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 17:26:42 -44.977717 3.8642 BFGS: 1 17:26:42 -44.827450 4.4424 BFGS: 2 17:26:42 -45.776245 2.4977 BFGS: 3 17:26:42 -46.176538 1.4400 BFGS: 4 17:26:42 -46.617601 2.0558 BFGS: 5 17:26:42 -46.992031 2.9778 BFGS: 6 17:26:42 -47.841056 2.5191 BFGS: 7 17:26:42 -48.690899 2.4462 BFGS: 8 17:26:42 -49.670838 2.3640 BFGS: 9 17:26:42 -50.769139 2.3817 BFGS: 10 17:26:42 -52.025994 2.4486 BFGS: 11 17:26:42 -53.461639 2.5909 BFGS: 12 17:26:42 -55.111812 2.7928 BFGS: 13 17:26:42 -57.013896 3.0686 BFGS: 14 17:26:42 -59.220334 3.4625 BFGS: 15 17:26:42 -61.790890 4.0437 BFGS: 16 17:26:42 -64.800875 4.6892 BFGS: 17 17:26:42 -68.342146 5.4104 BFGS: 18 17:26:42 -72.524941 6.2200 BFGS: 19 17:26:42 -77.474308 7.1312 BFGS: 20 17:26:42 -83.313635 8.1550 BFGS: 21 17:26:42 -90.119449 9.2793 BFGS: 22 17:26:42 -97.833602 10.5341 BFGS: 23 17:26:42 -105.945617 11.8532 BFGS: 24 17:26:42 -113.269662 13.1190 BFGS: 25 17:26:42 -118.753361 14.1951 BFGS: 26 17:26:42 -122.387418 15.0522 BFGS: 27 17:26:42 -124.864983 15.7268 BFGS: 28 17:26:42 -126.767582 16.2738 BFGS: 29 17:26:42 -128.391977 16.7314 BFGS: 30 17:26:42 -129.872526 17.1207 BFGS: 31 17:26:42 -131.270745 17.4529 BFGS: 32 17:26:42 -132.615527 17.7329 BFGS: 33 17:26:42 -133.920247 17.9625 BFGS: 34 17:26:42 -135.190400 18.1417 BFGS: 35 17:26:43 -136.427325 18.2702 BFGS: 36 17:26:43 -137.630238 18.3477 BFGS: 37 17:26:43 -138.797505 18.3746 BFGS: 38 17:26:43 -139.927517 18.3522 BFGS: 39 17:26:43 -141.019685 18.2830 BFGS: 40 17:26:43 -142.073401 18.1694 BFGS: 41 17:26:43 -143.089543 18.0146 BFGS: 42 17:26:43 -144.069809 17.8212 BFGS: 43 17:26:43 -145.017270 17.6084 BFGS: 44 17:26:43 -145.933083 17.3454 BFGS: 45 17:26:43 -146.820450 17.0494 BFGS: 46 17:26:43 -147.681666 16.7211 BFGS: 47 17:26:43 -148.518678 16.3606 BFGS: 48 17:26:43 -149.332998 15.9678 BFGS: 49 17:26:43 -150.125668 15.5425 BFGS: 50 17:26:43 -150.897263 15.0844 BFGS: 51 17:26:43 -151.647930 14.5933 BFGS: 52 17:26:43 -152.377449 14.0691 BFGS: 53 17:26:43 -153.085311 13.5120 BFGS: 54 17:26:43 -153.770808 12.9224 BFGS: 55 17:26:43 -154.433124 12.3010 BFGS: 56 17:26:43 -155.073025 11.6813 BFGS: 57 17:26:43 -155.687274 11.0006 BFGS: 58 17:26:43 -156.276747 10.2944 BFGS: 59 17:26:43 -156.840858 9.5659 BFGS: 60 17:26:43 -157.379818 8.8197 BFGS: 61 17:26:43 -157.894577 8.0621 BFGS: 62 17:26:43 -158.386969 7.3012 BFGS: 63 17:26:43 -158.859882 6.5468 BFGS: 64 17:26:43 -159.317320 5.8105 BFGS: 65 17:26:43 -159.764727 5.5061 BFGS: 