element(s): ['Cl', 'H', 'O'] AFLOW prototype label: AB13C6_oP80_57_c_d6e_2d2e Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', '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: ['6.6409', '0.98482133', '2.6512822', '0.20686666', '0.27070193', '0.21522786', '0.10464451', '0.063592033', '0.3896812', '0.32178672', '0.11206037', '0.97426296', '0.20451515', '0.38747321', '0.41132635', '0.20067849', '0.64410876', '0.93637138', '0.085270522', '0.6867369', '0.14905925', '0.1242433', '0.96221102', '0.32436775', '0.080893944', '0.7789768', '0.47249254', '0.083473287', '0.39979911', '0.52479698', '0.37230037', '0.15584825', '0.86159505', '0.38762373'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.20686666 0.25 0. ] [0.27070193 0.21522786 0.25 ] [0.11206037 0.97426296 0.20451515] [0.38747321 0.41132635 0.20067849] [0.64410876 0.93637138 0.08527052] [0.6867369 0.14905925 0.1242433 ] [0.96221102 0.32436775 0.08089394] [0.7789768 0.47249254 0.08347329] [0.10464451 0.06359203 0.25 ] [0.3896812 0.32178672 0.25 ] [0.39979911 0.52479698 0.37230037] [0.15584825 0.86159505 0.38762373]] spacegroup = 57 cell = [[6.6409, 0, 0], [0, 6.5401, 0], [0, 0, 17.6069]] ========================================= Step Time Energy fmax BFGS: 0 15:19:46 -275.001684 11.8318 BFGS: 1 15:19:47 -280.420759 11.0516 BFGS: 2 15:19:47 -280.639079 20.2148 BFGS: 3 15:19:48 -284.213357 7.3082 BFGS: 4 15:19:49 -278.551030 21.1833 BFGS: 5 15:19:49 -285.814587 10.5856 BFGS: 6 15:19:50 -285.689422 15.9616 BFGS: 7 15:19:51 -290.483012 7.7867 BFGS: 8 15:19:53 -294.275312 5.7171 BFGS: 9 15:19:53 -298.002445 7.0568 BFGS: 10 15:19:55 -300.680650 13.8714 BFGS: 11 15:19:55 -307.295799 15.8513 BFGS: 12 15:19:56 -314.562652 10.6846 BFGS: 13 15:19:58 -321.356475 12.6403 BFGS: 14 15:19:59 -327.683420 16.8565 BFGS: 15 15:20:01 -331.419760 22.7237 BFGS: 16 15:20:02 -336.068222 18.7271 BFGS: 17 15:20:03 -342.135862 15.3738 BFGS: 18 15:20:04 -346.396514 10.6803 BFGS: 19 15:20:05 -349.419973 8.9671 BFGS: 20 15:20:05 -352.177070 7.5714 BFGS: 21 15:20:06 -354.938456 10.1196 BFGS: 22 15:20:06 -357.704068 13.3793 BFGS: 23 15:20:07 -360.426675 17.3463 BFGS: 24 15:20:07 -362.941649 21.6701 BFGS: 25 15:20:08 -365.341651 27.7697 BFGS: 26 15:20:09 -367.619589 30.2403 BFGS: 27 15:20:09 -368.965010 40.8998 BFGS: 28 15:20:10 -370.063241 36.5458 BFGS: 29 15:20:11 -374.341544 34.1252 BFGS: 30 15:20:11 -380.746334 30.2768 BFGS: 31 15:20:12 -385.809884 21.6504 BFGS: 32 15:20:13 -389.645546 29.5302 BFGS: 33 15:20:15 -393.689908 20.4743 BFGS: 34 15:20:15 -398.065099 11.5428 BFGS: 35 15:20:15 -401.916368 15.9677 BFGS: 36 15:20:16 -406.142611 28.6981 BFGS: 37 15:20:17 -409.515485 35.1700 BFGS: 38 15:20:17 -415.536628 33.1819 BFGS: 39 15:20:18 -420.745543 31.7469 BFGS: 40 15:20:20 -426.079071 29.4928 BFGS: 41 15:20:20 -431.730040 29.7663 BFGS: 42 15:20:21 -438.084980 45.5667 BFGS: 43 15:20:21 -441.778918 74.1641 BFGS: 44 15:20:22 -446.994211 50.0662 BFGS: 45 15:20:23 -456.272893 38.2799 BFGS: 46 15:20:24 -463.807770 34.7552 BFGS: 47 15:20:24 -470.748606 32.7771 BFGS: 48 15:20:25 -477.872881 31.2631 BFGS: 49 15:20:26 -485.177804 30.0322 BFGS: 50 15:20:27 -492.559236 29.1972 BFGS: 51 15:20:28 -500.583433 28.7263 BFGS: 52 15:20:29 -507.382356 27.8272 BFGS: 53 15:20:29 -514.648578 31.0305 BFGS: 54 15:20:30 -519.496177 29.7172 BFGS: 55 15:20:31 -523.144207 32.4254 BFGS: 56 15:20:31 -525.705578 35.0217 BFGS: 57 15:20:32 -528.005293 36.6739 BFGS: 58 15:20:33 -530.430306 38.2766 BFGS: 59 15:20:34 -532.990507 39.4179 BFGS: 60 15:20:35 -535.675977 40.3222 BFGS: 61 15:20:35 -538.517273 41.0356 BFGS: 62 15:20:36 -541.458833 41.5138 BFGS: 63 15:20:36 -544.478901 41.8539 BFGS: 64 15:20:37 -547.548437 42.0271 BFGS: 65 15:20:37 -550.608719 42.0241 BFGS: 66 15:20:38 -553.604406 41.7749 BFGS: 67 15:20:39 -556.389550 41.2437 BFGS: 68 15:20:39 -558.995944 40.2618 BFGS: 69 15:20:40 -561.572280 38.9319 BFGS: 70 15:20:40 -564.332397 37.3491 BFGS: 71 15:20:41 -567.094291 35.3718 BFGS: 72 15:20:42 -569.828685 33.3764 BFGS: 73 15:20:42 -572.346847 30.7350 BFGS: 74 15:20:42 -574.761040 28.0195 BFGS: 75 15:20:42 -576.945469 25.0160 BFGS: 76 15:20:43 -579.041842 21.8676 BFGS: 77 15:20:43 -580.898581 19.3801 BFGS: 78 15:20:44 -582.727309 16.7598 BFGS: 79 15:20:45 -584.457892 17.2105 BFGS: 80 15:20:45 -586.134525 17.1345 BFGS: 81 15:20:46 -587.866216 17.5508 BFGS: 82 15:20:46 -589.595445 17.7101 BFGS: 83 15:20:47 -591.354732 17.8689 BFGS: 84 15:20:48 -593.380480 