element(s): ['Cl', 'Si'] AFLOW prototype label: A4B_mP20_14_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.0826', '0.52880161', '0.80584899', '128.8101', '0.40050299', '0.067517501', '0.095875337', '0.089862024', '0.93050015', '0.88511586', '0.20324451', '0.064336577', '0.69140272', '0.30180902', '0.65003556', '0.89592141', '0.24872577', '0.92787557', '0.8920299'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Si'] representative atom coordinates = [[0.59949701 0.0675175 0.30462765] [0.91013798 0.93050015 0.20474616] [0.79675549 0.06433658 0.51184179] [0.69819098 0.65003556 0.40588761] [0.75127423 0.92787557 0.35669587]] spacegroup = 14 cell = [[10.4602, 0, 0], [0, 6.9181, 0], [2.3616712388084, 0, 10.274673898464]] ========================================= Step Time Energy fmax BFGS: 0 15:48:28 -76.032003 7.942800 BFGS: 1 15:48:28 -79.756040 2.296104 BFGS: 2 15:48:28 -80.242382 1.302494 BFGS: 3 15:48:28 -80.424060 2.037804 BFGS: 4 15:48:28 -80.657407 2.113539 BFGS: 5 15:48:28 -80.870045 2.246499 BFGS: 6 15:48:28 -81.087216 2.403621 BFGS: 7 15:48:28 -81.309352 2.542493 BFGS: 8 15:48:28 -81.526852 2.686922 BFGS: 9 15:48:28 -81.785828 2.767353 BFGS: 10 15:48:28 -82.065833 2.819075 BFGS: 11 15:48:28 -82.370442 2.848411 BFGS: 12 15:48:28 -82.715023 2.816137 BFGS: 13 15:48:28 -83.069296 2.765182 BFGS: 14 15:48:28 -83.427442 2.709876 BFGS: 15 15:48:28 -83.783208 2.652322 BFGS: 16 15:48:28 -84.139148 2.591398 BFGS: 17 15:48:28 -84.494926 2.528634 BFGS: 18 15:48:28 -84.850147 2.462437 BFGS: 19 15:48:28 -85.204750 2.393331 BFGS: 20 15:48:28 -85.558677 2.321221 BFGS: 21 15:48:28 -85.911865 2.258674 BFGS: 22 15:48:28 -86.264338 2.207708 BFGS: 23 15:48:28 -86.616169 2.152054 BFGS: 24 15:48:28 -86.967405 2.087691 BFGS: 25 15:48:28 -87.317747 2.021475 BFGS: 26 15:48:28 -87.667430 1.941380 BFGS: 27 15:48:28 -88.015182 2.049449 BFGS: 28 15:48:28 -88.360409 2.191152 BFGS: 29 15:48:28 -88.701066 2.531015 BFGS: 30 15:48:28 -89.030859 3.060198 BFGS: 31 15:48:28 -89.341392 3.848854 BFGS: 32 15:48:28 -89.694934 4.149030 BFGS: 33 15:48:28 -90.062678 4.552552 BFGS: 34 15:48:28 -90.430198 4.950001 BFGS: 35 15:48:28 -90.796826 5.351807 BFGS: 36 15:48:28 -91.167718 5.732567 BFGS: 37 15:48:28 -91.544694 6.100985 BFGS: 38 15:48:28 -91.932252 6.452203 BFGS: 39 15:48:28 -92.332654 6.802763 BFGS: 40 15:48:28 -92.752584 7.136268 BFGS: 41 15:48:28 -93.200667 7.448072 BFGS: 42 15:48:28 -93.689339 7.715768 BFGS: 43 15:48:29 -94.232328 7.933929 BFGS: 44 15:48:29 -94.848012 8.070837 BFGS: 45 15:48:29 -95.553757 8.109715 BFGS: 46 15:48:29 -96.365683 8.050796 BFGS: 47 