element(s): ['Cl'] AFLOW prototype label: A_tP16_138_j Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9051', '0.79965337', '0.34452449', '0.8973264', '0.39507294'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl'] representative atom coordinates = [[0.09452449 0.1473264 0.14507294]] spacegroup = 138 cell = [[10.9051, 0, 0], [0, 10.9051, 0], [0, 0, 8.7203]] ========================================= Step Time Energy fmax BFGS: 0 05:19:14 -44.977717 3.864243 BFGS: 1 05:19:14 -44.827450 4.442391 BFGS: 2 05:19:15 -45.776245 2.497715 BFGS: 3 05:19:15 -46.176538 1.440013 BFGS: 4 05:19:15 -46.617601 2.055843 BFGS: 5 05:19:16 -46.992031 2.977827 BFGS: 6 05:19:16 -47.841056 2.519115 BFGS: 7 05:19:17 -48.690899 2.446247 BFGS: 8 05:19:17 -49.670838 2.363983 BFGS: 9 05:19:17 -50.769139 2.381726 BFGS: 10 05:19:18 -52.025994 2.448575 BFGS: 11 05:19:18 -53.461639 2.590892 BFGS: 12 05:19:19 -55.111812 2.792766 BFGS: 13 05:19:19 -57.013896 3.068629 BFGS: 14 05:19:20 -59.220334 3.462477 BFGS: 15 05:19:20 -61.790890 4.043696 BFGS: 16 05:19:21 -64.800875 4.689174 BFGS: 17 05:19:21 -68.342146 5.410362 BFGS: 18 05:19:21 -72.524941 6.220029 BFGS: 19 05:19:22 -77.474308 7.131158 BFGS: 20 05:19:22 -83.313635 8.154995 BFGS: 21 05:19:23 -90.119449 9.279317 BFGS: 22 05:19:23 -97.833602 10.534112 BFGS: 23 05:19:24 -105.945617 11.853184 BFGS: 24 05:19:25 -113.269662 13.119017 BFGS: 25 05:19:25 -118.753361 14.195103 BFGS: 26 05:19:26 -122.387418 15.052169 BFGS: 27 05:19:26 -124.864983 15.726821 BFGS: 28 05:19:27 -126.767582 16.273839 BFGS: 29 05:19:27 -128.391977 16.731350 BFGS: 30 05:19:28 -129.872526 17.120713 BFGS: 31 05:19:28 -131.270745 17.452879 BFGS: 32 05:19:28 -132.615527 17.732878 BFGS: 33 05:19:29 -133.920247 17.962458 BFGS: 34 05:19:29 -135.190400 18.141714 BFGS: 35 05:19:30 -136.427325 18.270193 BFGS: 36 05:19:30 -137.630238 18.347654 BFGS: 37 05:19:31 -138.797505 18.374555 BFGS: 38 05:19:31 -139.927517 18.352246 BFGS: 39 05:19:32 -141.019685 18.283000 BFGS: 40 05:19:32 -142.073401 18.169435 BFGS: 41 05:19:32 -143.089543 18.014555 BFGS: 42 05:19:33 -144.069809 17.821206 BFGS: 43 05:19:33 -145.017270 17.608384 BFGS: 44 05:19:34 -145.933083 17.345385 BFGS: 45 05:19:34 -146.820450 17.049406 BFGS: 46 05:19:35 -147.681666 16.721070 BFGS: 47 05:19:35 -148.518678 16.360564 BFGS: 48 05:19:35 -149.332998 15.967788 BFGS: 49 05:19:36 -150.125668 15.542494 BFGS: 50 05:19:36 -150.897263 15.084405 BFGS: 51 05:19:37 -151.647930 14.593312 BFGS: 52 05:19:37 -152.377449 14.069143 BFGS: 53 05:19:37 -153.085311 13.512031 BFGS: 54 05:19:38 -153.770808 12.922382 BFGS: 55 05:19:38 -154.433124 12.300960 BFGS: 