element(s): ['Al', 'Ca', 'Si'] AFLOW prototype label: A2B3C2_oI14_71_e_af_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.547', '0.24485362', '0.22036448', '0.43149503', '0.6861057', '0.85565745'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'Ca', 'Si'] representative atom coordinates = [[0.43149503 0. 0. ] [0. 0. 0. ] [0.1861057 0.5 0. ] [0.35565745 0.5 0. ]] spacegroup = 71 cell = [[18.547, 0, 0], [0, 4.0871, 0], [0, 0, 4.5413]] ========================================= Step Time Energy fmax BFGS: 0 13:23:02 -289.113628 18.7449 BFGS: 1 13:23:02 -289.022690 18.3537 BFGS: 2 13:23:02 -288.734596 17.9877 BFGS: 3 13:23:02 -288.313302 17.6413 BFGS: 4 13:23:02 -287.802195 17.3146 BFGS: 5 13:23:02 -287.237613 17.0099 BFGS: 6 13:23:02 -286.635479 16.7232 BFGS: 7 13:23:02 -286.006319 16.3627 BFGS: 8 13:23:02 -285.369923 16.1024 BFGS: 9 13:23:02 -284.716524 15.8531 BFGS: 10 13:23:02 -284.050990 15.6131 BFGS: 11 13:23:02 -283.376636 15.4650 BFGS: 12 13:23:02 -282.685863 15.1585 BFGS: 13 13:23:02 -282.002312 14.9404 BFGS: 14 13:23:02 -281.315584 14.7282 BFGS: 15 13:23:02 -280.626721 14.5214 BFGS: 16 13:23:02 -279.936750 14.3974 BFGS: 17 13:23:02 -279.237803 14.1234 BFGS: 18 13:23:02 -278.549149 13.9301 BFGS: 19 13:23:02 -277.860624 13.7409 BFGS: 20 13:23:02 -277.172848 13.5556 BFGS: 21 13:23:02 -276.486228 13.3739 BFGS: 22 13:23:02 -275.801147 13.1956 BFGS: 23 13:23:02 -275.117657 13.0910 BFGS: 24 13:23:02 -274.428694 12.8494 BFGS: 25 13:23:02 -273.749590 12.7491 BFGS: 26 13:23:02 -273.065513 12.5151 BFGS: 27 13:23:02 -272.391004 12.3517 BFGS: 28 13:23:02 -271.717670 11.5168 BFGS: 29 13:23:02 -271.114167 11.3524 BFGS: 30 13:23:02 -270.503353 11.1925 BFGS: 31 13:23:02 -269.887393 11.0365 BFGS: 32 13:23:02 -269.267320 10.8841 BFGS: 33 13:23:02 -268.644354 10.7352 BFGS: 34 13:23:02 -268.019511 10.5894 BFGS: 35 13:23:02 -267.393420 10.4464 BFGS: 36 13:23:02 -266.766646 10.3061 BFGS: 37 13:23:02 -266.139817 10.1682 BFGS: 38 13:23:02 -265.513120 10.0327 BFGS: 39 13:23:02 -264.886908 9.8996 BFGS: 40 13:23:02 -264.261499 9.7686 BFGS: 41 13:23:02 -263.636891 9.6397 BFGS: 42 13:23:02 -263.013422 9.5127 BFGS: 43 13:23:02 -262.391339 9.5464 BFGS: 44 13:23:02 -261.759679 9.4223 BFGS: 45 13:23:02 -261.130356 9.1434 BFGS: 46 13:23:02 -260.515658 9.0225 BFGS: 47 13:23:02 -259.901746 8.9034 BFGS: 48 13:23:03 -259.288890 8.7861 BFGS: 49 13:23:03 -258.677351 8.8223 BFGS: 50 13:23:03 -258.057441 8.6399 BFGS: 51 13:23:03 -257.444649 8.3503 BFGS: 52 13:23:03 -256.846917 8.2386 BFGS: 53 13:23:03 -256.249243 8.1288 BFGS: 54 13:23:03 -255.652111 8.0207 BFGS: 55 13:23:03 -255.055825 