18.0521 BFGS: 85 15:20:49 -596.349328 17.9548 BFGS: 86 15:20:49 -603.373756 18.5936 BFGS: 87 15:20:50 -615.472769 20.1439 BFGS: 88 15:20:50 -620.333208 20.5026 BFGS: 89 15:20:51 -626.391518 18.7317 BFGS: 90 15:20:52 -630.804308 21.7003 BFGS: 91 15:20:52 -634.001699 21.9187 BFGS: 92 15:20:53 -636.279789 21.9884 BFGS: 93 15:20:54 -638.179484 21.8632 BFGS: 94 15:20:54 -639.827444 21.5592 BFGS: 95 15:20:55 -641.326050 21.2438 BFGS: 96 15:20:55 -642.793144 20.7112 BFGS: 97 15:20:56 -644.205213 20.0588 BFGS: 98 15:20:57 -645.637203 19.2239 BFGS: 99 15:20:58 -647.043322 18.1672 BFGS: 100 15:20:59 -648.450612 16.9086 BFGS: 101 15:21:01 -649.789014 15.4182 BFGS: 102 15:21:01 -651.035419 13.7475 BFGS: 103 15:21:02 -652.126914 12.0297 BFGS: 104 15:21:03 -653.095515 10.3272 BFGS: 105 15:21:03 -653.993425 9.1221 BFGS: 106 15:21:04 -654.893423 9.7209 BFGS: 107 15:21:05 -655.806129 10.7921 BFGS: 108 15:21:06 -656.710659 11.7372 BFGS: 109 15:21:07 -657.580632 12.7659 BFGS: 110 15:21:07 -658.403808 13.6905 BFGS: 111 15:21:08 -659.188818 14.6581 BFGS: 112 15:21:09 -659.950710 15.5569 BFGS: 113 15:21:10 -660.704434 16.4641 BFGS: 114 15:21:10 -661.460479 17.3176 BFGS: 115 15:21:11 -662.225454 18.1590 BFGS: 116 15:21:11 -663.003866 18.9598 BFGS: 117 15:21:12 -663.796840 19.7441 BFGS: 118 15:21:13 -664.602813 20.4999 BFGS: 119 15:21:13 -665.421824 21.2422 BFGS: 120 15:21:14 -666.255098 21.9600 BFGS: 121 15:21:15 -667.101995 22.6599 BFGS: 122 15:21:16 -667.960975 23.3513 BFGS: 123 15:21:17 -668.832141 24.0259 BFGS: 124 15:21:17 -669.708561 24.6788 BFGS: 125 15:21:18 -670.592034 25.3201 BFGS: 126 15:21:19 -671.482648 25.9393 BFGS: 127 15:21:19 -672.378818 26.5443 BFGS: 128 15:21:20 -673.281559 27.1143 BFGS: 129 15:21:21 -674.199402 27.6753 BFGS: 130 15:21:22 -675.152549 28.2219 BFGS: 131 15:21:22 -676.161073 28.7957 BFGS: 132 15:21:23 -677.287459 29.3153 BFGS: 133 15:21:24 -678.369092 29.6842 BFGS: 134 15:21:24 -679.753241 30.3091 BFGS: 135 15:21:24 -681.422937 30.7973 BFGS: 136 15:21:24 -683.543966 31.5068 BFGS: 137 15:21:24 -686.422157 31.8733 BFGS: 138 15:21:25 -690.093759 33.3288 BFGS: 139 15:21:26 -694.032796 34.0517 BFGS: 140 15:21:26 -697.400635 34.4575 BFGS: 141 15:21:27 -699.288004 34.5038 BFGS: 142 15:21:27 -700.845618 34.4148 BFGS: 143 15:21:27 -702.280538 34.1368 BFGS: 144 15:21:28 -703.646226 33.6079 BFGS: 145 15:21:28 -704.970778 32.9928 BFGS: 146 15:21:29 -706.294957 32.2412 BFGS: 147 15:21:31 -707.604546 31.5756 BFGS: 148 15:21:31 -708.920174 30.8096 BFGS: 149 15:21:32 -710.234516 30.1855 BFGS: 150 15:21:33 -711.557442 29.4633 BFGS: 151 15:21:34 -712.886652 28.8786 BFGS: 152 15:21:35 -714.224633 28.2167 BFGS: 153 15:21:36 -715.571283 27.6575 BFGS: 154 15:21:37 -716.926426 27.0437 BFGS: 155 15:21:39 -718.289875 26.5030 BFGS: 156 15:21:39 -719.661438 25.9300 BFGS: 157 15:21:40 -721.039077 25.3988 BFGS: 158 15:21:41 -722.425563 24.8541 BFGS: 159 15:21:42 -723.816964 24.3196 BFGS: 160 15:21:42 -725.215297 23.7721 BFGS: 161 15:21:43 -726.619084 23.2314 BFGS: 162 15:21:44 -728.028199 22.6965 BFGS: 163 15:21:44 -729.441179 22.5876 BFGS: 164 15:21:45 -730.859988 22.4800 BFGS: 165 15:21:45 -732.282168 22.3501 BFGS: 166 15:21:46 -733.708777 22.2187 BFGS: 167 15:21:47 -735.139705 22.0643 BFGS: 168 15:21:48 -736.573032 21.9027 BFGS: 169 15:21:49 -738.013150 21.7175 BFGS: 170 15:21:50 -739.458499 21.5287 BFGS: 171 15:21:50 -740.905553 21.3127 BFGS: 172 15:21:51 -742.358383 21.0911 BFGS: 173 15:21:51 -743.813136 20.8426 BFGS: 174 15:21:52 -745.272839 20.5940 BFGS: 175 15:21:52 -746.727373 20.3228 BFGS: 176 15:21:53 -748.194680 20.0433 BFGS: 177 15:21:53 -749.655223 19.7450 BFGS: 178 15:21:54 -751.120095 19.4458 BFGS: 179 15:21:54 -752.579503 19.1408 BFGS: 180 15:21:55 -754.040188 18.8212 BFGS: 181 15:21:56 -755.495078 18.5182 BFGS: 182 15:21:56 -756.948761 18.1873 BFGS: 183 15:21:56 -758.395132 17.8994 BFGS: 184 15:21:57 -759.839375 17.5733 BFGS: 185 15:21:57 -761.277098 17.3054 BFGS: 186 15:21:58 -762.710508 17.0019 BFGS: 187 15:21:58 -764.139324 16.7513 BFGS: 188 15:21:58 -765.560273 16.4857 BFGS: 189 15:21:59 -766.979398 16.2638 BFGS: 190 15:22:00 -768.391458 16.3197 BFGS: 191 15:22:00 -769.803320 16.3698 BFGS: 192 15:22:01 -771.210864 16.4680 BFGS: 193 15:22:01 -772.617991 16.5681 BFGS: 194 15:22:02 -774.029515 16.6713 BFGS: 195 15:22:03 -775.446814 16.7858 BFGS: 196 15:22:03 -776.883979 16.9188 BFGS: 197 15:22:03 -778.326488 17.0452 BFGS: 198 15:22:04 -779.781907 17.2055 BFGS: 