56 05:19:39 -155.073025 11.681328 BFGS: 57 05:19:39 -155.687274 11.000623 BFGS: 58 05:19:40 -156.276747 10.294438 BFGS: 59 05:19:41 -156.840858 9.565878 BFGS: 60 05:19:41 -157.379818 8.819656 BFGS: 61 05:19:42 -157.894577 8.062074 BFGS: 62 05:19:42 -158.386969 7.301182 BFGS: 63 05:19:43 -158.859882 6.546842 BFGS: 64 05:19:43 -159.317320 5.810474 BFGS: 65 05:19:43 -159.764727 5.506117 BFGS: 66 05:19:44 -160.207202 5.377734 BFGS: 67 05:19:44 -160.649469 5.221386 BFGS: 68 05:19:45 -161.094599 5.038252 BFGS: 69 05:19:45 -161.543609 4.832102 BFGS: 70 05:19:46 -161.995135 4.609334 BFGS: 71 05:19:46 -162.450212 4.368969 BFGS: 72 05:19:47 -162.913316 4.118322 BFGS: 73 05:19:47 -163.389197 3.859960 BFGS: 74 05:19:48 -163.883356 3.597311 BFGS: 75 05:19:49 -164.401226 3.334791 BFGS: 76 05:19:49 -164.948094 3.079389 BFGS: 77 05:19:50 -165.528707 2.841386 BFGS: 78 05:19:50 -166.147131 2.634940 BFGS: 79 05:19:51 -166.806627 2.477363 BFGS: 80 05:19:51 -167.509704 2.386243 BFGS: 81 05:19:52 -168.258248 2.374062 BFGS: 82 05:19:52 -169.053745 2.442796 BFGS: 83 05:19:53 -169.897502 2.872703 BFGS: 84 05:19:53 -170.790814 3.414304 BFGS: 85 05:19:54 -171.735043 3.984950 BFGS: 86 05:19:54 -172.731583 4.574928 BFGS: 87 05:19:55 -173.781744 5.176352 BFGS: 88 05:19:55 -174.886597 5.783202 BFGS: 89 05:19:56 -176.046797 6.391104 BFGS: 90 05:19:56 -177.262434 6.996962 BFGS: 91 05:19:57 -178.532879 7.598518 BFGS: 92 05:19:58 -179.856647 8.193919 BFGS: 93 05:19:58 -181.231245 8.781323 BFGS: 94 05:19:59 -182.653009 9.358564 BFGS: 95 05:19:59 -184.116902 9.922881 BFGS: 96 05:20:00 -185.616318 10.470710 BFGS: 97 05:20:00 -187.142862 10.997537 BFGS: 98 05:20:01 -188.686168 11.497826 BFGS: 99 05:20:02 -190.233749 11.965015 BFGS: 100 05:20:02 -191.771012 12.391455 BFGS: 101 05:20:03 -193.280569 12.767617 BFGS: 102 05:20:03 -194.751938 13.087539 BFGS: 103 05:20:03 -196.172412 13.354233 BFGS: 104 05:20:04 -197.527395 13.554404 BFGS: 105 05:20:04 -198.804102 13.677292 BFGS: 106 05:20:05 -199.992376 13.719930 BFGS: 107 05:20:06 -201.085454 13.679742 BFGS: 108 05:20:06 -202.080971 13.558965 BFGS: 109 05:20:07 -202.981363 13.360916 BFGS: 110 05:20:07 -203.792860 13.097140 BFGS: 111 05:20:08 -204.524233 12.776119 BFGS: 112 05:20:08 -205.186582 12.409259 BFGS: 113 05:20:09 -205.793427 12.114847 BFGS: 114 05:20:09 -206.357155 11.698682 BFGS: 115 05:20:10 -206.884367 11.273714 BFGS: 116 05:20:10 -207.383908 10.853820 BFGS: 117 05:20:11 -207.862381 10.436711 BFGS: 118 05:20:11 -208.325444 10.039769 BFGS: 119 05:20:12 -208.777489 9.665633 BFGS: 120 05:20:12 -209.222835 9.322790 BFGS: 121 05:20:13 -209.664462 9.011379 BFGS: 122 