66 17:26:43 -160.207202 5.3777 BFGS: 67 17:26:43 -160.649469 5.2214 BFGS: 68 17:26:43 -161.094599 5.0383 BFGS: 69 17:26:43 -161.543609 4.8321 BFGS: 70 17:26:43 -161.995135 4.6093 BFGS: 71 17:26:43 -162.450212 4.3690 BFGS: 72 17:26:43 -162.913316 4.1183 BFGS: 73 17:26:43 -163.389197 3.8600 BFGS: 74 17:26:43 -163.883356 3.5973 BFGS: 75 17:26:43 -164.401226 3.3348 BFGS: 76 17:26:43 -164.948094 3.0794 BFGS: 77 17:26:43 -165.528707 2.8414 BFGS: 78 17:26:43 -166.147131 2.6349 BFGS: 79 17:26:43 -166.806627 2.4774 BFGS: 80 17:26:43 -167.509704 2.3862 BFGS: 81 17:26:43 -168.258248 2.3741 BFGS: 82 17:26:43 -169.053745 2.4428 BFGS: 83 17:26:43 -169.897502 2.8727 BFGS: 84 17:26:43 -170.790814 3.4143 BFGS: 85 17:26:43 -171.735043 3.9849 BFGS: 86 17:26:43 -172.731583 4.5749 BFGS: 87 17:26:43 -173.781744 5.1764 BFGS: 88 17:26:43 -174.886597 5.7832 BFGS: 89 17:26:43 -176.046797 6.3911 BFGS: 90 17:26:43 -177.262434 6.9970 BFGS: 91 17:26:43 -178.532879 7.5985 BFGS: 92 17:26:43 -179.856647 8.1939 BFGS: 93 17:26:43 -181.231245 8.7813 BFGS: 94 17:26:43 -182.653009 9.3586 BFGS: 95 17:26:43 -184.116902 9.9229 BFGS: 96 17:26:43 -185.616318 10.4707 BFGS: 97 17:26:43 -187.142862 10.9975 BFGS: 98 17:26:43 -188.686168 11.4978 BFGS: 99 17:26:43 -190.233749 11.9650 BFGS: 100 17:26:43 -191.771012 12.3915 BFGS: 101 17:26:43 -193.280569 12.7676 BFGS: 102 17:26:43 -194.751938 13.0875 BFGS: 103 17:26:43 -196.172412 13.3542 BFGS: 104 17:26:43 -197.527395 13.5544 BFGS: 105 17:26:43 -198.804102 13.6773 BFGS: 106 17:26:43 -199.992376 13.7199 BFGS: 107 17:26:43 -201.085454 13.6797 BFGS: 108 17:26:43 -202.080971 13.5590 BFGS: 109 17:26:43 -202.981363 13.3609 BFGS: 110 17:26:43 -203.792860 13.0971 BFGS: 111 17:26:43 -204.524233 12.7761 BFGS: 112 17:26:43 -205.186582 12.4093 BFGS: 113 17:26:43 -205.793427 12.1148 BFGS: 114 17:26:43 -206.357155 11.6987 BFGS: 115 17:26:43 -206.884367 11.2737 BFGS: 116 17:26:43 -207.383908 10.8538 BFGS: 117 17:26:43 -207.862381 10.4367 BFGS: 118 17:26:43 -208.325444 10.0398 BFGS: 119 17:26:43 -208.777489 9.6656 BFGS: 120 17:26:43 -209.222835 9.3228 BFGS: 121 17:26:43 -209.664462 9.0114 BFGS: 122 17:26:43 -210.104662 8.7359 BFGS: 123 17:26:43 -210.545700 8.4977 BFGS: 124 17:26:43 -210.989380 8.2967 BFGS: 125 17:26:43 -211.437046 8.1317 BFGS: 126 17:26:43 -211.889431 7.9997 BFGS: 127 17:26:43 -212.345518 7.8905 BFGS: 128 17:26:43 -212.809091 7.8180 BFGS: 129 17:26:43 -213.283424 7.7790 BFGS: 130 17:26:44 -213.772186 7.7781 BFGS: 131 17:26:44 -214.278959 7.8173 BFGS: 132 