199 15:22:05 -781.248126 17.3665 BFGS: 200 15:22:05 -782.733524 17.5605 BFGS: 201 15:22:06 -784.239832 17.7405 BFGS: 202 15:22:06 -785.768397 18.0074 BFGS: 203 15:22:07 -787.316568 18.2435 BFGS: 204 15:22:08 -788.900450 18.5928 BFGS: 205 15:22:08 -790.508188 18.8824 BFGS: 206 15:22:09 -792.191629 19.4397 BFGS: 207 15:22:10 -794.164679 21.4278 BFGS: 208 15:22:11 -796.039687 21.7818 BFGS: 209 15:22:12 -797.883165 22.7801 BFGS: 210 15:22:13 -799.714349 23.8743 BFGS: 211 15:22:14 -801.553442 25.0675 BFGS: 212 15:22:14 -803.440081 26.3900 BFGS: 213 15:22:15 -805.424839 27.8863 BFGS: 214 15:22:16 -807.604741 29.6259 BFGS: 215 15:22:16 -810.162097 31.7115 BFGS: 216 15:22:17 -813.403756 34.1021 BFGS: 217 15:22:18 -817.572312 36.6431 BFGS: 218 15:22:19 -822.822486 39.0374 BFGS: 219 15:22:19 -829.481371 40.5388 BFGS: 220 15:22:20 -837.598494 38.0330 BFGS: 221 15:22:20 -844.370581 38.1699 BFGS: 222 15:22:21 -847.803989 39.1768 BFGS: 223 15:22:21 -850.654849 39.5685 BFGS: 224 15:22:22 -853.259024 39.4825 BFGS: 225 15:22:23 -855.755443 39.1161 BFGS: 226 15:22:24 -858.067550 38.7057 BFGS: 227 15:22:25 -860.315499 38.6956 BFGS: 228 15:22:25 -862.432814 38.6115 BFGS: 229 15:22:26 -864.394953 38.3550 BFGS: 230 15:22:27 -866.310945 37.9775 BFGS: 231 15:22:27 -868.140794 37.5769 BFGS: 232 15:22:28 -869.889340 37.1706 BFGS: 233 15:22:29 -871.652192 36.7427 BFGS: 234 15:22:30 -873.358471 36.3492 BFGS: 235 15:22:30 -875.072460 35.9770 BFGS: 236 15:22:31 -876.769195 35.6278 BFGS: 237 15:22:32 -878.468928 35.3177 BFGS: 238 15:22:33 -880.158046 35.0149 BFGS: 239 15:22:33 -881.849014 34.7628 BFGS: 240 15:22:34 -883.525459 34.4922 BFGS: 241 15:22:34 -885.204169 34.2998 BFGS: 242 15:22:35 -886.858753 34.0443 BFGS: 243 15:22:36 -888.516022 33.8988 BFGS: 244 15:22:36 -890.142124 33.6678 BFGS: 245 15:22:37 -891.764564 33.5319 BFGS: 246 15:22:37 -893.361062 33.3450 BFGS: 247 15:22:38 -894.944943 33.2079 BFGS: 248 15:22:39 -896.503154 33.0393 BFGS: 249 15:22:40 -898.045962 32.9028 BFGS: 250 15:22:41 -899.567277 32.7455 BFGS: 251 15:22:41 -901.070107 32.6024 BFGS: 252 15:22:41 -902.554292 32.4439 BFGS: 253 15:22:42 -904.024269 32.2899 BFGS: 254 15:22:43 -905.480038 32.5704 BFGS: 255 15:22:43 -906.926732 32.9543 BFGS: 256 15:22:44 -908.365769 33.3817 BFGS: 257 15:22:45 -909.802828 33.7915 BFGS: 258 15:22:46 -911.240417 34.2394 BFGS: 259 15:22:47 -912.708904 34.6430 BFGS: 260 15:22:48 -914.264860 35.1104 BFGS: 261 15:22:49 -915.983643 35.4708 BFGS: 262 15:22:50 -917.973308 35.9903 BFGS: 263 15:22:51 -920.418953 36.2739 BFGS: 264 15:22:52 -923.578766 36.9741 BFGS: 265 15:22:52 -927.814305 37.1394 BFGS: 266 15:22:54 -933.495964 38.2044 BFGS: 267 15:22:55 -940.904628 38.4583 BFGS: 268 15:22:56 -949.857928 39.8017 BFGS: 269 15:22:56 -956.103720 39.8870 BFGS: 270 15:22:57 -958.564137 39.5571 BFGS: 271 15:22:57 -960.607207 38.7721 BFGS: 272 15:22:57 -962.598710 38.2583 BFGS: 273 15:22:58 -964.573765 37.5362 BFGS: 274 15:22:58 -966.575554 36.9318 BFGS: 275 15:22:58 -968.581069 36.2113 BFGS: 276 15:22:59 -970.588149 35.4394 BFGS: 277 15:22:59 -972.589005 34.6531 BFGS: 278 15:23:00 -974.583026 33.8467 BFGS: 279 15:23:02 -976.567538 33.0414 BFGS: 280 15:23:03 -978.545511 32.2267 BFGS: 281 15:23:03 -980.518663 31.4327 BFGS: 282 15:23:04 -982.492958 30.6316 BFGS: 283 15:23:05 -984.468062 29.8764 BFGS: 284 15:23:06 -986.446602 29.1280 BFGS: 285 15:23:07 -988.425762 28.4443 BFGS: 286 15:23:07 -990.405875 28.1397 BFGS: 287 15:23:08 -992.382948 29.8358 BFGS: 288 15:23:08 -994.357908 31.6253 BFGS: 289 15:23:09 -996.323796 33.4596 BFGS: 290 15:23:10 -998.280490 35.2924 BFGS: 291 15:23:11 -1000.212713 37.0379 BFGS: 292 15:23:11 -1002.115576 38.6312 BFGS: 293 15:23:12 -1003.959762 39.9573 BFGS: 294 15:23:13 -1005.734828 40.9522 BFGS: 295 15:23:14 -1007.410802 41.5548 BFGS: 296 15:23:15 -1008.970537 41.7133 BFGS: 297 15:23:16 -1010.423954 41.5954 BFGS: 298 15:23:16 -1011.743137 41.1094 BFGS: 299 15:23:17 -1012.969191 40.5599 BFGS: 300 15:23:17 -1014.091637 39.8223 BFGS: 301 15:23:18 -1015.163218 39.2182 BFGS: 302 15:23:18 -1016.161651 38.3490 BFGS: 303 15:23:20 -1017.142839 37.7988 BFGS: 304 15:23:20 -1018.083155 37.0063 BFGS: 305 15:23:21 -1019.009943 36.4158 BFGS: 306 15:23:22 -1019.927001 35.7189 BFGS: 307 15:23:23 -1020.834482 35.1388 BFGS: 308 15:23:24 -1021.740599 34.4819 BFGS: 309 15:23:25 -1022.641748 33.9138 BFGS: 310 15:23:25 -1023.543970 33.2740 BFGS: 311 15:23:26 -1024.442562 32.7262 BFGS: 312 15:23:26 -1025.342333 32.0971 BFGS: 313 15:23:27 -1026.238245 31.5764 BFGS: 314 15:23:28 -1027.134555 30.9617 BFGS: 315 15:23:28 -1028.025939 30.4742 BFGS: 316 15:23:29 -1028.917054 29.8855 BFGS: 317 15:23:29 -1029.802846 29.4344 BFGS: 318 15:23:30 -1030.687532 29.4525 BFGS: 319 15:23:31 -1031.567208 29.8858 BFGS: 320 15:23:32 -1032.445210 30.2781 BFGS: 321 15:23:32 -1033.318911 30.7125 BFGS: 322 15:23:33 -1034.190973 31.1185 BFGS: 323 15:23:34 -1035.059582 31.5543 BFGS: 324 15:23:34 -1035.927059 31.9740 BFGS: 325 15:23:35 -1036.791942 32.4144 BFGS: 326 15:23:35 -1037.656707 32.8492 BFGS: 327 15:23:36 -1038.519784 33.2973 BFGS: 328 15:23:36 -1039.384067 33.7448 BFGS: 329 15:23:37 -1040.247215 34.2067 BFGS: 330 15:23:37 -1041.113716 34.6769 BFGS: 331 15:23:37 -1041.978954 35.1525 BFGS: 332 15:23:37 -1042.850384 35.6547 BFGS: 333 15:23:38 -1043.719330 36.1382 BFGS: 334 15:23:38 -1044.598384 36.6881 BFGS: 335 15:23:38 -1045.473020 37.1708 BFGS: 336 15:23:38 -1046.361042 37.7881 BFGS: 337 15:23:39 -1047.245004 38.2676 BFGS: 338 15:23:39 -1048.142976 38.9597 BFGS: 339 15:23:39 -1049.039940 39.4434 BFGS: 340 15:23:40 -1049.949092 40.2050 BFGS: 341 15:23:40 -1050.861669 40.7237 BFGS: 342 15:23:41 -1051.783583 41.5223 BFGS: 343 15:23:41 -1052.713003 42.1206 BFGS: 344 15:23:41 -1053.649493 42.9378 BFGS: 345 15:23:42 -1054.595026 43.6292 BFGS: 346 15:23:43 -1055.546775 44.4620 BFGS: 347 15:23:43 -1056.504206 45.2481 BFGS: 348 15:23:44 -1057.462172 46.0908 BFGS: 349 15:23:45 -1058.420715 46.9804 BFGS: 350 15:23:45 -1059.374860 47.7792 BFGS: 351 15:23:46 -1060.323284 48.7812 BFGS: 352 15:23:46 -1061.267412 49.4971 BFGS: 353 15:23:47 -1062.208012 50.5561 BFGS: 354 15:23:48 -1063.155187 51.2042 BFGS: 355 15:23:49 -1064.113550 52.2502 BFGS: 356 15:23:49 -1065.094697 52.8522 BFGS: 357 15:23:50 -1066.103307 53.8655 BFGS: 358 15:23:51 -1067.145383 54.4522 BFGS: 359 15:23:52 -1068.224882 55.4076 BFGS: 360 15:23:52 -1069.340317 56.0151 BFGS: 361 15:23:53 -1070.414903 56.7818 BFGS: 362 15:23:53 -1071.443931 57.3194 BFGS: 363 15:23:54 -1072.453759 57.8328 BFGS: 364 15:23:55 -1073.440793 58.2701 BFGS: 365 15:23:56 -1074.422347 58.5663 BFGS: 366 15:23:57 -1075.393879 58.8694 BFGS: 367 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-2052.162327 18.4336 BFGS: 1859 15:41:48 -2052.589110 18.5120 BFGS: 1860 15:41:49 -2053.094164 18.5905 BFGS: 1861 15:41:50 -2053.586204 18.6740 BFGS: 1862 15:41:51 -2053.981084 18.8792 BFGS: 1863 15:41:51 -2055.046900 18.7487 BFGS: 1864 15:41:52 -2056.527771 18.5915 BFGS: 1865 15:41:53 -2057.849537 18.5746 BFGS: 1866 15:41:54 -2059.146752 18.3956 BFGS: 1867 15:41:56 -2060.488897 18.1316 BFGS: 1868 15:41:57 -2061.882329 17.7986 BFGS: 1869 15:41:57 -2063.342573 17.3921 BFGS: 1870 15:41:59 -2064.878676 17.2908 BFGS: 1871 15:42:00 -2066.506664 22.6872 BFGS: 1872 15:42:01 -2068.226391 28.4396 BFGS: 1873 15:42:03 -2070.045920 34.3146 BFGS: 1874 15:42:03 -2071.975860 40.3819 BFGS: 1875 15:42:04 -2074.062797 46.4738 BFGS: 1876 15:42:06 -2076.284281 53.1472 BFGS: 1877 15:42:06 -2078.459604 59.5590 BFGS: 1878 15:42:08 -2080.344240 65.2354 BFGS: 1879 15:42:09 -2081.850590 69.8435 BFGS: 1880 15:42:11 -2083.174969 73.9455 BFGS: 1881 15:42:11 -2084.462702 77.9409 BFGS: 1882 15:42:12 -2085.743633 81.8796 BFGS: 1883 15:42:13 -2086.995299 85.7226 BFGS: 1884 15:42:13 -2088.168008 89.4215 BFGS: 1885 15:42:15 -2089.231148 92.8240 BFGS: 1886 15:42:16 -2090.201670 95.9278 BFGS: 1887 15:42:17 -2091.157517 98.6658 BFGS: 1888 15:42:18 -2092.154384 101.1687 BFGS: 1889 15:42:19 -2093.198632 103.1431 BFGS: 1890 15:42:19 -2094.267770 104.4887 BFGS: 1891 15:42:20 -2095.407994 104.6454 BFGS: 1892 15:42:22 -2096.673238 103.9641 BFGS: 1893 15:42:23 -2098.103091 102.4342 BFGS: 1894 15:42:25 -2099.654961 100.7247 BFGS: 1895 15:42:26 -2101.332707 98.5289 BFGS: 1896 15:42:27 -2103.100532 96.2264 BFGS: 1897 15:42:29 -2105.016321 93.2686 BFGS: 1898 15:42:30 -2107.053080 90.1614 BFGS: 1899 15:42:32 -2109.342982 86.8739 BFGS: 1900 15:42:33 -2111.493189 84.7947 BFGS: 1901 15:42:33 -2113.675872 83.9266 BFGS: 1902 15:42:34 -2115.591565 83.5110 BFGS: 1903 15:42:36 -2117.590648 83.3478 BFGS: 1904 15:42:37 -2119.512866 84.5236 BFGS: 1905 15:42:38 -2121.579588 84.6495 BFGS: 1906 15:42:39 -2123.421244 85.4779 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-2210.547772 45.1139 BFGS: 1956 15:43:35 -2213.473180 44.7713 BFGS: 1957 15:43:36 -2216.309627 44.2879 BFGS: 1958 15:43:37 -2219.284183 44.0524 BFGS: 