05:20:14 -210.104662 8.735930 BFGS: 123 05:20:14 -210.545700 8.497707 BFGS: 124 05:20:15 -210.989380 8.296707 BFGS: 125 05:20:15 -211.437046 8.131714 BFGS: 126 05:20:16 -211.889431 7.999678 BFGS: 127 05:20:16 -212.345518 7.890548 BFGS: 128 05:20:17 -212.809091 7.817967 BFGS: 129 05:20:17 -213.283424 7.778972 BFGS: 130 05:20:18 -213.772186 7.778114 BFGS: 131 05:20:18 -214.278959 7.817318 BFGS: 132 05:20:19 -214.807346 7.899221 BFGS: 133 05:20:19 -215.360837 8.025826 BFGS: 134 05:20:20 -215.942761 8.198664 BFGS: 135 05:20:20 -216.556221 8.418551 BFGS: 136 05:20:21 -217.204054 8.685558 BFGS: 137 05:20:21 -217.888789 8.999011 BFGS: 138 05:20:22 -218.612624 9.357546 BFGS: 139 05:20:22 -219.377396 9.759191 BFGS: 140 05:20:23 -220.184566 10.201441 BFGS: 141 05:20:23 -221.036403 10.703156 BFGS: 142 05:20:24 -221.933199 11.220651 BFGS: 143 05:20:24 -222.874148 11.765946 BFGS: 144 05:20:25 -223.859624 12.385222 BFGS: 145 05:20:25 -224.892874 13.000255 BFGS: 146 05:20:26 -225.970530 13.613757 BFGS: 147 05:20:26 -227.090243 14.238546 BFGS: 148 05:20:27 -228.250814 14.869693 BFGS: 149 05:20:27 -229.450628 15.500826 BFGS: 150 05:20:28 -230.687782 16.125207 BFGS: 151 05:20:29 -231.960063 16.735577 BFGS: 152 05:20:29 -233.264943 17.324076 BFGS: 153 05:20:30 -234.599636 17.927076 BFGS: 154 05:20:30 -235.962916 18.443974 BFGS: 155 05:20:31 -237.349365 18.914036 BFGS: 156 05:20:31 -238.754561 19.323184 BFGS: 157 05:20:32 -240.173887 19.659199 BFGS: 158 05:20:32 -241.602128 19.908573 BFGS: 159 05:20:33 -243.033396 20.056413 BFGS: 160 05:20:33 -244.460987 20.086229 BFGS: 161 05:20:34 -245.878768 19.982491 BFGS: 162 05:20:34 -247.280712 19.728365 BFGS: 163 05:20:35 -248.659506 19.303041 BFGS: 164 05:20:35 -250.006681 18.683376 BFGS: 165 05:20:36 -251.312492 17.843556 BFGS: 166 05:20:36 -252.565785 16.754729 BFGS: 167 05:20:37 -253.753845 15.384647 BFGS: 168 05:20:37 -254.862242 13.697301 BFGS: 169 05:20:38 -255.874684 11.652588 BFGS: 170 05:20:38 -256.772922 9.206108 BFGS: 171 05:20:38 -257.536831 6.309329 BFGS: 172 05:20:39 -258.145058 5.172212 BFGS: 173 05:20:39 -258.577833 4.555813 BFGS: 174 05:20:40 -258.834311 5.496627 BFGS: 175 05:20:40 -258.967040 6.364783 BFGS: 176 05:20:41 -259.302908 6.570001 BFGS: 177 05:20:41 -259.577252 5.396286 BFGS: 178 05:20:42 -259.781083 3.554980 BFGS: 179 05:20:42 -259.908560 1.301925 BFGS: 180 05:20:43 -259.978575 1.167637 BFGS: 181 05:20:43 -260.032486 1.890197 BFGS: 182 05:20:44 -260.118369 2.891669 BFGS: 183 05:20:44 -260.196672 3.135708 BFGS: 184 05:20:45 -260.266870 2.995692 BFGS: 185 05:20:45 -260.333453 2.689579 BFGS: 186 05:20:46 -260.399030 2.419999 BFGS: 