17:26:44 -214.807346 7.8992 BFGS: 133 17:26:44 -215.360837 8.0258 BFGS: 134 17:26:44 -215.942761 8.1987 BFGS: 135 17:26:44 -216.556221 8.4186 BFGS: 136 17:26:44 -217.204054 8.6856 BFGS: 137 17:26:44 -217.888789 8.9990 BFGS: 138 17:26:44 -218.612624 9.3575 BFGS: 139 17:26:44 -219.377396 9.7592 BFGS: 140 17:26:44 -220.184566 10.2014 BFGS: 141 17:26:44 -221.036403 10.7032 BFGS: 142 17:26:44 -221.933199 11.2207 BFGS: 143 17:26:44 -222.874148 11.7659 BFGS: 144 17:26:44 -223.859624 12.3852 BFGS: 145 17:26:44 -224.892874 13.0003 BFGS: 146 17:26:44 -225.970530 13.6138 BFGS: 147 17:26:44 -227.090243 14.2385 BFGS: 148 17:26:44 -228.250814 14.8697 BFGS: 149 17:26:44 -229.450628 15.5008 BFGS: 150 17:26:44 -230.687782 16.1252 BFGS: 151 17:26:44 -231.960063 16.7356 BFGS: 152 17:26:44 -233.264943 17.3241 BFGS: 153 17:26:44 -234.599636 17.9271 BFGS: 154 17:26:44 -235.962916 18.4440 BFGS: 155 17:26:44 -237.349365 18.9140 BFGS: 156 17:26:44 -238.754561 19.3232 BFGS: 157 17:26:44 -240.173887 19.6592 BFGS: 158 17:26:44 -241.602128 19.9086 BFGS: 159 17:26:44 -243.033396 20.0564 BFGS: 160 17:26:44 -244.460987 20.0862 BFGS: 161 17:26:44 -245.878768 19.9825 BFGS: 162 17:26:44 -247.280712 19.7284 BFGS: 163 17:26:44 -248.659506 19.3030 BFGS: 164 17:26:44 -250.006681 18.6834 BFGS: 165 17:26:44 -251.312492 17.8436 BFGS: 166 17:26:44 -252.565785 16.7547 BFGS: 167 17:26:44 -253.753845 15.3846 BFGS: 168 17:26:44 -254.862242 13.6973 BFGS: 169 17:26:44 -255.874684 11.6526 BFGS: 170 17:26:44 -256.772922 9.2061 BFGS: 171 17:26:44 -257.536831 6.3093 BFGS: 172 17:26:44 -258.145058 5.1722 BFGS: 173 17:26:44 -258.577833 4.5558 BFGS: 174 17:26:44 -258.834311 5.4966 BFGS: 175 17:26:44 -258.967040 6.3648 BFGS: 176 17:26:44 -259.302908 6.5700 BFGS: 177 17:26:44 -259.577252 5.3963 BFGS: 178 17:26:44 -259.781083 3.5550 BFGS: 179 17:26:44 -259.908560 1.3019 BFGS: 180 17:26:44 -259.978575 1.1676 BFGS: 181 17:26:44 -260.032486 1.8902 BFGS: 182 17:26:44 -260.118369 2.8917 BFGS: 183 17:26:44 -260.196672 3.1357 BFGS: 184 17:26:44 -260.266870 2.9957 BFGS: 185 17:26:44 -260.333453 2.6896 BFGS: 186 17:26:44 -260.399030 2.4200 BFGS: 187 17:26:44 -260.463318 2.1881 BFGS: 188 17:26:44 -260.530630 2.0530 BFGS: 189 17:26:44 -260.600294 2.0050 BFGS: 190 17:26:44 -260.675823 2.0975 BFGS: 191 17:26:44 -260.756867 2.1631 BFGS: 192 17:26:44 -260.840326 2.2287 BFGS: 193 17:26:44 -260.930344 2.2965 BFGS: 194 17:26:44 -261.028473 2.3626 BFGS: 195 17:26:44 -261.135465 2.4258 BFGS: 196 17:26:44 -261.251669 2.4857 BFGS: 