15:48:29 -97.298028 7.890422 BFGS: 48 15:48:29 -98.363431 7.644338 BFGS: 49 15:48:29 -99.570330 7.318873 BFGS: 50 15:48:29 -100.920701 6.926582 BFGS: 51 15:48:29 -102.408405 6.489423 BFGS: 52 15:48:29 -104.025018 6.039903 BFGS: 53 15:48:29 -105.759521 5.615557 BFGS: 54 15:48:29 -107.610636 5.256688 BFGS: 55 15:48:29 -109.586011 4.999323 BFGS: 56 15:48:29 -111.719830 4.882088 BFGS: 57 15:48:29 -113.950445 5.271433 BFGS: 58 15:48:29 -116.258664 5.743066 BFGS: 59 15:48:29 -118.660693 6.216843 BFGS: 60 15:48:29 -121.202966 6.691631 BFGS: 61 15:48:29 -123.920604 7.165366 BFGS: 62 15:48:29 -126.845068 7.769717 BFGS: 63 15:48:29 -129.993416 8.410302 BFGS: 64 15:48:29 -133.366520 9.035577 BFGS: 65 15:48:29 -136.946208 9.636035 BFGS: 66 15:48:29 -140.656804 10.157637 BFGS: 67 15:48:29 -144.355239 10.542513 BFGS: 68 15:48:29 -147.793197 10.729086 BFGS: 69 15:48:29 -151.462848 10.725402 BFGS: 70 15:48:29 -154.686705 10.420551 BFGS: 71 15:48:29 -157.935300 9.945605 BFGS: 72 15:48:29 -161.109703 9.939126 BFGS: 73 15:48:29 -163.864380 9.947979 BFGS: 74 15:48:29 -166.217776 9.886372 BFGS: 75 15:48:29 -168.210534 9.779573 BFGS: 76 15:48:29 -169.916480 9.662341 BFGS: 77 15:48:29 -171.415869 9.553032 BFGS: 78 15:48:29 -172.776991 9.436481 BFGS: 79 15:48:29 -174.058001 9.336914 BFGS: 80 15:48:29 -175.291830 9.242416 BFGS: 81 15:48:29 -176.501301 9.155977 BFGS: 82 15:48:29 -177.700298 9.075517 BFGS: 83 15:48:29 -178.894516 8.993762 BFGS: 84 15:48:29 -180.087005 8.911252 BFGS: 85 15:48:29 -181.279014 8.830834 BFGS: 86 15:48:29 -182.470394 8.752922 BFGS: 87 15:48:29 -183.658524 8.656913 BFGS: 88 15:48:29 -184.844282 8.552697 BFGS: 89 15:48:29 -186.024427 8.444164 BFGS: 90 15:48:29 -187.196709 8.323807 BFGS: 91 15:48:29 -188.360342 8.576536 BFGS: 92 15:48:30 -189.512681 9.175466 BFGS: 93 15:48:30 -190.653215 9.795044 BFGS: 94 15:48:30 -191.781134 10.440718 BFGS: 95 15:48:30 -192.894413 11.108737 BFGS: 96 15:48:30 -193.993707 11.798509 BFGS: 97 15:48:30 -195.076351 12.513631 BFGS: 98 15:48:30 -196.146835 13.255909 BFGS: 99 15:48:30 -197.202404 14.014142 BFGS: 100 15:48:30 -198.246560 14.797838 BFGS: 101 15:48:30 -199.279277 15.599412 BFGS: 102 15:48:30 -200.303585 16.555181 BFGS: 103 15:48:30 -201.321108 17.750934 BFGS: 104 15:48:30 -202.334545 18.980906 BFGS: 105 15:48:30 -203.344156 20.237043 BFGS: 106 15:48:30 -204.353472 21.532962 BFGS: 107 15:48:30 -205.363261 22.851033 BFGS: 108 15:48:30 -206.373368 24.205206 BFGS: 109 15:48:30 -207.384167 25.572788 BFGS: 110 15:48:30 -208.398310 26.980969 BFGS: 111 15:48:30 -209.410036 28.382046 BFGS: 112 15:48:30 -210.423649 