187 05:20:46 -260.463318 2.188067 BFGS: 188 05:20:46 -260.530630 2.052993 BFGS: 189 05:20:47 -260.600294 2.005019 BFGS: 190 05:20:47 -260.675823 2.097458 BFGS: 191 05:20:48 -260.756867 2.163063 BFGS: 192 05:20:49 -260.840326 2.228704 BFGS: 193 05:20:49 -260.930344 2.296512 BFGS: 194 05:20:50 -261.028473 2.362627 BFGS: 195 05:20:50 -261.135465 2.425836 BFGS: 196 05:20:51 -261.251669 2.485696 BFGS: 197 05:20:51 -261.377192 2.542118 BFGS: 198 05:20:52 -261.511995 2.595192 BFGS: 199 05:20:52 -261.655945 2.645109 BFGS: 200 05:20:53 -261.808859 2.692111 BFGS: 201 05:20:53 -261.970533 2.736461 BFGS: 202 05:20:54 -262.140757 2.778429 BFGS: 203 05:20:54 -262.319332 2.818279 BFGS: 204 05:20:55 -262.506070 2.856262 BFGS: 205 05:20:56 -262.700807 2.892618 BFGS: 206 05:20:56 -262.903399 2.927575 BFGS: 207 05:20:57 -263.113725 2.961346 BFGS: 208 05:20:57 -263.331690 2.994136 BFGS: 209 05:20:58 -263.557224 3.026138 BFGS: 210 05:20:59 -263.790281 3.057540 BFGS: 211 05:20:59 -264.030839 3.088521 BFGS: 212 05:21:00 -264.278903 3.119257 BFGS: 213 05:21:00 -264.534498 3.149920 BFGS: 214 05:21:01 -264.799104 3.192558 BFGS: 215 05:21:01 -265.072055 3.224714 BFGS: 216 05:21:02 -265.352648 3.256906 BFGS: 217 05:21:03 -265.641097 3.289395 BFGS: 218 05:21:03 -265.937582 3.322506 BFGS: 219 05:21:04 -266.245137 3.424743 BFGS: 220 05:21:04 -266.567044 3.462371 BFGS: 221 05:21:05 -266.897612 3.500240 BFGS: 222 05:21:06 -267.237204 3.539353 BFGS: 223 05:21:06 -267.587874 3.628841 BFGS: 224 05:21:07 -267.951905 3.674418 BFGS: 225 05:21:08 -268.327443 3.716382 BFGS: 226 05:21:08 -268.713193 3.765664 BFGS: 227 05:21:09 -269.109665 3.817033 BFGS: 228 05:21:09 -269.517379 3.870708 BFGS: 229 05:21:10 -269.936840 3.927170 BFGS: 230 05:21:11 -270.368562 3.986791 BFGS: 231 05:21:11 -270.813082 4.049881 BFGS: 232 05:21:12 -271.270963 4.116720 BFGS: 233 05:21:12 -271.742803 4.187574 BFGS: 234 05:21:13 -272.230159 4.281300 BFGS: 235 05:21:13 -272.733031 4.358305 BFGS: 236 05:21:14 -273.252006 4.442018 BFGS: 237 05:21:15 -273.792759 4.593817 BFGS: 238 05:21:16 -274.353413 4.688160 BFGS: 239 05:21:16 -274.932504 4.791045 BFGS: 240 05:21:17 -275.530841 4.899754 BFGS: 241 05:21:17 -276.149340 5.014483 BFGS: 242 05:21:18 -276.788949 5.135634 BFGS: 243 05:21:19 -277.450645 5.264124 BFGS: 244 05:21:19 -278.135693 5.398644 BFGS: 245 05:21:20 -278.845186 5.578339 BFGS: 246 05:21:21 -279.586285 5.800229 BFGS: 247 05:21:22 -280.355874 5.942315 BFGS: 248 05:21:22 -281.153995 6.108895 BFGS: 249 05:21:23 -281.981244 6.285993 BFGS: 250 05:21:24 -282.840497 6.512402 BFGS: 251 05:21:25 -283.733596 6.707153 BFGS: 252 05:21:25 -284.660276 