1959 15:43:38 -2222.175237 43.7011 BFGS: 1960 15:43:40 -2225.149606 43.5397 BFGS: 1961 15:43:40 -2228.053670 43.3070 BFGS: 1962 15:43:41 -2230.993001 43.1955 BFGS: 1963 15:43:42 -2233.875491 43.0441 BFGS: 1964 15:43:43 -2236.765865 42.9992 BFGS: 1965 15:43:44 -2239.599936 42.8975 BFGS: 1966 15:43:45 -2242.428842 42.8936 BFGS: 1967 15:43:46 -2245.204833 42.8526 BFGS: 1968 15:43:47 -2247.961749 42.8758 BFGS: 1969 15:43:49 -2250.669127 42.8751 BFGS: 1970 15:43:50 -2253.347062 42.9064 BFGS: 1971 15:43:50 -2255.973743 42.9154 BFGS: 1972 15:43:51 -2258.568855 42.9477 BFGS: 1973 15:43:53 -2261.113458 42.9633 BFGS: 1974 15:43:54 -2263.621143 43.0005 BFGS: 1975 15:43:55 -2266.075139 43.0101 BFGS: 1976 15:43:57 -2268.485731 43.0441 BFGS: 1977 15:43:57 -2270.839126 43.0560 BFGS: 1978 15:43:59 -2273.141079 43.0850 BFGS: 1979 15:44:00 -2275.381395 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2370 15:52:15 -2574.585773 4.4803 BFGS: 2371 15:52:16 -2574.601486 4.4988 BFGS: 2372 15:52:17 -2574.641366 4.5179 BFGS: 2373 15:52:18 -2574.744803 4.5281 BFGS: 2374 15:52:20 -2574.941368 4.4752 BFGS: 2375 15:52:22 -2575.157898 4.4080 BFGS: 2376 15:52:23 -2575.394248 4.4814 BFGS: 2377 15:52:24 -2575.642550 4.7286 BFGS: 2378 15:52:25 -2575.901401 4.9816 BFGS: 2379 15:52:27 -2576.165783 5.2420 BFGS: 2380 15:52:28 -2576.459408 5.5263 BFGS: 2381 15:52:30 -2576.784602 5.8054 BFGS: 2382 15:52:31 -2577.145337 6.0811 BFGS: 2383 15:52:32 -2577.540004 6.3659 BFGS: 2384 15:52:34 -2577.969316 6.6380 BFGS: 2385 15:52:36 -2578.429344 6.9500 BFGS: 2386 15:52:38 -2578.876099 7.2717 BFGS: 2387 15:52:40 -2579.396589 7.4894 BFGS: 2388 15:52:42 -2579.920844 7.6915 BFGS: 2389 15:52:43 -2580.419536 7.7767 BFGS: 2390 15:52:45 -2581.043659 8.1709 BFGS: 2391 15:52:46 -2581.639053 8.4065 BFGS: 2392 15:52:48 -2582.235988 8.6282 BFGS: 2393 15:52:48 -2582.826552 8.8298 BFGS: 2394 15:52:49 -2583.409808 9.0276 BFGS: 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10.3112 BFGS: 2420 15:53:24 -2594.350848 10.3224 BFGS: 2421 15:53:26 -2594.625187 10.3710 BFGS: 2422 15:53:28 -2594.883508 10.3903 BFGS: 2423 15:53:29 -2595.144864 10.4239 BFGS: 2424 15:53:31 -2595.405864 10.4648 BFGS: 2425 15:53:32 -2595.698342 10.4677 BFGS: 2426 15:53:33 -2596.012428 10.4339 BFGS: 2427 15:53:35 -2596.370381 10.3553 BFGS: 2428 15:53:36 -2596.779715 10.2590 BFGS: 2429 15:53:37 -2597.086091 10.0589 BFGS: 2430 15:53:38 -2597.613769 9.8570 BFGS: 2431 15:53:39 -2597.933061 9.4490 BFGS: 2432 15:53:39 -2598.740389 9.2560 BFGS: 2433 15:53:40 -2599.937474 8.9997 BFGS: 2434 15:53:42 -2602.060340 8.7659 BFGS: 2435 15:53:44 -2605.080136 8.5128 BFGS: 2436 15:53:45 -2607.398435 8.3435 BFGS: 2437 15:53:47 -2608.063126 8.5290 BFGS: 2438 15:53:48 -2608.546868 8.8644 BFGS: 2439 15:53:49 -2608.859820 9.1808 BFGS: 2440 15:53:50 -2609.087988 9.3942 BFGS: 2441 15:53:51 -2609.279969 9.5775 BFGS: 2442 15:53:53 -2609.433323 9.6564 BFGS: 2443 15:53:55 -2609.568289 9.7239 BFGS: 2444 15:53:57 -2609.686165 9.7010 BFGS: 2445 15:53:57 -2609.789335 9.9772 BFGS: 2446 15:53:59 -2609.869875 10.4282 BFGS: 2447 15:54:00 -2609.933431 10.8479 BFGS: 2448 15:54:01 -2609.972481 11.1402 BFGS: 2449 15:54:02 -2609.996403 11.3955 BFGS: 2450 15:54:03 -2610.003677 11.3342 BFGS: 2451 15:54:04 -2610.009541 11.2481 BFGS: 2452 15:54:05 -2610.011810 11.1450 BFGS: 2453 15:54:07 -2610.013483 11.1263 BFGS: 2454 15:54:09 -2610.014947 11.1384 BFGS: 2455 15:54:11 -2610.016074 11.1925 BFGS: 2456 15:54:13 -2610.016749 11.2299 BFGS: 2457 15:54:14 -2610.017510 11.2728 BFGS: 2458 15:54:16 -2610.018284 11.2980 BFGS: 2459 15:54:17 -2610.019204 11.3068 BFGS: 2460 15:54:20 -2610.019941 11.2939 BFGS: 2461 15:54:21 -2610.020329 11.2831 BFGS: 2462 15:54:22 -2610.020584 11.2766 BFGS: 2463 15:54:23 -2610.020762 11.2744 BFGS: 2464 15:54:24 -2610.020872 11.2773 BFGS: 2465 15:54:26 -2610.020938 11.2802 BFGS: 2466 15:54:28 -2610.020973 11.2821 BFGS: 2467 15:54:30 -2610.020994 11.2828 BFGS: 2468 15:54:32 -2610.021006 11.2832 BFGS: 2469 15:54:33 -2610.021015 11.2836 BFGS: 2470 15:54:34 -2610.021020 11.2845 BFGS: 2471 15:54:35 -2610.021023 11.2855 BFGS: 2472 15:54:37 -2610.021024 11.2865 BFGS: 2473 15:54:38 -2610.021025 11.2874 BFGS: 2474 15:54:38 -2610.021025 11.2878 BFGS: 2475 15:54:39 -2610.021025 11.2884 BFGS: 2476 15:54:40 -2610.021025 11.2884 BFGS: 2477 15:54:42 -2610.021025 11.2886 BFGS: 2478 15:54:43 -2610.021026 11.2887 BFGS: 2479 15:54:45 -2610.021026 11.2888 BFGS: 2480 15:54:47 -2610.021027 11.2890 