29.829445 BFGS: 113 15:48:30 -211.430432 31.253734 BFGS: 114 15:48:30 -212.437632 32.745441 BFGS: 115 15:48:30 -213.427597 34.154977 BFGS: 116 15:48:30 -214.418387 35.657293 BFGS: 117 15:48:30 -215.388788 37.054055 BFGS: 118 15:48:30 -216.355358 38.534761 BFGS: 119 15:48:30 -217.300782 39.921705 BFGS: 120 15:48:30 -218.237800 41.355686 BFGS: 121 15:48:30 -219.160060 42.741514 BFGS: 122 15:48:30 -220.076172 44.150848 BFGS: 123 15:48:30 -220.983370 45.540903 BFGS: 124 15:48:30 -221.887994 46.957620 BFGS: 125 15:48:30 -222.788991 48.379469 BFGS: 126 15:48:30 -223.688621 49.830131 BFGS: 127 15:48:30 -224.585555 51.294839 BFGS: 128 15:48:30 -225.482256 52.787131 BFGS: 129 15:48:30 -226.377799 54.300074 BFGS: 130 15:48:30 -227.272610 55.842161 BFGS: 131 15:48:31 -228.165730 57.403610 BFGS: 132 15:48:31 -229.055963 58.989583 BFGS: 133 15:48:31 -229.942407 60.589731 BFGS: 134 15:48:31 -230.827004 62.231573 BFGS: 135 15:48:31 -231.704473 63.871807 BFGS: 136 15:48:31 -232.578497 65.554857 BFGS: 137 15:48:31 -233.445682 67.230194 BFGS: 138 15:48:31 -234.309103 68.945605 BFGS: 139 15:48:31 -235.167568 70.664248 BFGS: 140 15:48:31 -236.024467 72.433737 BFGS: 141 15:48:31 -236.873199 74.176507 BFGS: 142 15:48:31 -237.724026 75.986486 BFGS: 143 15:48:31 -238.565052 77.757562 BFGS: 144 15:48:31 -239.408964 79.608706 BFGS: 145 15:48:31 -240.241073 81.399488 BFGS: 146 15:48:31 -241.074735 83.270719 BFGS: 147 15:48:31 -241.896438 85.084603 BFGS: 148 15:48:31 -242.717406 86.942405 BFGS: 149 15:48:31 -243.527825 88.766506 BFGS: 150 15:48:31 -244.333217 90.609001 BFGS: 151 15:48:31 -245.127278 92.431515 BFGS: 152 15:48:31 -245.912180 94.246374 BFGS: 153 15:48:31 -246.685164 96.034745 BFGS: 154 15:48:31 -247.450690 97.819604 BFGS: 155 15:48:31 -248.203961 99.567571 BFGS: 156 15:48:31 -248.950881 101.312372 BFGS: 157 15:48:31 -249.685581 103.007746 BFGS: 158 15:48:31 -250.416594 104.712624 BFGS: 159 15:48:31 -251.138828 106.362194 BFGS: 160 15:48:32 -251.859342 108.020553 BFGS: 161 15:48:32 -252.572862 109.631988 BFGS: 162 15:48:32 -253.286524 111.247457 BFGS: 163 15:48:32 -253.992448 112.807652 BFGS: 164 15:48:32 -254.697853 114.362236 BFGS: 165 15:48:32 -255.395864 115.853497 BFGS: 166 15:48:32 -256.094540 117.339758 BFGS: 167 15:48:32 -256.787555 118.760390 BFGS: 168 15:48:32 -257.483207 120.176552 BFGS: 169 15:48:32 -258.177231 121.537271 BFGS: 170 15:48:32 -258.876117 122.902059 BFGS: 171 15:48:32 -259.577480 124.226016 BFGS: 172 15:48:32 -260.286305 125.557445 BFGS: 173 15:48:32 -260.997702 126.872155 BFGS: 174 15:48:32 -261.715961 128.201678 BFGS: 175 15:48:33 -262.438715 129.515055 BFGS: 176 15:48:33 -263.168048 130.837468 BFGS: 177 15:48:33 -263.902286 132.152238 BFGS: 178 15:48:33 -264.643911 133.480946 BFGS: 179 15:48:33 -265.392350 134.793561 BFGS: 180 15:48:33 -266.149964 136.124132 BFGS: 181 15:48:33 -266.913515 137.431996 BFGS: 182 15:48:33 -267.688863 138.762267 BFGS: 183 15:48:33 -268.470799 140.047235 BFGS: 184 15:48:33 -269.266054 141.369482 BFGS: 185 15:48:33 -270.066832 142.622706 BFGS: 186 15:48:33 -270.884793 143.931441 BFGS: 187 15:48:33 -271.708712 145.132962 BFGS: 188 15:48:33 -272.550662 146.408593 BFGS: 189 15:48:33 -273.400223 147.557152 BFGS: 190 15:48:33 -274.276325 148.775926 BFGS: 191 15:48:33 -275.158355 149.865012 BFGS: 192 15:48:33 -276.074141 150.994583 BFGS: 193 15:48:33 -277.011325 152.017015 BFGS: 194 15:48:33 -277.985647 152.997402 BFGS: 195 15:48:34 -278.995880 153.943321 BFGS: 196 15:48:34 -280.043194 154.738743 BFGS: 197 15:48:34 -281.141597 155.582781 BFGS: 198 15:48:34 -282.278277 156.210314 BFGS: 199 15:48:34 -283.480478 156.881680 BFGS: 200 15:48:34 -284.729126 157.347097 BFGS: 201 15:48:34 -286.047761 157.791946 BFGS: 202 15:48:34 -287.406565 158.071650 BFGS: 203 15:48:34 -288.830612 158.316467 BFGS: 204 15:48:34 -290.301154 158.381663 BFGS: 205 15:48:34 -291.833893 158.402696 BFGS: 206 15:48:34 -293.413614 158.202747 BFGS: 207 15:48:35 -295.053829 158.018611 BFGS: 208 15:48:35 -296.747644 157.473178 BFGS: 209 15:48:35 -298.503567 157.094864 BFGS: 210 15:48:35 -300.320075 156.047856 BFGS: 211 15:48:35 -302.195300 155.456005 BFGS: 212 15:48:35 -304.167710 153.894484 BFGS: 213 15:48:35 -306.219140 152.721110 BFGS: 214 15:48:36 -308.428999 150.609119 BFGS: 215 15:48:36 -310.794049 148.468673 BFGS: 216 15:48:36 -313.369685 147.664997 BFGS: 217 15:48:36 -315.996071 152.616919 BFGS: 218 15:48:36 -318.714345 156.712032 BFGS: 219 15:48:36 -321.524055 160.659313 BFGS: 220 15:48:36 -324.598747 163.261231 BFGS: 221 15:48:36 -327.764277 165.548000 BFGS: 222 15:48:36 -331.183361 166.579722 BFGS: 223 15:48:37 -334.617995 167.318206 BFGS: 224 15:48:37 -338.073349 167.218372 BFGS: 225 15:48:37 -341.507312 167.026713 BFGS: 226 15:48:37 -344.804922 166.315446 BFGS: 227 15:48:37 -348.057037 165.600104 BFGS: 228 15:48:37 -351.145796 164.654074 BFGS: 229 15:48:37 -354.160741 163.740153 BFGS: 230 15:48:37 -357.069809 162.743690 BFGS: 231 15:48:37 -359.937833 161.778153 BFGS: 232 15:48:37 -362.765436 160.773670 BFGS: 233 15:48:37 -365.584324 159.784805 BFGS: 234 15:48:37 -368.395289 158.742899 BFGS: 235 15:48:37 -371.207533 157.699868 BFGS: 236 15:48:37 -374.027784 156.586898 BFGS: 