 10:58:20 -532.925714 25.0502 BFGS: 291 10:58:20 -533.779427 25.9401 BFGS: 292 10:58:20 -534.624568 26.5395 BFGS: 293 10:58:20 -535.480884 27.1893 BFGS: 294 10:58:20 -536.337817 27.7946 BFGS: 295 10:58:21 -537.209347 28.2134 BFGS: 296 10:58:21 -538.092696 28.7923 BFGS: 297 10:58:21 -538.987445 28.9973 BFGS: 298 10:58:22 -539.913010 29.4817 BFGS: 299 10:58:22 -540.847480 29.4216 BFGS: 300 10:58:22 -541.844984 29.7284 BFGS: 301 10:58:22 -542.839314 29.2369 BFGS: 302 10:58:23 -543.988895 29.0378 BFGS: 303 10:58:23 -545.054829 28.1437 BFGS: 304 10:58:23 -546.375345 26.6428 BFGS: 305 10:58:24 -547.541451 25.7987 BFGS: 306 10:58:24 -548.896653 23.1520 BFGS: 307 10:58:24 -550.178728 22.1973 BFGS: 308 10:58:25 -551.502603 19.3340 BFGS: 309 10:58:25 -552.793351 17.9353 BFGS: 310 10:58:25 -554.010217 15.6907 BFGS: 311 10:58:26 -555.220382 15.5267 BFGS: 312 10:58:26 -556.254648 15.1162 BFGS: 313 10:58:26 -557.254480 14.7560 BFGS: 314 10:58:27 -558.079599 14.2022 BFGS: 315 10:58:27 -558.885452 13.8518 BFGS: 316 10:58:27 -559.561976 13.0804 BFGS: 317 10:58:27 -560.212760 12.6964 BFGS: 318 10:58:28 -560.812794 12.1537 BFGS: 319 10:58:28 -561.397558 11.7744 BFGS: 320 10:58:28 -561.969382 11.4456 BFGS: 321 10:58:28 -562.538829 11.0195 BFGS: 322 10:58:29 -563.101677 10.8483 BFGS: 323 10:58:29 -563.663065 10.4328 BFGS: 324 10:58:29 -564.210608 10.4251 BFGS: 325 10:58:30 -564.751158 10.0840 BFGS: 326 10:58:30 -565.273665 10.2164 BFGS: 327 10:58:30 -565.791331 10.0045 BFGS: 328 10:58:30 -566.297326 10.2156 BFGS: 329 10:58:31 -566.802839 10.1764 BFGS: 330 10:58:31 -567.302687 10.4996 BFGS: 331 10:58:31 -567.799769 10.6887 BFGS: 332 10:58:31 -568.289155 11.1917 BFGS: 333 10:58:32 -568.770104 11.6305 BFGS: 334 10:58:32 -569.237734 12.3398 BFGS: 335 10:58:32 -569.689671 13.0020 BFGS: 336 10:58:32 -570.081205 13.8197 BFGS: 337 10:58:32 -570.419036 14.4894 BFGS: 338 10:58:32 -570.705879 15.2465 BFGS: 339 10:58:33 -570.955101 15.7864 BFGS: 340 10:58:33 -571.181914 16.3302 BFGS: 341 10:58:34 -571.414097 16.5347 BFGS: 342 10:58:34 -571.677381 16.6981 BFGS: 343 10:58:34 -571.981700 16.4136 BFGS: 344 10:58:34 -572.313028 16.2655 BFGS: 345 10:58:34 -572.685838 15.5846 BFGS: 346 10:58:35 -573.066675 14.9815 BFGS: 347 10:58:35 -573.412089 14.4397 BFGS: 348 10:58:35 -573.768908 13.7045 BFGS: 349 10:58:36 -574.140537 12.9136 BFGS: 350 10:58:36 -574.526856 11.9381 BFGS: 351 10:58:36 -574.924015 10.8757 BFGS: 352 10:58:36 -575.330966 9.6146 BFGS: 353 10:58:36 -575.717636 9.4559 BFGS: 354 10:58:36 -576.067824 9.3373 BFGS: 355 10:58:37 -576.383338 9.0895 BFGS: 356 10:58:37 -576.668124 8.8305 BFGS: 357 10:58:37 -576.920728 8.4359 BFGS: 358 10:58:38 -577.142639 8.0336 BFGS: 359 10:58:38 -577.334787 7.4957 BFGS: 360 10:58:38 -577.497630 6.8910 BFGS: 361 10:58:39 -577.632079 6.0591 BFGS: 