6.913600 BFGS: 253 05:21:26 -285.621935 7.131086 BFGS: 254 05:21:27 -286.620125 7.359768 BFGS: 255 05:21:28 -287.656495 7.599996 BFGS: 256 05:21:29 -288.732779 7.852191 BFGS: 257 05:21:29 -289.850795 8.116813 BFGS: 258 05:21:30 -291.012921 8.470185 BFGS: 259 05:21:31 -292.226873 8.756411 BFGS: 260 05:21:32 -293.489332 9.061342 BFGS: 261 05:21:32 -294.802100 9.381828 BFGS: 262 05:21:33 -296.167372 9.717762 BFGS: 263 05:21:34 -297.589252 10.091073 BFGS: 264 05:21:34 -299.068061 10.457191 BFGS: 265 05:21:35 -300.607181 10.841681 BFGS: 266 05:21:36 -302.209185 11.244202 BFGS: 267 05:21:37 -303.876881 11.665105 BFGS: 268 05:21:37 -305.613235 12.104919 BFGS: 269 05:21:38 -307.421361 12.564239 BFGS: 270 05:21:39 -309.305004 13.061863 BFGS: 271 05:21:40 -311.268577 13.617737 BFGS: 272 05:21:40 -313.315347 14.135692 BFGS: 273 05:21:41 -315.450734 14.674143 BFGS: 274 05:21:42 -317.676141 15.240279 BFGS: 275 05:21:43 -319.995073 15.830026 BFGS: 276 05:21:44 -322.411549 16.443487 BFGS: 277 05:21:45 -324.931393 17.105024 BFGS: 278 05:21:46 -327.564246 17.833885 BFGS: 279 05:21:46 -330.309864 18.515242 BFGS: 280 05:21:47 -333.171457 19.229024 BFGS: 281 05:21:48 -336.154088 19.991255 BFGS: 282 05:21:48 -339.261654 20.753639 BFGS: 283 05:21:49 -342.498569 21.556582 BFGS: 284 05:21:50 -345.869616 22.378405 BFGS: 285 05:21:51 -349.379200 23.270796 BFGS: 286 05:21:51 -353.034007 24.109314 BFGS: 287 05:21:52 -356.838904 25.043886 BFGS: 288 05:21:53 -360.800029 25.948086 BFGS: 289 05:21:54 -364.914246 26.841024 BFGS: 290 05:21:54 -369.185956 27.781888 BFGS: 291 05:21:55 -373.620102 28.776997 BFGS: 292 05:21:56 -378.205288 29.655985 BFGS: 293 05:21:57 -382.951319 30.527429 BFGS: 294 05:21:57 -387.852578 31.374067 BFGS: 295 05:21:58 -392.903347 32.180747 BFGS: 296 05:21:59 -398.096105 32.930605 BFGS: 297 05:21:59 -403.420619 33.603897 BFGS: 298 05:22:00 -408.864090 34.219762 BFGS: 299 05:22:01 -414.410973 34.662923 BFGS: 300 05:22:01 -420.038362 34.984613 BFGS: 301 05:22:02 -425.716182 35.114239 BFGS: 302 05:22:03 -431.405071 34.947166 BFGS: 303 05:22:04 -437.063370 34.478617 BFGS: 304 05:22:05 -442.632491 33.640029 BFGS: 305 05:22:05 -448.043715 32.386534 BFGS: 306 05:22:06 -453.225825 30.653608 BFGS: 307 05:22:07 -458.071167 28.231622 BFGS: 308 05:22:07 -462.465857 25.010573 BFGS: 309 05:22:08 -466.265203 20.819568 BFGS: 310 05:22:09 -469.312568 15.536731 BFGS: 311 05:22:10 -471.413736 8.954107 BFGS: 312 05:22:11 -472.347808 0.988635 BFGS: 313 05:22:12 -472.382764 0.962636 BFGS: 314 05:22:13 -472.392881 1.011799 BFGS: 315 05:22:14 -472.427015 0.436841 BFGS: 316 05:22:15 -472.428441 0.185898 BFGS: 