197 17:26:44 -261.377192 2.5421 BFGS: 198 17:26:44 -261.511995 2.5952 BFGS: 199 17:26:44 -261.655945 2.6451 BFGS: 200 17:26:44 -261.808859 2.6921 BFGS: 201 17:26:44 -261.970533 2.7365 BFGS: 202 17:26:44 -262.140757 2.7784 BFGS: 203 17:26:44 -262.319332 2.8183 BFGS: 204 17:26:44 -262.506070 2.8563 BFGS: 205 17:26:44 -262.700807 2.8926 BFGS: 206 17:26:45 -262.903399 2.9276 BFGS: 207 17:26:45 -263.113725 2.9613 BFGS: 208 17:26:45 -263.331690 2.9941 BFGS: 209 17:26:45 -263.557224 3.0261 BFGS: 210 17:26:45 -263.790281 3.0575 BFGS: 211 17:26:45 -264.030839 3.0885 BFGS: 212 17:26:45 -264.278903 3.1193 BFGS: 213 17:26:45 -264.534498 3.1499 BFGS: 214 17:26:45 -264.799104 3.1926 BFGS: 215 17:26:45 -265.072055 3.2247 BFGS: 216 17:26:45 -265.352648 3.2569 BFGS: 217 17:26:45 -265.641097 3.2894 BFGS: 218 17:26:45 -265.937582 3.3225 BFGS: 219 17:26:45 -266.245137 3.4247 BFGS: 220 17:26:45 -266.567044 3.4624 BFGS: 221 17:26:45 -266.897612 3.5002 BFGS: 222 17:26:45 -267.237204 3.5394 BFGS: 223 17:26:45 -267.587874 3.6288 BFGS: 224 17:26:45 -267.951905 3.6744 BFGS: 225 17:26:45 -268.327443 3.7164 BFGS: 226 17:26:45 -268.713193 3.7657 BFGS: 227 17:26:45 -269.109665 3.8170 BFGS: 228 17:26:45 -269.517379 3.8707 BFGS: 229 17:26:45 -269.936840 3.9272 BFGS: 230 17:26:45 -270.368562 3.9868 BFGS: 231 17:26:45 -270.813082 4.0499 BFGS: 232 17:26:45 -271.270963 4.1167 BFGS: 233 17:26:45 -271.742803 4.1876 BFGS: 234 17:26:45 -272.230159 4.2813 BFGS: 235 17:26:45 -272.733031 4.3583 BFGS: 236 17:26:45 -273.252006 4.4420 BFGS: 237 17:26:45 -273.792759 4.5938 BFGS: 238 17:26:45 -274.353413 4.6882 BFGS: 239 17:26:45 -274.932504 4.7910 BFGS: 240 17:26:45 -275.530841 4.8998 BFGS: 241 17:26:45 -276.149340 5.0145 BFGS: 242 17:26:45 -276.788949 5.1356 BFGS: 243 17:26:45 -277.450645 5.2641 BFGS: 244 17:26:45 -278.135693 5.3986 BFGS: 245 17:26:45 -278.845186 5.5783 BFGS: 246 17:26:45 -279.586285 5.8002 BFGS: 247 17:26:45 -280.355874 5.9423 BFGS: 248 17:26:45 -281.153995 6.1089 BFGS: 249 17:26:45 -281.981244 6.2860 BFGS: 250 17:26:45 -282.840497 6.5124 BFGS: 251 17:26:45 -283.733596 6.7072 BFGS: 252 17:26:45 -284.660276 6.9136 BFGS: 253 17:26:45 -285.621935 7.1311 BFGS: 254 17:26:45 -286.620125 7.3598 BFGS: 255 17:26:45 -287.656495 7.6000 BFGS: 256 17:26:45 -288.732779 7.8522 BFGS: 257 17:26:45 -289.850795 8.1168 BFGS: 258 17:26:45 -291.012921 8.4702 BFGS: 259 17:26:45 -292.226873 8.7564 BFGS: 260 17:26:45 -293.489332 9.0613 BFGS: 261 17:26:46 -294.802100 9.3818 BFGS: 262 17:26:46 -296.167372 9.7178 