BFGS: 2481 15:54:48 -2610.021029 11.2892 BFGS: 2482 15:54:50 -2610.021034 11.2895 BFGS: 2483 15:54:52 -2610.021049 11.2900 BFGS: 2484 15:54:53 -2610.021087 11.2906 BFGS: 2485 15:54:55 -2610.021187 11.2916 BFGS: 2486 15:54:56 -2610.021448 11.2930 BFGS: 2487 15:54:57 -2610.022132 11.2949 BFGS: 2488 15:54:59 -2610.023920 11.2977 BFGS: 2489 15:55:01 -2610.028600 11.3010 BFGS: 2490 15:55:03 -2610.040850 11.3037 BFGS: 2491 15:55:05 -2610.072894 11.3016 BFGS: 2492 15:55:07 -2610.156720 11.2869 BFGS: 2493 15:55:09 -2610.368865 11.2035 BFGS: 2494 15:55:10 -2610.655819 11.1033 BFGS: 2495 15:55:11 -2611.021260 10.9727 BFGS: 2496 15:55:12 -2611.454083 10.8222 BFGS: 2497 15:55:14 -2611.935722 10.6615 BFGS: 2498 15:55:17 -2612.463329 10.4811 BFGS: 2499 15:55:19 -2613.013252 10.3065 BFGS: 2500 15:55:21 -2613.596721 10.1174 BFGS: 2501 15:55:23 -2614.205983 9.9174 BFGS: 2502 15:55:26 -2614.843471 9.7066 BFGS: 2503 15:55:28 -2615.496038 9.4899 BFGS: 2504 15:55:29 -2616.164362 9.2645 BFGS: 2505 15:55:31 -2616.848793 9.0276 BFGS: 2506 15:55:31 -2617.542827 8.7903 BFGS: 2507 15:55:33 -2618.223077 8.5535 BFGS: 2508 15:55:35 -2618.931128 8.2990 BFGS: 2509 15:55:36 -2619.632729 8.0394 BFGS: 2510 15:55:38 -2620.339042 7.7763 BFGS: 2511 15:55:39 -2621.033347 7.5059 BFGS: 2512 15:55:41 -2621.726904 7.2364 BFGS: 2513 15:55:42 -2622.406685 6.9680 BFGS: 2514 15:55:44 -2623.070390 6.6894 BFGS: 2515 15:55:46 -2623.716987 6.4131 BFGS: 2516 15:55:47 -2624.362611 6.1301 BFGS: 2517 15:55:48 -2624.995247 5.8435 BFGS: 2518 15:55:49 -2625.617931 5.5507 BFGS: 2519 15:55:51 -2626.231348 5.2497 BFGS: 2520 15:55:52 -2626.832522 4.9365 BFGS: 2521 15:55:54 -2627.412924 4.6341 BFGS: 2522 15:55:55 -2627.979092 4.3232 BFGS: 2523 15:55:56 -2628.524865 4.0134 BFGS: 2524 15:55:57 -2629.049954 3.7045 BFGS: 2525 15:55:58 -2629.548575 3.4051 BFGS: 2526 15:55:59 -2630.016162 3.1264 BFGS: 2527 15:56:00 -2630.475658 2.8466 BFGS: 2528 15:56:01 -2630.917452 2.5923 BFGS: 2529 15:56:03 -2631.341459 2.3679 BFGS: 2530 15:56:04 -2631.765636 2.1399 BFGS: 2531 15:56:05 -2632.180962 1.9328 BFGS: 2532 15:56:07 -2632.595921 1.7378 BFGS: 2533 15:56:08 -2632.998914 1.5682 BFGS: 2534 15:56:10 -2633.398011 1.4158 BFGS: 2535 15:56:11 -2633.788191 1.3117 BFGS: 2536 15:56:12 -2634.145213 1.5908 BFGS: 2537 15:56:14 -2634.513932 1.9895 BFGS: 2538 15:56:16 -2634.824469 2.2897 BFGS: 2539 15:56:17 -2635.168213 2.6887 BFGS: 2540 15:56:20 -2635.430760 2.9133 BFGS: 2541 15:56:21 -2635.722607 3.2543 BFGS: 2542 15:56:22 -2635.956791 3.4500 BFGS: 2543 15:56:23 -2636.198796 3.7053 BFGS: 2544 15:56:23 -2636.418778 3.9028 BFGS: 2545 15:56:24 -2636.639218 4.1370 BFGS: 2546 15:56:26 -2636.851821 4.3620 BFGS: 2547 15:56:28 -2637.064101 4.6121 BFGS: 2548 15:56:29 -2637.276433 4.8832 BFGS: 2549 15:56:31 -2637.491450 5.1757 BFGS: 2550 15:56:33 -2637.709696 5.4939 BFGS: 2551 15:56:36 -2637.931648 5.8221 BFGS: 2552 15:56:37 -2638.160049 6.1700 BFGS: 2553 15:56:39 -2638.391335 6.5051 BFGS: 2554 15:56:40 -2638.625542 6.8392 BFGS: 2555 15:56:41 -2638.862165 7.1441 BFGS: 2556 15:56:43 -2639.097589 7.4329 BFGS: 2557 15:56:45 -2639.330068 7.6633 BFGS: 2558 15:56:46 -2639.565746 7.8822 BFGS: 2559 15:56:48 -2639.795160 8.0135 BFGS: 2560 15:56:48 -2640.033998 8.1472 BFGS: 2561 15:56:51 -2640.254252 8.1700 BFGS: 2562 15:56:52 -2640.497026 8.1615 BFGS: 2563 15:56:53 -2640.721503 8.0785 BFGS: 2564 15:56:55 -2640.982938 7.8914 BFGS: 2565 15:56:56 -2641.232595 7.6572 BFGS: 2566 15:56:58 -2641.551963 7.2248 BFGS: 2567 15:57:00 -2641.873597 6.7270 BFGS: 2568 15:57:01 -2642.349137 5.7861 BFGS: 2569 15:57:02 -2642.930510 4.4428 BFGS: 2570 15:57:03 -2643.493073 3.2569 BFGS: 2571 15:57:04 -2644.485661 2.4195 BFGS: 2572 15:57:05 -2644.845921 2.4081 BFGS: 2573 15:57:07 -2645.226760 2.1502 BFGS: 2574 15:57:08 -2645.581743 2.1059 BFGS: 2575 15:57:09 -2645.930495 1.9593 BFGS: 2576 15:57:09 -2646.251919 1.8033 BFGS: 2577 15:57:11 -2646.537806 1.5600 BFGS: 2578 15:57:12 -2646.769720 1.7072 BFGS: 2579 15:57:15 -2646.930414 1.7446 BFGS: 2580 15:57:16 -2647.000640 1.4989 BFGS: 2581 15:57:16 -2647.018216 1.1459 BFGS: 2582 15:57:18 -2647.039103 0.3235 BFGS: 2583 15:57:19 -2647.042185 0.2332 BFGS: 2584 15:57:20 -2647.043892 0.0865 BFGS: 2585 15:57:21 -2647.044485 0.0665 BFGS: 2586 15:57:22 -2647.044661 0.0500 BFGS: 2587 15:57:23 -2647.044753 0.0271 BFGS: 2588 15:57:25 -2647.044777 0.0115 BFGS: 2589 15:57:26 -2647.044781 0.0084 BFGS: 2590 15:57:27 -2647.044784 0.0045 BFGS: 2591 15:57:28 -2647.044785 0.0024 BFGS: 2592 15:57:30 -2647.044785 0.0013 BFGS: 2593 15:57:31 -2647.044785 0.0013 BFGS: 2594 15:57:32 -2647.044785 0.0011 BFGS: 2595 15:57:34 -2647.044785 0.0004 BFGS: 2596 15:57:35 -2647.044785 0.0001 BFGS: 2597 15:57:36 -2647.044785 0.0000 BFGS: 2598 15:57:38 -2647.044785 0.0000 BFGS: 2599 15:57:38 -2647.044785 0.0000 BFGS: 2600 15:57:39 -2647.044785 0.0000 BFGS: 2601 15:57:41 -2647.044785 0.0000 BFGS: 2602 15:57:43 -2647.044785 0.0000 BFGS: 2603 15:57:45 -2647.044785 0.0000 BFGS: 2604 15:57:47 -2647.044785 0.0000 BFGS: 2605 15:57:49 -2647.044785 0.0000 BFGS: 2606 15:57:51 -2647.044785 0.0000 BFGS: 2607 15:57:53 -2647.044785 0.0000 Minimization converged after 2607 steps. Maximum force component: 1.3834668078462946e-08 eV/Angstrom Maximum stress component: 2.745944924294704e-09 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.80835490e-01 2.50000000e-01 2.08302755e-27] [7.19164510e-01 7.50000000e-01 5.00000000e-01] [7.19164510e-01 7.50000000e-01 0.00000000e+00] [2.80835490e-01 2.50000000e-01 5.00000000e-01] [3.52148427e-01 2.61044266e-01 2.50000000e-01] [6.47851573e-01 7.38955734e-01 7.50000000e-01] [6.47851573e-01 7.61044266e-01 2.50000000e-01] [3.52148427e-01 2.38955734e-01 7.50000000e-01] [4.20784373e-01 1.12100467e-01 1.97694272e-01] [5.79215627e-01 8.87899533e-01 6.97694272e-01] [5.79215627e-01 6.12100467e-01 3.02305728e-01] [4.20784373e-01 3.87899533e-01 8.02305728e-01] [5.79215627e-01 8.87899533e-01 8.02305728e-01] [4.20784373e-01 1.12100467e-01 3.02305728e-01] [4.20784373e-01 3.87899533e-01 6.97694272e-01] [5.79215627e-01 6.12100467e-01 1.97694272e-01] [2.72012337e-01 7.61318480e-02 1.69778080e-01] [7.27987663e-01 9.23868152e-01 6.69778080e-01] [7.27987663e-01 5.76131848e-01 3.30221920e-01] [2.72012337e-01 4.23868152e-01 8.30221920e-01] [7.27987663e-01 9.23868152e-01 8.30221920e-01] [2.72012337e-01 7.61318480e-02 3.30221920e-01] [2.72012337e-01 4.23868152e-01 6.69778080e-01] [7.27987663e-01 5.76131848e-01 1.69778080e-01] [6.71012124e-01 8.57823658e-01 1.81259907e-01] [3.28987876e-01 1.42176342e-01 6.81259907e-01] [3.28987876e-01 3.57823658e-01 3.18740093e-01] [6.71012124e-01 6.42176342e-01 8.18740093e-01] [3.28987876e-01 1.42176342e-01 8.18740093e-01] [6.71012124e-01 8.57823658e-01 3.18740093e-01] [6.71012124e-01 6.42176342e-01 6.81259907e-01] [3.28987876e-01 3.57823658e-01 1.81259907e-01] [5.32015745e-01 9.03220330e-01 2.13946897e-01] [4.67984255e-01 9.67796696e-02 7.13946897e-01] [4.67984255e-01 4.03220330e-01 2.86053103e-01] [5.32015745e-01 5.96779670e-01 7.86053103e-01] [4.67984255e-01 9.67796696e-02 7.86053103e-01] [5.32015745e-01 9.03220330e-01 2.86053103e-01] [5.32015745e-01 5.96779670e-01 7.13946897e-01] [4.67984255e-01 4.03220330e-01 2.13946897e-01] [3.33155724e-02 8.74611046e-01 9.80830653e-01] [9.66684428e-01 1.25388954e-01 4.80830653e-01] [9.66684428e-01 3.74611046e-01 5.19169347e-01] [3.33155724e-02 6.25388954e-01 1.91693466e-02] [9.66684428e-01 1.25388954e-01 1.91693466e-02] [3.33155724e-02 8.74611046e-01 5.19169347e-01] [3.33155724e-02 6.25388954e-01 4.80830653e-01] [9.66684428e-01 3.74611046e-01 9.80830653e-01] [2.50727453e-02 6.07529733e-01 9.46235258e-01] [9.74927255e-01 3.92470267e-01 4.46235258e-01] [9.74927255e-01 1.07529733e-01 5.53764742e-01] [2.50727453e-02 8.92470267e-01 5.37647418e-02] [9.74927255e-01 3.92470267e-01 5.37647418e-02] [2.50727453e-02 6.07529733e-01 5.53764742e-01] [2.50727453e-02 8.92470267e-01 4.46235258e-01] [9.74927255e-01 1.07529733e-01 9.46235258e-01] [1.13942961e-01 2.22196532e-01 2.50000000e-01] [8.86057039e-01 7.77803468e-01 7.50000000e-01] [8.86057039e-01 7.22196532e-01 2.50000000e-01] [1.13942961e-01 2.77803468e-01 7.50000000e-01] [6.87588630e-01 2.40331926e-01 2.50000000e-01] [3.12411370e-01 7.59668074e-01 7.50000000e-01] [3.12411370e-01 7.40331926e-01 2.50000000e-01] [6.87588630e-01 2.59668074e-01 7.50000000e-01] [4.15674789e-01 7.44777066e-01 3.77653444e-01] [5.84325211e-01 2.55222934e-01 8.77653444e-01] [5.84325211e-01 2.44777066e-01 1.22346556e-01] [4.15674789e-01 7.55222934e-01 6.22346556e-01] [5.84325211e-01 2.55222934e-01 6.22346556e-01] [4.15674789e-01 7.44777066e-01 1.22346556e-01] [4.15674789e-01 7.55222934e-01 8.77653444e-01] [5.84325211e-01 2.44777066e-01 3.77653444e-01] [1.01813351e-01 6.49194907e-01 3.61498520e-01] [8.98186649e-01 3.50805093e-01 8.61498520e-01] [8.98186649e-01 1.49194907e-01 1.38501480e-01] [1.01813351e-01 8.50805093e-01 6.38501480e-01] [8.98186649e-01 