362 10:58:39 -577.723926 5.1900 BFGS: 363 10:58:39 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10:59:07 -595.575808 11.1375 BFGS: 495 10:59:07 -595.908858 11.7706 BFGS: 496 10:59:07 -596.217507 12.1294 BFGS: 497 10:59:07 -596.535002 12.5062 BFGS: 498 10:59:07 -596.842205 12.6773 BFGS: 499 10:59:08 -597.134588 12.8845 BFGS: 500 10:59:08 -597.422044 12.8995 BFGS: 501 10:59:08 -597.673495 13.0171 BFGS: 502 10:59:08 -597.927897 12.9008 BFGS: 503 10:59:08 -598.144056 12.9322 BFGS: 504 10:59:09 -598.372382 12.7338 BFGS: 505 10:59:09 -598.575158 12.6085 BFGS: 506 10:59:09 -598.792171 12.3762 BFGS: 507 10:59:09 -598.999561 12.0808 BFGS: 508 10:59:10 -599.221667 11.8413 BFGS: 509 10:59:10 -599.436524 11.4261 BFGS: 510 10:59:10 -599.666244 11.1816 BFGS: 511 10:59:11 -599.891607 11.1947 BFGS: 512 10:59:11 -600.127120 11.5647 BFGS: 513 10:59:11 -600.368524 11.7752 BFGS: 514 10:59:12 -600.612410 11.9420 BFGS: 515 10:59:12 -600.864675 12.0858 BFGS: 516 10:59:12 -601.112829 12.1088 BFGS: 517 10:59:12 -601.368114 12.1563 BFGS: 518 10:59:13 -601.614923 12.0689 BFGS: 519 10:59:13 -601.865284 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1.7607 BFGS: 546 10:59:18 -605.444075 1.6183 BFGS: 547 10:59:18 -605.455118 1.3235 BFGS: 548 10:59:19 -605.466299 1.1953 BFGS: 549 10:59:19 -605.479285 1.3716 BFGS: 550 10:59:19 -605.488964 1.4932 BFGS: 551 10:59:19 -605.502415 1.6714 BFGS: 552 10:59:19 -605.517902 1.6385 BFGS: 553 10:59:20 -605.532521 1.8322 BFGS: 554 10:59:20 -605.541717 1.6943 BFGS: 555 10:59:20 -605.549394 1.8033 BFGS: 556 10:59:20 -605.558949 1.7431 BFGS: 557 10:59:20 -605.573223 1.7777 BFGS: 558 10:59:20 -605.587170 1.9772 BFGS: 559 10:59:21 -605.601634 2.1435 BFGS: 560 10:59:21 -605.616744 2.2807 BFGS: 561 10:59:21 -605.632805 2.3935 BFGS: 562 10:59:21 -605.648527 2.4827 BFGS: 563 10:59:21 -605.665489 2.5588 BFGS: 564 10:59:21 -605.682357 2.6213 BFGS: 565 10:59:21 -605.700641 2.6788 BFGS: 566 10:59:21 -605.717877 2.7383 BFGS: 567 10:59:21 -605.737691 2.8960 BFGS: 568 10:59:22 -605.757220 3.1031 BFGS: 569 10:59:22 -605.778449 3.3066 BFGS: 570 10:59:22 -605.800867 3.5306 BFGS: 571 10:59:22 -605.824300 3.7606 BFGS: 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10:59:26 -608.987593 10.6488 BFGS: 599 10:59:26 -609.202062 10.4610 BFGS: 600 10:59:26 -609.417744 10.0554 BFGS: 601 10:59:26 -609.643001 9.6802 BFGS: 602 10:59:26 -609.861723 9.0642 BFGS: 603 10:59:26 -610.092542 8.4898 BFGS: 604 10:59:26 -610.307030 7.7261 BFGS: 605 10:59:26 -610.525165 6.9569 BFGS: 606 10:59:27 -610.734611 6.0393 BFGS: 607 10:59:27 -610.927166 5.1543 BFGS: 608 10:59:27 -611.116155 4.6441 BFGS: 609 10:59:27 -611.271791 4.5450 BFGS: 610 10:59:28 -611.418985 4.3891 BFGS: 611 10:59:28 -611.537414 4.1380 BFGS: 612 10:59:28 -611.648904 3.8437 BFGS: 613 10:59:28 -611.738198 3.5710 BFGS: 614 10:59:29 -611.820827 3.5248 BFGS: 615 10:59:29 -611.893504 3.2708 BFGS: 616 10:59:29 -611.957117 3.2105 BFGS: 617 10:59:29 -612.018614 3.7346 BFGS: 618 10:59:30 -612.071613 3.4707 BFGS: 619 10:59:30 -612.122455 3.4949 BFGS: 620 10:59:30 -612.168138 3.2718 BFGS: 621 10:59:30 -612.205114 3.3133 BFGS: 622 10:59:31 -612.243574 3.4109 BFGS: 623 10:59:31 -612.271149 3.1034 BFGS: 624 10:59:31 -612.307879 2.3112 BFGS: 625 10:59:31 -612.327453 2.0457 BFGS: 626 10:59:31 -612.342794 1.7579 BFGS: 627 10:59:31 -612.356728 1.6258 BFGS: 628 10:59:32 -612.368544 1.6576 BFGS: 629 10:59:32 -612.374096 1.5687 BFGS: 630 10:59:32 -612.379020 1.5195 BFGS: 631 10:59:32 -612.383875 1.3538 BFGS: 632 10:59:32 -612.388710 1.2746 BFGS: 633 10:59:33 -612.393310 1.2557 BFGS: 634 10:59:33 -612.397775 1.3344 BFGS: 635 10:59:33 -612.403180 1.2909 BFGS: 636 10:59:33 -612.410287 1.3793 BFGS: 637 10:59:34 -612.420861 1.6105 BFGS: 638 10:59:34 -612.434375 1.3728 BFGS: 639 10:59:34 -612.451890 1.7161 BFGS: 640 10:59:34 -612.471986 2.0314 BFGS: 641 10:59:34 -612.490744 2.0726 BFGS: 642 10:59:34 -612.508747 1.9041 BFGS: 643 10:59:34 -612.525099 1.6390 BFGS: 644 10:59:34 -612.540177 1.3024 BFGS: 645 10:59:35 -612.553411 0.9567 BFGS: 646 10:59:35 -612.564921 0.7459 BFGS: 647 10:59:35 -612.574272 0.7088 BFGS: 648 10:59:35 -612.580974 0.6090 BFGS: 649 10:59:36 -612.585053 0.4321 BFGS: 650 10:59:36 -612.586697 0.3819 BFGS: 651 10:59:36 -612.588548 0.2687 BFGS: 652 10:59:36 -612.589802 0.3158 BFGS: 653 10:59:36 -612.591140 0.3168 BFGS: 654 10:59:37 -612.592318 0.2881 BFGS: 655 10:59:37 -612.593340 0.1984 BFGS: 656 10:59:37 -612.593899 0.1639 BFGS: 657 10:59:37 -612.594152 0.1122 BFGS: 658 10:59:37 -612.594272 0.0805 BFGS: 659 10:59:38 -612.594339 0.0456 BFGS: 660 10:59:38 -612.594377 0.0421 BFGS: 661 10:59:38 -612.594397 0.0311 BFGS: 662 10:59:38 -612.594414 0.0201 BFGS: 663 10:59:38 -612.594426 0.0223 BFGS: 664 10:59:39 -612.594434 0.0196 BFGS: 665 10:59:39 -612.594438 0.0118 BFGS: 666 10:59:39 -612.594439 0.0054 BFGS: 667 10:59:39 -612.594440 0.0053 BFGS: 668 10:59:40 -612.594440 0.0046 BFGS: 669 10:59:40 -612.594440 0.0025 BFGS: 670 10:59:40 -612.594441 0.0014 BFGS: 671 10:59:40 -612.594441 0.0010 BFGS: 672 10:59:40 -612.594441 0.0007 BFGS: 673 10:59:41 -612.594441 0.0004 BFGS: 674 10:59:41 -612.594441 0.0004 BFGS: 675 10:59:41 -612.594441 0.0004 BFGS: 676 10:59:41 -612.594441 0.0002 BFGS: 677 10:59:42 -612.594441 0.0001 BFGS: 678 10:59:42 -612.594441 0.0001 BFGS: 679 10:59:42 -612.594441 0.0000 BFGS: 680 10:59:42 -612.594441 0.0000 BFGS: 681 10:59:42 -612.594441 0.0000 BFGS: 682 10:59:43 -612.594441 0.0000 BFGS: 683 10:59:43 -612.594441 0.0000 BFGS: 684 10:59:43 -612.594441 0.0000 BFGS: 685 10:59:43 -612.594441 0.0000 BFGS: 686 10:59:44 -612.594441 0.0000 BFGS: 