237 15:48:38 -376.855465 155.441742 BFGS: 238 15:48:38 -379.680292 154.316149 BFGS: 239 15:48:38 -382.551564 153.105591 BFGS: 240 15:48:38 -385.435987 151.867839 BFGS: 241 15:48:38 -388.358796 150.568683 BFGS: 242 15:48:38 -391.302294 149.240980 BFGS: 243 15:48:38 -394.275136 147.900632 BFGS: 244 15:48:38 -397.270836 146.491767 BFGS: 245 15:48:39 -400.302403 145.068706 BFGS: 246 15:48:39 -403.353972 143.603885 BFGS: 247 15:48:39 -406.438237 142.134697 BFGS: 248 15:48:39 -409.538900 140.600246 BFGS: 249 15:48:39 -412.661593 139.092196 BFGS: 250 15:48:39 -415.807685 137.513606 BFGS: 251 15:48:39 -418.974198 135.946290 BFGS: 252 15:48:39 -422.159000 134.321220 BFGS: 253 15:48:39 -425.344163 132.728389 BFGS: 254 15:48:40 -428.566359 131.047350 BFGS: 255 15:48:40 -431.795740 129.360507 BFGS: 256 15:48:40 -435.041356 127.647798 BFGS: 257 15:48:40 -438.317222 125.889713 BFGS: 258 15:48:40 -441.602087 124.122797 BFGS: 259 15:48:40 -444.921857 122.322993 BFGS: 260 15:48:40 -448.246012 120.466604 BFGS: 261 15:48:40 -451.615754 118.601171 BFGS: 262 15:48:40 -455.015256 116.650430 BFGS: 263 15:48:40 -458.475169 114.665016 BFGS: 264 15:48:41 -461.963868 112.644520 BFGS: 265 15:48:41 -465.536096 110.544615 BFGS: 266 15:48:41 -469.141398 108.437053 BFGS: 267 15:48:41 -472.864836 106.203173 BFGS: 268 15:48:41 -476.630316 103.956522 BFGS: 269 15:48:41 -480.524697 101.581543 BFGS: 270 15:48:41 -484.487391 99.181674 BFGS: 271 15:48:41 -488.629210 96.595006 BFGS: 272 15:48:41 -492.835794 94.050402 BFGS: 273 15:48:41 -497.257783 91.187655 BFGS: 274 15:48:41 -501.735910 88.369994 BFGS: 275 15:48:42 -506.492203 85.142093 BFGS: 276 15:48:42 -511.306736 81.981471 BFGS: 277 15:48:42 -516.439556 78.301195 BFGS: 278 15:48:42 -521.609230 74.735334 BFGS: 279 15:48:42 -527.142529 70.998401 BFGS: 280 15:48:42 -532.666929 68.743923 BFGS: 281 15:48:42 -538.560235 66.119768 BFGS: 282 15:48:42 -544.338216 63.673031 BFGS: 283 15:48:42 -549.969064 61.056122 BFGS: 284 15:48:42 -555.147510 58.746154 BFGS: 285 15:48:42 -560.116237 56.262037 BFGS: 286 15:48:43 -564.736192 53.950127 BFGS: 287 15:48:43 -569.192698 51.473495 BFGS: 288 15:48:43 -573.432931 49.064077 BFGS: 289 15:48:43 -577.579748 46.477349 BFGS: 290 15:48:43 -581.615928 43.840519 BFGS: 291 15:48:43 -585.606766 41.020733 BFGS: 292 15:48:43 -589.289458 38.334835 BFGS: 293 15:48:43 -592.746892 36.780850 BFGS: 294 15:48:43 -595.994928 36.538842 BFGS: 295 15:48:43 -599.074926 36.283064 BFGS: 296 15:48:44 -602.009391 35.976912 BFGS: 297 15:48:44 -604.802578 35.637338 BFGS: 298 15:48:44 -607.482422 35.244507 BFGS: 299 15:48:44 -610.030284 34.801337 BFGS: 300 15:48:44 -612.465968 34.301756 BFGS: 301 15:48:44 -614.778516 33.750239 BFGS: 302 15:48:44 -616.967903 33.141766 BFGS: 303 15:48:44 -619.027683 32.483589 BFGS: 304 15:48:44 -620.963313 31.768854 BFGS: 305 15:48:44 -622.772860 31.007258 BFGS: 306 15:48:44 -624.460507 30.199993 BFGS: 307 15:48:44 -626.037037 29.341031 BFGS: 308 15:48:44 -627.525863 28.424946 BFGS: 309 15:48:44 -628.933685 27.482770 BFGS: 310 15:48:45 -630.312646 26.496602 BFGS: 311 15:48:45 -631.706732 25.482483 BFGS: 312 15:48:45 -633.212512 24.443429 BFGS: 313 15:48:45 -634.888322 23.417143 BFGS: 314 15:48:45 -636.823617 22.459629 BFGS: 315 15:48:45 -638.895139 21.628659 BFGS: 316 15:48:45 -640.881255 20.966401 BFGS: 317 15:48:45 -642.729696 21.252963 BFGS: 318 15:48:45 -644.132038 23.440355 BFGS: 319 15:48:46 -645.563065 25.744393 BFGS: 320 15:48:46 -646.368517 29.104268 BFGS: 321 15:48:46 -647.410614 30.667330 BFGS: 322 15:48:46 -648.683984 31.680434 BFGS: 323 15:48:46 -650.182421 30.667496 BFGS: 324 15:48:46 -652.003476 28.679055 BFGS: 325 15:48:46 -653.908161 26.267987 BFGS: 326 15:48:46 -656.336968 23.479704 BFGS: 327 15:48:46 -658.309872 21.400194 BFGS: 328 15:48:46 -659.969794 19.970765 BFGS: 329 15:48:46 -661.311373 19.060029 BFGS: 330 15:48:47 -662.492124 18.421393 BFGS: 331 15:48:47 -663.585598 17.911577 BFGS: 332 15:48:47 -664.627581 17.458111 BFGS: 333 15:48:47 -665.636733 17.019530 BFGS: 334 15:48:47 -666.621021 16.580993 BFGS: 335 15:48:47 -667.584371 16.125976 BFGS: 336 15:48:47 -668.529634 15.656326 BFGS: 337 15:48:47 -669.453786 15.171375 BFGS: 338 15:48:47 -670.360059 14.665693 BFGS: 339 15:48:47 -671.245434 14.141766 BFGS: 340 15:48:47 -672.107339 13.976034 BFGS: 341 15:48:47 -672.944357 14.249877 BFGS: 342 15:48:47 -673.755205 14.478330 BFGS: 343 15:48:47 -674.534954 14.633743 BFGS: 344 15:48:47 -675.281562 14.724165 BFGS: 345 15:48:47 -675.991044 14.754780 BFGS: 346 15:48:47 -676.659375 14.722325 BFGS: 347 15:48:48 -677.282880 14.616922 BFGS: 348 15:48:48 -677.861535 14.425881 BFGS: 349 15:48:48 -678.389141 14.156626 BFGS: 350 15:48:48 -678.863715 13.819230 BFGS: 351 15:48:48 -679.285939 13.384527 BFGS: 352 15:48:48 -679.647176 12.868073 BFGS: 353 15:48:48 -679.953135 12.284518 BFGS: 354 15:48:48 -680.219532 11.668656 BFGS: 355 15:48:48 -680.470643 10.985020 BFGS: 356 15:48:48 -680.742185 11.391652 BFGS: 357 15:48:48 -681.073533 12.037259 BFGS: 358 15:48:48 -681.503235 12.522035 BFGS: 359 15:48:48 -682.004379 12.755527 BFGS: 360 15:48:48 -682.561082 12.732852 BFGS: 361 15:48:49 -683.151199 12.468190 BFGS: 362 15:48:49 -683.750303 11.977612 BFGS: 363 15:48:49 -684.333820 11.275856 BFGS: 364 15:48:49 -684.874653 10.366202 BFGS: 365 15:48:49 -685.342044 9.214749 BFGS: 366 15:48:49 -685.696105 7.823673 BFGS: 367 15:48:49 -685.857653 6.841260 BFGS: 368 15:48:49 -685.967241 6.431152 BFGS: 369 15:48:49 -686.158407 6.185882 BFGS: 370 15:48:49 -686.250105 6.295201 BFGS: 371 15:48:49 -686.337720 6.432272 BFGS: 372 15:48:49 -686.428460 6.484097 BFGS: 373 15:48:49 -686.534530 6.362635 BFGS: 374 15:48:49 -686.637491 6.168757 BFGS: 375 15:48:49 -686.745837 5.876038 BFGS: 376 15:48:50 -686.858178 5.539183 BFGS: 377 15:48:50 -686.968288 5.030306 BFGS: 378 15:48:50 -687.032393 5.313781 BFGS: 379 15:48:50 -687.064907 5.589690 BFGS: 380 15:48:50 -687.081932 5.631325 BFGS: 381 15:48:50 -687.090755 5.534441 BFGS: 382 15:48:50 -687.108212 5.264151 BFGS: 383 15:48:50 -687.135654 4.774452 BFGS: 384 15:48:50 -687.174194 4.002446 BFGS: 385 15:48:50 -687.208029 3.628067 BFGS: 386 15:48:50 -687.228419 3.525312 BFGS: 387 15:48:50 -687.238148 3.421855 BFGS: 388 15:48:50 -687.243520 3.350984 BFGS: 389 15:48:50 -687.247369 3.314725 BFGS: 390 15:48:51 -687.251552 3.300900 BFGS: 391 15:48:51 -687.259314 3.296843 BFGS: 392 15:48:51 -687.276692 3.296811 BFGS: 393 15:48:51 -687.314962 3.285304 BFGS: 394 15:48:51 -687.382998 3.217869 BFGS: 395 15:48:51 -687.442544 3.104710 BFGS: 396 15:48:51 -687.500498 2.953143 BFGS: 397 15:48:51 -687.555919 2.772279 BFGS: 398 15:48:51 -687.606847 2.573139 BFGS: 399 15:48:51 -687.651577 2.483866 BFGS: 400 15:48:51 -687.688417 2.479724 BFGS: 401 15:48:52 -687.715927 2.482090 BFGS: 402 15:48:52 -687.732675 2.495525 BFGS: 403 15:48:52 -687.737358 2.515751 BFGS: 404 15:48:52 -687.737934 2.522314 BFGS: 405 15:48:52 -687.738759 2.543374 BFGS: 406 15:48:52 -687.739032 2.541769 BFGS: 407 15:48:52 -687.739835 2.543488 BFGS: 408 15:48:52 -687.741385 2.535217 BFGS: 409 15:48:52 -687.745338 2.515179 BFGS: 410 15:48:52 -687.753436 2.462210 BFGS: 411 15:48:52 -687.772389 2.338066 BFGS: 412 15:48:52 -687.806871 2.054100 BFGS: 413 15:48:53 -687.853721 1.942615 BFGS: 414 15:48:53 -687.906744 1.787668 BFGS: 415 15:48:53 -687.965659 1.335090 BFGS: 416 15:48:53 -688.000735 0.602843 BFGS: 417 15:48:53 -688.008842 0.244806 BFGS: 418 15:48:53 -688.011845 0.094650 BFGS: 419 15:48:53 -688.012069 0.035549 BFGS: 420 15:48:53 -688.012103 0.013795 BFGS: 421 15:48:53 -688.012106 0.002707 BFGS: 422 15:48:53 -688.012107 0.001395 BFGS: 423 15:48:53 -688.012107 0.000386 BFGS: 424 15:48:54 -688.012107 0.000138 BFGS: 425 15:48:54 -688.012107 0.000063 BFGS: 426 15:48:54 -688.012107 0.000018 BFGS: 427 