3.50805093e-01 6.38501480e-01] [1.01813351e-01 6.49194907e-01 1.38501480e-01] [1.01813351e-01 8.50805093e-01 8.61498520e-01] [8.98186649e-01 1.49194907e-01 3.61498520e-01]] cellpar = Cell([[3.9066363898056866, -1.3591771580457598e-35, 0.0], [6.05360052752674e-35, 1.9787035141145533, 0.0], [0.0, 0.0, 8.606140629115773]]) forces = [[ 8.18102186e-09 -5.99393989e-28 4.34499065e-28] [-8.18102186e-09 7.99191985e-28 0.00000000e+00] [-8.18102186e-09 -1.99797996e-28 0.00000000e+00] [ 8.18102186e-09 -5.49444490e-28 -4.34499065e-28] [ 2.13275050e-09 8.12666680e-09 0.00000000e+00] [-2.13275050e-09 -8.12666680e-09 6.51748597e-28] [-2.13275050e-09 8.12666680e-09 0.00000000e+00] [ 2.13275050e-09 -8.12666680e-09 2.17249532e-28] [ 5.84958567e-09 -7.62765942e-10 3.29693267e-09] [-5.84958567e-09 7.62765942e-10 3.29693267e-09] [-5.84958567e-09 -7.62765942e-10 -3.29693267e-09] [ 5.84958567e-09 7.62765942e-10 -3.29693267e-09] [-5.84958567e-09 7.62765942e-10 -3.29693267e-09] [ 5.84958567e-09 -7.62765942e-10 -3.29693267e-09] [ 5.84958567e-09 7.62765942e-10 3.29693267e-09] [-5.84958567e-09 -7.62765942e-10 3.29693267e-09] [ 2.45693000e-10 1.38346681e-08 5.55391849e-11] [-2.45693000e-10 -1.38346681e-08 5.55391849e-11] [-2.45693000e-10 1.38346681e-08 -5.55391849e-11] [ 2.45693000e-10 -1.38346681e-08 -5.55391849e-11] [-2.45693000e-10 -1.38346681e-08 -5.55391849e-11] [ 2.45693000e-10 1.38346681e-08 -5.55391849e-11] [ 2.45693000e-10 -1.38346681e-08 5.55391849e-11] [-2.45693000e-10 1.38346681e-08 5.55391849e-11] [-3.08833884e-09 -9.86782681e-09 1.99918196e-10] [ 3.08833884e-09 9.86782681e-09 1.99918196e-10] [ 3.08833884e-09 -9.86782681e-09 -1.99918196e-10] [-3.08833884e-09 9.86782681e-09 -1.99918196e-10] [ 3.08833884e-09 9.86782681e-09 -1.99918196e-10] [-3.08833884e-09 -9.86782681e-09 -1.99918196e-10] [-3.08833884e-09 9.86782681e-09 1.99918196e-10] [ 3.08833884e-09 -9.86782681e-09 1.99918196e-10] [ 2.92616439e-09 -2.94859000e-09 9.78871116e-09] [-2.92616439e-09 2.94859000e-09 9.78871116e-09] [-2.92616439e-09 -2.94859000e-09 -9.78871116e-09] [ 2.92616439e-09 2.94859000e-09 -9.78871116e-09] [-2.92616439e-09 2.94859000e-09 -9.78871116e-09] [ 2.92616439e-09 -2.94859000e-09 -9.78871116e-09] [ 2.92616439e-09 2.94859000e-09 9.78871116e-09] [-2.92616439e-09 -2.94859000e-09 9.78871116e-09] [ 2.02731968e-09 -5.72646042e-10 3.20464086e-09] [-2.02731968e-09 5.72646042e-10 3.20464086e-09] [-2.02731968e-09 -5.72646042e-10 -3.20464086e-09] [ 2.02731968e-09 5.72646042e-10 -3.20464086e-09] [-2.02731968e-09 5.72646042e-10 -3.20464086e-09] [ 2.02731968e-09 -5.72646042e-10 -3.20464086e-09] [ 2.02731968e-09 5.72646042e-10 3.20464086e-09] [-2.02731968e-09 -5.72646042e-10 3.20464086e-09] [-4.83363929e-09 -1.90973621e-09 1.09643766e-09] [ 4.83363929e-09 1.90973621e-09 1.09643766e-09] [ 4.83363929e-09 -1.90973621e-09 -1.09643766e-09] [-4.83363929e-09 1.90973621e-09 -1.09643766e-09] [ 4.83363929e-09 1.90973621e-09 -1.09643766e-09] [-4.83363929e-09 -1.90973621e-09 -1.09643766e-09] [-4.83363929e-09 1.90973621e-09 1.09643766e-09] [ 4.83363929e-09 -1.90973621e-09 1.09643766e-09] [ 5.18778160e-09 -6.14589882e-09 8.68998130e-28] [-5.18778160e-09 6.14589882e-09 -1.08624766e-27] [-5.18778160e-09 -6.14589882e-09 8.68998130e-28] [ 5.18778160e-09 6.14589882e-09 -4.34499065e-28] [-1.05287449e-08 9.44033214e-09 0.00000000e+00] [ 1.05287449e-08 -9.44033214e-09 2.17249532e-28] [ 1.05287449e-08 9.44033214e-09 0.00000000e+00] [-1.05287449e-08 -9.44033214e-09 8.68998130e-28] [-4.17364682e-09 -2.06556081e-09 -9.53966795e-09] [ 4.17364682e-09 2.06556081e-09 -9.53966795e-09] [ 4.17364682e-09 -2.06556081e-09 9.53966795e-09] [-4.17364682e-09 2.06556081e-09 9.53966795e-09] [ 4.17364682e-09 2.06556081e-09 9.53966795e-09] [-4.17364682e-09 -2.06556081e-09 9.53966795e-09] [-4.17364682e-09 2.06556081e-09 -9.53966795e-09] [ 4.17364682e-09 -2.06556081e-09 -9.53966795e-09] [ 2.17495180e-09 -5.29516922e-09 -1.68419392e-09] [-2.17495180e-09 5.29516922e-09 -1.68419392e-09] [-2.17495180e-09 -5.29516922e-09 1.68419392e-09] [ 2.17495180e-09 5.29516922e-09 1.68419392e-09] [-2.17495180e-09 5.29516922e-09 1.68419392e-09] [ 2.17495180e-09 -5.29516922e-09 1.68419392e-09] [ 2.17495180e-09 5.29516922e-09 -1.68419392e-09] [-2.17495180e-09 -5.29516922e-09 -1.68419392e-09]] stress = [2.70722165e-09 2.74594492e-09 1.76815807e-09 0.00000000e+00 0.00000000e+00 2.61250231e-29] energy per atom = -33.088059815106405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0