687 10:59:44 -612.594441 0.0000 BFGS: 688 10:59:44 -612.594441 0.0000 BFGS: 689 10:59:44 -612.594441 0.0000 BFGS: 690 10:59:45 -612.594441 0.0000 BFGS: 691 10:59:45 -612.594441 0.0000 Minimization converged after 691 steps. Maximum force component: 1.32471067362111e-08 eV/Angstrom Maximum stress component: 7.421858064782391e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.27582116 0.80243129 0.01082686] [0.72417884 0.19756871 0.98917314] [0.49741339 0.81464994 0.10633052] [0.50258661 0.18535006 0.89366948] [0.40184694 0.28912305 0.92403823] [0.59815306 0.71087695 0.07596177] [0.51528298 0.20530081 0.79436773] [0.48471702 0.79469919 0.20563227] [0.90389061 0.14777822 0.07206931] [0.09610939 0.85222178 0.92793069] [0.8374955 0.64144551 0.45338426] [0.1625045 0.35855449 0.54661574] [0.55047981 0.61076364 0.20482753] [0.44952019 0.38923636 0.79517247] [0.35866384 0.56711836 0.08903665] [0.64133616 0.43288164 0.91096335] [0.02190634 0.07721464 0.12236668] [0.97809366 0.92278536 0.87763332] [0.31082061 0.01007296 0.83685464] [0.68917939 0.98992704 0.16314536] [0.66403309 0.72682047 0.90064197] [0.33596691 0.27317953 0.09935803] [0.14073897 0.28267601 0.97926172] [0.85926103 0.71732399 0.02073828]] cellpar = Cell([[4.48825054848128, -0.4269420768658077, 0.7510265612425139], [-1.315878449426273, 3.718992655704928, -1.701944528037388], [2.4424800815823517, -0.6972053379246608, 5.3756247354011135]]) forces = [[-9.39546460e-09 -4.14342230e-09 2.06907414e-10] [ 9.39546460e-09 4.14342230e-09 -2.06907414e-10] [ 4.38157338e-09 6.49237597e-10 2.84841990e-09] [-4.38157338e-09 -6.49237597e-10 -2.84841990e-09] [-1.20899177e-09 9.54629100e-09 6.57969681e-09] [ 1.20899177e-09 -9.54629100e-09 -6.57969681e-09] [ 5.26515742e-09 -1.06726700e-08 -2.75829104e-09] [-5.26515742e-09 1.06726700e-08 2.75829104e-09] [-2.69837008e-09 1.33739139e-09 -2.19539712e-09] [ 2.69837008e-09 -1.33739139e-09 2.19539712e-09] [-1.73275022e-09 -8.49380900e-10 -4.53645118e-09] [ 1.73275022e-09 8.49380900e-10 4.53645118e-09] [-2.12323909e-09 -1.32471067e-08 -6.28801549e-10] [ 2.12323909e-09 1.32471067e-08 6.28801549e-10] [ 7.06235180e-09 -5.82162444e-09 -7.78523945e-09] [-7.06235180e-09 5.82162444e-09 7.78523945e-09] [ 1.39257234e-09 2.42279618e-09 -4.17534055e-09] [-1.39257234e-09 -2.42279618e-09 4.17534055e-09] [-1.18774952e-09 4.16871349e-09 4.98995653e-10] [ 1.18774952e-09 -4.16871349e-09 -4.98995653e-10] [ 9.65865626e-10 -6.67248982e-09 1.80578987e-09] [-9.65865626e-10 6.67248982e-09 -1.80578987e-09] [-4.58239315e-10 -7.81358254e-10 7.81578068e-09] [ 4.58239315e-10 7.81358254e-10 -7.81578068e-09]] stress = [7.42185806e-10 4.33088899e-10 1.95587804e-10 1.93682938e-11 8.59505394e-11 3.13148704e-11] energy per atom = -25.524768359948325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0