BFGS: 263 17:26:46 -297.589252 10.0911 BFGS: 264 17:26:46 -299.068061 10.4572 BFGS: 265 17:26:46 -300.607181 10.8417 BFGS: 266 17:26:46 -302.209185 11.2442 BFGS: 267 17:26:46 -303.876881 11.6651 BFGS: 268 17:26:46 -305.613235 12.1049 BFGS: 269 17:26:46 -307.421361 12.5642 BFGS: 270 17:26:46 -309.305004 13.0619 BFGS: 271 17:26:46 -311.268577 13.6177 BFGS: 272 17:26:46 -313.315347 14.1357 BFGS: 273 17:26:46 -315.450734 14.6741 BFGS: 274 17:26:46 -317.676141 15.2403 BFGS: 275 17:26:46 -319.995073 15.8300 BFGS: 276 17:26:46 -322.411549 16.4435 BFGS: 277 17:26:46 -324.931393 17.1050 BFGS: 278 17:26:46 -327.564246 17.8339 BFGS: 279 17:26:46 -330.309864 18.5152 BFGS: 280 17:26:46 -333.171457 19.2290 BFGS: 281 17:26:46 -336.154088 19.9913 BFGS: 282 17:26:46 -339.261654 20.7536 BFGS: 283 17:26:46 -342.498569 21.5566 BFGS: 284 17:26:46 -345.869616 22.3784 BFGS: 285 17:26:46 -349.379200 23.2708 BFGS: 286 17:26:46 -353.034007 24.1093 BFGS: 287 17:26:46 -356.838904 25.0439 BFGS: 288 17:26:46 -360.800029 25.9481 BFGS: 289 17:26:46 -364.914246 26.8410 BFGS: 290 17:26:46 -369.185956 27.7819 BFGS: 291 17:26:46 -373.620102 28.7770 BFGS: 292 17:26:47 -378.205288 29.6560 BFGS: 293 17:26:47 -382.951319 30.5274 BFGS: 294 17:26:47 -387.852578 31.3741 BFGS: 295 17:26:47 -392.903347 32.1807 BFGS: 296 17:26:47 -398.096105 32.9306 BFGS: 297 17:26:47 -403.420619 33.6039 BFGS: 298 17:26:47 -408.864090 34.2198 BFGS: 299 17:26:47 -414.410973 34.6629 BFGS: 300 17:26:47 -420.038362 34.9846 BFGS: 301 17:26:47 -425.716182 35.1142 BFGS: 302 17:26:47 -431.405071 34.9472 BFGS: 303 17:26:47 -437.063370 34.4786 BFGS: 304 17:26:47 -442.632491 33.6400 BFGS: 305 17:26:47 -448.043715 32.3865 BFGS: 306 17:26:47 -453.225825 30.6536 BFGS: 307 17:26:47 -458.071167 28.2316 BFGS: 308 17:26:47 -462.465857 25.0106 BFGS: 309 17:26:47 -466.265203 20.8196 BFGS: 310 17:26:47 -469.312568 15.5367 BFGS: 311 17:26:47 -471.413736 8.9541 BFGS: 312 17:26:47 -472.347808 0.9886 BFGS: 313 17:26:47 -472.382764 0.9626 BFGS: 314 17:26:47 -472.392881 1.0118 BFGS: 315 17:26:47 -472.427015 0.4368 BFGS: 316 17:26:47 -472.428441 0.1859 BFGS: 317 17:26:47 -472.429048 0.0156 BFGS: 318 17:26:47 -472.429061 0.0063 BFGS: 319 17:26:47 -472.429062 0.0004 BFGS: 320 17:26:47 -472.429062 0.0000 BFGS: 321 17:26:47 -472.429062 0.0000 BFGS: 322 17:26:47 -472.429062 0.0000 BFGS: 323 17:26:47 -472.429062 0.0000 BFGS: 324 17:26:48 -472.429062 0.0000 BFGS: 325 17:26:48 -472.429062 0.0000 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.