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 17:38:54 -44.977717 3.864243 BFGS: 1 17:38:54 -44.827450 4.442391 BFGS: 2 17:38:55 -45.776245 2.497715 BFGS: 3 17:38:55 -46.176538 1.440013 BFGS: 4 17:38:55 -46.617601 2.055843 BFGS: 5 17:38:55 -46.992031 2.977827 BFGS: 6 17:38:56 -47.841056 2.519115 BFGS: 7 17:38:56 -48.690899 2.446247 BFGS: 8 17:38:56 -49.670838 2.363983 BFGS: 9 17:38:56 -50.769139 2.381726 BFGS: 10 17:38:57 -52.025994 2.448575 BFGS: 11 17:38:57 -53.461639 2.590892 BFGS: 12 17:38:57 -55.111812 2.792766 BFGS: 13 17:38:57 -57.013896 3.068629 BFGS: 14 17:38:57 -59.220334 3.462477 BFGS: 15 17:38:57 -61.790890 4.043696 BFGS: 16 17:38:58 -64.800875 4.689174 BFGS: 17 17:38:58 -68.342146 5.410362 BFGS: 18 17:38:58 -72.524941 6.220029 BFGS: 19 17:38:58 -77.474308 7.131158 BFGS: 20 17:38:58 -83.313635 8.154995 BFGS: 21 17:38:59 -90.119449 9.279317 BFGS: 22 17:38:59 -97.833602 10.534112 BFGS: 23 17:38:59 -105.945617 11.853184 BFGS: 24 17:39:00 -113.269662 13.119017 BFGS: 25 17:39:00 -118.753361 14.195103 BFGS: 26 17:39:01 -122.387418 15.052169 BFGS: 27 17:39:01 -124.864983 15.726821 BFGS: 28 17:39:01 -126.767582 16.273839 BFGS: 29 17:39:01 -128.391977 16.731350 BFGS: 30 17:39:01 -129.872526 17.120713 BFGS: 31 17:39:02 -131.270745 17.452879 BFGS: 32 17:39:02 -132.615527 17.732878 BFGS: 33 17:39:02 -133.920247 17.962458 BFGS: 34 17:39:02 -135.190400 18.141714 BFGS: 35 17:39:02 -136.427325 18.270193 BFGS: 36 17:39:03 -137.630238 18.347654 BFGS: 37 17:39:03 -138.797505 18.374555 BFGS: 38 17:39:03 -139.927517 18.352246 BFGS: 39 17:39:04 -141.019685 18.283000 BFGS: 40 17:39:04 -142.073401 18.169435 BFGS: 41 17:39:04 -143.089543 18.014555 BFGS: 42 17:39:04 -144.069809 17.821206 BFGS: 43 17:39:04 -145.017270 17.608384 BFGS: 44 17:39:05 -145.933083 17.345385 BFGS: 45 17:39:05 -146.820450 17.049406 BFGS: 46 17:39:05 -147.681666 16.721070 BFGS: 47 17:39:06 -148.518678 16.360564 BFGS: 48 17:39:06 -149.332998 15.967788 BFGS: 49 17:39:06 -150.125668 15.542494 BFGS: 50 17:39:06 -150.897263 15.084405 BFGS: 51 17:39:07 -151.647930 14.593312 BFGS: 52 17:39:07 -152.377449 14.069143 BFGS: 53 17:39:07 -153.085311 13.512031 BFGS: 54 17:39:08 -153.770808 12.922382 BFGS: 55 17:39:08 -154.433124 12.300960 BFGS: 56 17:39:08 -155.073025 11.681328 BFGS: 57 17:39:09 -155.687274 11.000623 BFGS: 58 17:39:09 -156.276747 10.294438 BFGS: 59 17:39:09 -156.840858 9.565878 BFGS: 60 17:39:09 -157.379818 8.819656 BFGS: 61 17:39:10 -157.894577 8.062074 BFGS: 62 17:39:10 -158.386969 7.301182 BFGS: 63 17:39:10 -158.859882 6.546842 BFGS: 64 17:39:10 -159.317320 5.810474 BFGS: 65 17:39:10 -159.764727 5.506117 BFGS: 66 17:39:11 -160.207202 5.377734 BFGS: 67 17:39:11 -160.649469 5.221386 BFGS: 68 17:39:11 -161.094599 5.038252 BFGS: 69 17:39:12 -161.543609 4.832102 BFGS: 70 17:39:12 -161.995135 4.609334 BFGS: 71 17:39:12 -162.450212 4.368969 BFGS: 72 17:39:12 -162.913316 4.118322 BFGS: 73 17:39:13 -163.389197 3.859960 BFGS: 74 17:39:13 -163.883356 3.597311 BFGS: 75 17:39:13 -164.401226 3.334791 BFGS: 76 17:39:13 -164.948094 3.079389 BFGS: 77 17:39:14 -165.528707 2.841386 BFGS: 78 17:39:14 -166.147131 2.634940 BFGS: 79 17:39:14 -166.806627 2.477363 BFGS: 80 17:39:15 -167.509704 2.386243 BFGS: 81 17:39:15 -168.258248 2.374062 BFGS: 82 17:39:15 -169.053745 2.442796 BFGS: 83 17:39:16 -169.897502 2.872703 BFGS: 84 17:39:16 -170.790814 3.414304 BFGS: 85 17:39:16 -171.735043 3.984950 BFGS: 86 17:39:17 -172.731583 4.574928 BFGS: 87 17:39:17 -173.781744 5.176352 BFGS: 88 17:39:18 -174.886597 5.783202 BFGS: 89 17:39:18 -176.046797 6.391104 BFGS: 90 17:39:18 -177.262434 6.996962 BFGS: 91 17:39:18 -178.532879 7.598518 BFGS: 92 17:39:19 -179.856647 8.193919 BFGS: 93 17:39:19 -181.231245 8.781323 BFGS: 94 17:39:19 -182.653009 9.358564 BFGS: 95 17:39:19 -184.116902 9.922881 BFGS: 96 17:39:20 -185.616318 10.470710 BFGS: 97 17:39:20 -187.142862 10.997537 BFGS: 98 17:39:20 -188.686168 11.497826 BFGS: 99 17:39:21 -190.233749 11.965015 BFGS: 100 17:39:21 -191.771012 12.391455 BFGS: 101 17:39:21 -193.280569 12.767617 BFGS: 102 17:39:22 -194.751938 13.087539 BFGS: 103 17:39:22 -196.172412 13.354233 BFGS: 104 17:39:22 -197.527395 13.554404 BFGS: 105 17:39:22 -198.804102 13.677292 BFGS: 106 17:39:23 -199.992376 13.719930 BFGS: 107 17:39:23 -201.085454 13.679742 BFGS: 108 17:39:23 -202.080971 13.558965 BFGS: 109 17:39:24 -202.981363 13.360916 BFGS: 110 17:39:24 -203.792860 13.097140 BFGS: 111 17:39:24 -204.524233 12.776119 BFGS: 112 17:39:25 -205.186582 12.409259 BFGS: 113 17:39:25 -205.793427 12.114847 BFGS: 114 17:39:25 -206.357155 11.698682 BFGS: 115 17:39:25 -206.884367 11.273714 BFGS: 116 17:39:26 -207.383908 10.853820 BFGS: 117 17:39:26 -207.862381 10.436711 BFGS: 118 17:39:26 -208.325444 10.039769 BFGS: 119 17:39:27 -208.777489 9.665633 BFGS: 120 17:39:27 -209.222835 9.322790 BFGS: 121 17:39:27 -209.664462 9.011379 BFGS: 122 17:39:28 -210.104662 8.735930 BFGS: 123 17:39:28 -210.545700 8.497707 BFGS: 124 17:39:28 -210.989380 8.296707 BFGS: 125 17:39:28 -211.437046 8.131714 BFGS: 126 17:39:28 -211.889431 7.999678 BFGS: 127 17:39:28 -212.345518 7.890548 BFGS: 128 17:39:29 -212.809091 7.817967 BFGS: 129 17:39:29 -213.283424 7.778972 BFGS: 130 17:39:29 -213.772186 7.778114 BFGS: 131 17:39:30 -214.278959 7.817318 BFGS: 132 17:39:30 -214.807346 7.899221 BFGS: 133 17:39:30 -215.360837 8.025826 BFGS: 134 17:39:30 -215.942761 8.198664 BFGS: 135 17:39:30 -216.556221 8.418551 BFGS: 136 17:39:31 -217.204054 8.685558 BFGS: 137 17:39:31 -217.888789 8.999011 BFGS: 138 17:39:31 -218.612624 9.357546 BFGS: 139 17:39:32 -219.377396 9.759191 BFGS: 140 17:39:32 -220.184566 10.201441 BFGS: 141 17:39:32 -221.036403 10.703156 BFGS: 142 17:39:32 -221.933199 11.220651 BFGS: 143 17:39:32 -222.874148 11.765946 BFGS: 144 17:39:33 -223.859624 12.385222 BFGS: 145 17:39:33 -224.892874 13.000255 BFGS: 146 17:39:33 -225.970530 13.613757 BFGS: 147 17:39:33 -227.090243 14.238546 BFGS: 