15:48:54 -688.012107 0.000003 BFGS: 428 15:48:54 -688.012107 0.000000 BFGS: 429 15:48:54 -688.012107 0.000000 BFGS: 430 15:48:54 -688.012107 0.000000 BFGS: 431 15:48:54 -688.012107 0.000000 BFGS: 432 15:48:54 -688.012107 0.000000 BFGS: 433 15:48:54 -688.012107 0.000000 Minimization converged after 433 steps. Maximum force component: 6.00866518480736e-09 eV/Angstrom Maximum stress component: 3.96895174891003e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Si', 'Si', 'Si', 'Si'] basis = [[0.49686175 0.3769183 0.25493828] [0.50313825 0.8769183 0.24506172] [0.50313825 0.6230817 0.74506172] [0.49686175 0.1230817 0.75493828] [0.09992424 0.8751007 0.04998961] [0.90007576 0.3751007 0.45001039] [0.90007576 0.1248993 0.95001039] [0.09992424 0.6248993 0.54998961] [0.89586054 0.87550814 0.45621817] [0.10413946 0.37550814 0.04378183] [0.10413946 0.12449186 0.54378183] [0.89586054 0.62449186 0.95621817] [0.70501106 0.62471398 0.34710335] [0.29498894 0.12471398 0.15289665] [0.29498894 0.37528602 0.65289665] [0.70501106 0.87528602 0.84710335] [0.70297388 0.12740648 0.34889189] [0.29702612 0.62740648 0.15110811] [0.29702612 0.87259352 0.65110811] [0.70297388 0.37259352 0.84889189]] cellpar = Cell([[5.582064553439992, -3.385600203166561e-17, 2.383525632982906], [-3.260354646973301e-17, 4.047185818636028, 3.805729977670451e-17], [2.4702478931898257, 4.9886488787355916e-17, 6.239698128804032]]) forces = [[ 1.66557366e-09 1.14844529e-09 5.53392759e-09] [-1.66557366e-09 1.14844529e-09 -5.53392759e-09] [-1.66557366e-09 -1.14844529e-09 -5.53392759e-09] [ 1.66557366e-09 -1.14844529e-09 5.53392759e-09] [-2.99510318e-09 -2.66390746e-09 4.15813334e-09] [ 2.99510318e-09 -2.66390746e-09 -4.15813334e-09] [ 2.99510318e-09 2.66390746e-09 -4.15813334e-09] [-2.99510318e-09 2.66390746e-09 4.15813334e-09] [ 2.55352065e-09 -9.72167311e-10 3.14991540e-09] [-2.55352065e-09 -9.72167311e-10 -3.14991540e-09] [-2.55352065e-09 9.72167311e-10 -3.14991540e-09] [ 2.55352065e-09 9.72167311e-10 3.14991540e-09] [ 3.72930738e-10 -2.67855078e-09 -4.74115129e-09] [-3.72930738e-10 -2.67855078e-09 4.74115129e-09] [-3.72930738e-10 2.67855078e-09 4.74115129e-09] [ 3.72930738e-10 2.67855078e-09 -4.74115129e-09] [-1.99301946e-09 3.20069465e-11 -6.00866518e-09] [ 1.99301946e-09 3.20069465e-11 6.00866518e-09] [ 1.99301946e-09 -3.20069465e-11 6.00866518e-09] [-1.99301946e-09 -3.20069465e-11 -6.00866518e-09]] stress = [ 9.36523384e-11 -3.49147985e-10 3.83837430e-11 -3.34625599e-27 -3.96895175e-10 3.10886412e-28] energy per atom = -34.40060534353604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0