317 05:22:16 -472.429048 0.015626 BFGS: 318 05:22:16 -472.429061 0.006260 BFGS: 319 05:22:17 -472.429062 0.000351 BFGS: 320 05:22:18 -472.429062 0.000016 BFGS: 321 05:22:19 -472.429062 0.000004 BFGS: 322 05:22:19 -472.429062 0.000001 BFGS: 323 05:22:20 -472.429062 0.000000 BFGS: 324 05:22:21 -472.429062 0.000000 BFGS: 325 05:22:22 -472.429062 0.000000 Minimization converged after 325 steps. Maximum force component: 2.1943836663330993e-09 eV/Angstrom Maximum stress component: 6.228855384941851e-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'] basis = [[9.96357637e-14 2.34417952e-01 1.25000000e-01] [1.00000000e+00 7.65582048e-01 1.25000000e-01] [2.65582048e-01 5.00000000e-01 6.25000000e-01] [7.34417952e-01 5.00000000e-01 6.25000000e-01] [5.00000000e-01 7.34417952e-01 8.75000000e-01] [5.00000000e-01 2.65582048e-01 8.75000000e-01] [2.34417952e-01 9.97735909e-14 3.75000000e-01] [7.65582048e-01 1.00000000e+00 3.75000000e-01] [5.00000000e-01 2.65582048e-01 3.75000000e-01] [5.00000000e-01 7.34417952e-01 3.75000000e-01] [2.34417952e-01 1.00000000e+00 8.75000000e-01] [7.65582048e-01 9.97730471e-14 8.75000000e-01] [9.96369231e-14 7.65582048e-01 6.25000000e-01] [1.00000000e+00 2.34417952e-01 6.25000000e-01] [2.65582048e-01 5.00000000e-01 1.25000000e-01] [7.34417952e-01 5.00000000e-01 1.25000000e-01]] cellpar = Cell([[5.139990859290983, -5.014965058515982e-35, 2.3541318649142875e-35], [-1.5252281989948658e-35, 5.139990859291018, 7.699372916181697e-17], [2.1121021340203264e-35, 4.494927602742373e-17, 3.9452769149409774]]) forces = [[-3.28269545e-10 2.19438367e-09 -3.16671243e-10] [ 3.28269545e-10 -2.19438367e-09 -3.16671243e-10] [-2.19438367e-09 -3.28269545e-10 -3.16671243e-10] [ 2.19438367e-09 3.28269545e-10 -3.16671243e-10] [ 3.28269545e-10 2.19438367e-09 3.16671243e-10] [-3.28269545e-10 -2.19438367e-09 3.16671243e-10] [ 2.19438367e-09 -3.28269545e-10 3.16671243e-10] [-2.19438367e-09 3.28269545e-10 3.16671243e-10] [ 3.28269545e-10 -2.19438367e-09 3.16671243e-10] [-3.28269545e-10 2.19438367e-09 3.16671243e-10] [ 2.19438367e-09 3.28269545e-10 3.16671243e-10] [-2.19438367e-09 -3.28269545e-10 3.16671243e-10] [-3.28269545e-10 -2.19438367e-09 -3.16671243e-10] [ 3.28269545e-10 2.19438367e-09 -3.16671243e-10] [-2.19438367e-09 3.28269545e-10 -3.16671243e-10] [ 2.19438367e-09 -3.28269545e-10 -3.16671243e-10]] stress = [-1.60853796e-10 -1.60853796e-10 -6.22885538e-10 7.42126048e-26 -1.10347820e-45 2.07558094e-61] energy per atom = -29.52681636163977 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP16_138_j, while relaxed is A_tI8_139_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.