148 17:39:33 -228.250814 14.869693 BFGS: 149 17:39:33 -229.450628 15.500826 BFGS: 150 17:39:34 -230.687782 16.125207 BFGS: 151 17:39:34 -231.960063 16.735577 BFGS: 152 17:39:34 -233.264943 17.324076 BFGS: 153 17:39:34 -234.599636 17.927076 BFGS: 154 17:39:34 -235.962916 18.443974 BFGS: 155 17:39:34 -237.349365 18.914036 BFGS: 156 17:39:34 -238.754561 19.323184 BFGS: 157 17:39:34 -240.173887 19.659199 BFGS: 158 17:39:34 -241.602128 19.908573 BFGS: 159 17:39:34 -243.033396 20.056413 BFGS: 160 17:39:34 -244.460987 20.086229 BFGS: 161 17:39:34 -245.878768 19.982491 BFGS: 162 17:39:35 -247.280712 19.728365 BFGS: 163 17:39:35 -248.659506 19.303041 BFGS: 164 17:39:35 -250.006681 18.683376 BFGS: 165 17:39:36 -251.312492 17.843556 BFGS: 166 17:39:36 -252.565785 16.754729 BFGS: 167 17:39:36 -253.753845 15.384647 BFGS: 168 17:39:36 -254.862242 13.697301 BFGS: 169 17:39:36 -255.874684 11.652588 BFGS: 170 17:39:37 -256.772922 9.206108 BFGS: 171 17:39:37 -257.536831 6.309329 BFGS: 172 17:39:37 -258.145058 5.172212 BFGS: 173 17:39:37 -258.577833 4.555813 BFGS: 174 17:39:37 -258.834311 5.496627 BFGS: 175 17:39:38 -258.967040 6.364783 BFGS: 176 17:39:38 -259.302908 6.570001 BFGS: 177 17:39:38 -259.577252 5.396286 BFGS: 178 17:39:38 -259.781083 3.554980 BFGS: 179 17:39:39 -259.908560 1.301925 BFGS: 180 17:39:39 -259.978575 1.167637 BFGS: 181 17:39:39 -260.032486 1.890197 BFGS: 182 17:39:39 -260.118369 2.891669 BFGS: 183 17:39:39 -260.196672 3.135708 BFGS: 184 17:39:40 -260.266870 2.995692 BFGS: 185 17:39:40 -260.333453 2.689579 BFGS: 186 17:39:40 -260.399030 2.419999 BFGS: 187 17:39:40 -260.463318 2.188067 BFGS: 188 17:39:40 -260.530630 2.052993 BFGS: 189 17:39:40 -260.600294 2.005019 BFGS: 190 17:39:41 -260.675823 2.097458 BFGS: 191 17:39:41 -260.756867 2.163063 BFGS: 192 17:39:41 -260.840326 2.228704 BFGS: 193 17:39:41 -260.930344 2.296512 BFGS: 194 17:39:41 -261.028473 2.362627 BFGS: 195 17:39:41 -261.135465 2.425836 BFGS: 196 17:39:42 -261.251669 2.485696 BFGS: 197 17:39:42 -261.377192 2.542118 BFGS: 198 17:39:42 -261.511995 2.595192 BFGS: 199 17:39:42 -261.655945 2.645109 BFGS: 200 17:39:42 -261.808859 2.692111 BFGS: 201 17:39:43 -261.970533 2.736461 BFGS: 202 17:39:43 -262.140757 2.778429 BFGS: 203 17:39:43 -262.319332 2.818279 BFGS: 204 17:39:43 -262.506070 2.856262 BFGS: 205 17:39:43 -262.700807 2.892618 BFGS: 206 17:39:43 -262.903399 2.927575 BFGS: 207 17:39:43 -263.113725 2.961346 BFGS: 208 17:39:43 -263.331690 2.994136 BFGS: 209 17:39:43 -263.557224 3.026138 BFGS: 210 17:39:43 -263.790281 3.057540 BFGS: 211 17:39:43 -264.030839 3.088521 BFGS: 212 17:39:44 -264.278903 3.119257 BFGS: 213 17:39:44 -264.534498 3.149920 BFGS: 214 17:39:44 -264.799104 3.192558 BFGS: 215 17:39:44 -265.072055 3.224714 BFGS: 216 17:39:44 -265.352648 3.256906 BFGS: 217 17:39:45 -265.641097 3.289395 BFGS: 218 17:39:45 -265.937582 3.322506 BFGS: 219 17:39:45 -266.245137 3.424743 BFGS: 220 17:39:45 -266.567044 3.462371 BFGS: 221 17:39:46 -266.897612 3.500240 BFGS: 222 17:39:46 -267.237204 3.539353 BFGS: 223 17:39:46 -267.587874 3.628841 BFGS: 224 17:39:46 -267.951905 3.674418 BFGS: 225 17:39:46 -268.327443 3.716382 BFGS: 226 17:39:46 -268.713193 3.765664 BFGS: 227 17:39:47 -269.109665 3.817033 BFGS: 228 17:39:47 -269.517379 3.870708 BFGS: 229 17:39:47 -269.936840 3.927170 BFGS: 230 17:39:47 -270.368562 3.986791 BFGS: 231 17:39:48 -270.813082 4.049881 BFGS: 232 17:39:48 -271.270963 4.116720 BFGS: 233 17:39:48 -271.742803 4.187574 BFGS: 234 17:39:48 -272.230159 4.281300 BFGS: 235 17:39:49 -272.733031 4.358305 BFGS: 236 17:39:49 -273.252006 4.442018 BFGS: 237 17:39:49 -273.792759 4.593817 BFGS: 238 17:39:49 -274.353413 4.688160 BFGS: 239 17:39:50 -274.932504 4.791045 BFGS: 240 17:39:50 -275.530841 4.899754 BFGS: 241 17:39:50 -276.149340 5.014483 BFGS: 242 17:39:50 -276.788949 5.135634 BFGS: 243 17:39:51 -277.450645 5.264124 BFGS: 244 17:39:51 -278.135693 5.398644 BFGS: 245 17:39:51 -278.845186 5.578339 BFGS: 246 17:39:51 -279.586285 5.800229 BFGS: 247 17:39:52 -280.355874 5.942315 BFGS: 248 17:39:52 -281.153995 6.108895 BFGS: 249 17:39:52 -281.981244 6.285993 BFGS: 250 17:39:52 -282.840497 6.512402 BFGS: 251 17:39:53 -283.733596 6.707153 BFGS: 252 17:39:53 -284.660276 6.913600 BFGS: 253 17:39:53 -285.621935 7.131086 BFGS: 254 17:39:53 -286.620125 7.359768 BFGS: 255 17:39:54 -287.656495 7.599996 BFGS: 256 17:39:54 -288.732779 7.852191 BFGS: 257 17:39:54 -289.850795 8.116813 BFGS: 258 17:39:54 -291.012921 8.470185 BFGS: 259 17:39:54 -292.226873 8.756411 BFGS: 260 17:39:55 -293.489332 9.061342 BFGS: 261 17:39:55 -294.802100 9.381828 BFGS: 262 17:39:55 -296.167372 9.717762 BFGS: 263 17:39:56 -297.589252 10.091073 BFGS: 264 17:39:56 -299.068061 10.457191 BFGS: 265 17:39:56 -300.607181 10.841681 BFGS: 266 17:39:57 -302.209185 11.244202 BFGS: 267 17:39:57 -303.876881 11.665105 BFGS: 268 17:39:57 -305.613235 12.104919 BFGS: 269 17:39:58 -307.421361 12.564239 BFGS: 270 17:39:58 -309.305004 13.061863 BFGS: 271 17:39:58 -311.268577 13.617737 BFGS: 272 17:39:58 -313.315347 14.135692 BFGS: 273 17:39:59 -315.450734 14.674143 BFGS: 274 17:39:59 -317.676141 15.240279 BFGS: 275 17:39:59 -319.995073 15.830026 BFGS: 276 17:39:59 -322.411549 16.443487 BFGS: 277 17:39:59 -324.931393 17.105024 BFGS: 278 17:39:59 -327.564246 17.833885 BFGS: 279 17:39:59 -330.309864 18.515242 BFGS: 280 17:39:59 -333.171457 19.229024 BFGS: 281 17:39:59 -336.154088 19.991255 BFGS: 282 17:39:59 -339.261654 20.753639 BFGS: 283 17:39:59 -342.498569 21.556582 BFGS: 284 17:40:00 -345.869616 22.378405 BFGS: 285 17:40:00 -349.379200 23.270796 BFGS: 286 17:40:00 -353.034007 24.109314 BFGS: 287 17:40:00 -356.838904 25.043886 BFGS: 288 17:40:00 -360.800028 25.948086 BFGS: 289 17:40:00 -364.914246 26.841024 BFGS: 290 17:40:00 -369.185956 27.781888 BFGS: 291 17:40:00 -373.620102 28.776997 BFGS: 292 17:40:00 -378.205288 29.655985 BFGS: 293 17:40:00 -382.951319 30.527429 BFGS: 294 17:40:01 -387.852578 31.374067 BFGS: 295 17:40:01 -392.903347 32.180747 BFGS: 296 17:40:01 -398.096105 32.930605 BFGS: 297 17:40:01 -403.420619 33.603897 BFGS: 298 17:40:01 -408.864090 34.219762 BFGS: 299 17:40:02 -414.410973 34.662923 BFGS: 300 17:40:02 -420.038362 34.984613 BFGS: 301 17:40:02 -425.716182 35.114239 BFGS: 302 17:40:02 -431.405071 34.947166 BFGS: 303 17:40:03 -437.063370 34.478617 BFGS: 304 17:40:03 -442.632491 33.640029 BFGS: 305 17:40:03 -448.043715 32.386534 BFGS: 306 17:40:04 -453.225825 30.653608 BFGS: 307 17:40:04 -458.071167 28.231622 BFGS: 308 17:40:04 -462.465857 25.010573 BFGS: 309 17:40:04 -466.265203 20.819568 BFGS: 310 17:40:04 -469.312568 15.536731 BFGS: 311 17:40:04 -471.413736 8.954107 BFGS: 312 17:40:04 -472.347808 0.988635 BFGS: 313 17:40:05 -472.382764 0.962636 BFGS: 314 17:40:05 -472.392881 1.011799 BFGS: 315 17:40:05 -472.427015 0.436841 BFGS: 316 17:40:06 -472.428441 0.185898 BFGS: 317 17:40:06 -472.429048 0.015626 BFGS: 318 17:40:06 -472.429061 0.006260 BFGS: 319 17:40:06 -472.429062 0.000351 BFGS: 320 17:40:07 -472.429062 0.000016 BFGS: 321 17:40:07 -472.429062 0.000004 BFGS: 322 17:40:07 -472.429062 0.000001 BFGS: 323 17:40:08 -472.429062 0.000000 BFGS: 324 17:40:08 -472.429062 0.000000 BFGS: 325 17:40:08 -472.429062 0.000000 Minimization converged after 325 steps. Maximum force component: 2.1943760156672454e-09 eV/Angstrom Maximum stress component: 6.228995047864468e-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 = [[9.92754362e-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 9.93911093e-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 9.93897734e-14 8.75000000e-01] [9.92764487e-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([[5.139990859291017, 3.424272276787532e-35, 1.1177251431892704e-36], [3.572268288020527e-35, 5.139990859290988, 1.798301637749992e-17], [7.194560449891207e-36, 8.69637350338678e-18, 3.9452769149409765]]) forces = [[-3.28603111e-10 2.19437602e-09 -3.16649374e-10] [ 3.28603111e-10 -2.19437602e-09 -3.16649374e-10] [-2.19437602e-09 -3.28603111e-10 -3.16649374e-10] [ 2.19437602e-09 3.28603111e-10 -3.16649374e-10] [ 3.28603111e-10 2.19437602e-09 3.16649374e-10] [-3.28603111e-10 -2.19437602e-09 3.16649374e-10] [ 2.19437602e-09 -3.28603111e-10 3.16649374e-10] [-2.19437602e-09 3.28603111e-10 3.16649374e-10] [ 3.28603111e-10 -2.19437602e-09 3.16649374e-10] [-3.28603111e-10 2.19437602e-09 3.16649374e-10] [ 2.19437602e-09 3.28603111e-10 3.16649374e-10] [-2.19437602e-09 -3.28603111e-10 3.16649374e-10] [-3.28603111e-10 -2.19437602e-09 -3.16649374e-10] [ 3.28603111e-10 2.19437602e-09 -3.16649374e-10] [-2.19437602e-09 3.28603111e-10 -3.16649374e-10] [ 2.19437602e-09 -3.28603111e-10 -3.16649374e-10]] stress = [-1.60822551e-10 -1.60822551e-10 -6.22899505e-10 -3.89925661e-26 9.72524619e-33 4.89523808e-49] energy per atom = -29.52681636163982 =============================================== 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.