7.9143 BFGS: 56 13:23:03 -254.460702 7.8093 BFGS: 57 13:23:03 -253.866969 7.8742 BFGS: 58 13:23:03 -253.265136 7.6036 BFGS: 59 13:23:03 -252.677150 7.5015 BFGS: 60 13:23:03 -252.089927 7.4010 BFGS: 61 13:23:03 -251.503906 7.3020 BFGS: 62 13:23:03 -250.919386 7.2043 BFGS: 63 13:23:03 -250.336344 7.1079 BFGS: 64 13:23:03 -249.755049 7.0128 BFGS: 65 13:23:03 -249.175795 7.0774 BFGS: 66 13:23:03 -248.590186 6.8261 BFGS: 67 13:23:03 -248.017180 6.7334 BFGS: 68 13:23:03 -247.445565 6.6420 BFGS: 69 13:23:03 -246.875669 6.5518 BFGS: 70 13:23:03 -246.307640 6.4627 BFGS: 71 13:23:03 -245.741680 6.3748 BFGS: 72 13:23:03 -245.178030 6.2879 BFGS: 73 13:23:03 -244.616631 6.2021 BFGS: 74 13:23:03 -244.057716 6.1173 BFGS: 75 13:23:03 -243.501356 6.0334 BFGS: 76 13:23:03 -242.947707 6.0966 BFGS: 77 13:23:03 -242.389649 6.0674 BFGS: 78 13:23:03 -241.831521 5.7872 BFGS: 79 13:23:03 -241.288031 5.7060 BFGS: 80 13:23:03 -240.746723 5.6258 BFGS: 81 13:23:03 -240.207736 5.5466 BFGS: 82 13:23:03 -239.671240 5.4684 BFGS: 83 13:23:03 -239.137584 5.4682 BFGS: 84 13:23:03 -238.602461 5.5129 BFGS: 85 13:23:03 -238.064662 5.2660 BFGS: 86 13:23:03 -237.541210 5.2016 BFGS: 87 13:23:03 -237.019869 5.1381 BFGS: 88 13:23:03 -236.500936 5.0756 BFGS: 89 13:23:03 -235.984684 5.0141 BFGS: 90 13:23:03 -235.471116 5.0795 BFGS: 91 13:23:03 -234.953899 4.8935 BFGS: 92 13:23:03 -234.447232 4.8352 BFGS: 93 13:23:03 -233.942719 4.9009 BFGS: 94 13:23:03 -233.434276 4.7209 BFGS: 95 13:23:03 -232.935535 4.6656 BFGS: 96 13:23:03 -232.438866 4.6111 BFGS: 97 13:23:03 -231.944454 4.5574 BFGS: 98 13:23:03 -231.452509 4.5044 BFGS: 99 13:23:03 -230.962862 4.4523 BFGS: 100 13:23:03 -230.475695 4.4010 BFGS: 101 13:23:03 -229.991005 4.3505 BFGS: 102 13:23:03 -229.508922 4.3008 BFGS: 103 13:23:03 -229.029210 4.2519 BFGS: 104 13:23:03 -228.551937 4.3564 BFGS: 105 13:23:03 -228.069670 4.1193 BFGS: 106 13:23:03 -227.599881 4.0736 BFGS: 107 13:23:03 -227.131631 4.0283 BFGS: 108 13:23:03 -226.664901 3.9837 BFGS: 109 13:23:03 -226.199735 3.9396 BFGS: 110 13:23:03 -225.736183 3.8960 BFGS: 111 13:23:03 -225.274319 3.9097 BFGS: 112 13:23:03 -224.811175 3.8103 BFGS: 113 13:23:03 -224.352594 3.7685 BFGS: 114 13:23:03 -223.895605 3.7270 BFGS: 115 13:23:03 -223.439901 3.6861 BFGS: 116 13:23:03 -222.985596 3.6456 BFGS: 117 13:23:03 -222.532769 3.6056 BFGS: 118 13:23:03 -222.081144 3.5661 BFGS: 119 13:23:03 -221.630780 3.5270 BFGS: 120 13:23:03 -221.181669 3.4882 BFGS: 121 13:23:03 -220.733751 3.4499 BFGS: 122 13:23:03 -220.286944 3.4119 BFGS: 123 13:23:03 -219.841357 3.3743 BFGS: 124 13:23:03 -219.396761 3.3371 BFGS: 125 13:23:03 -218.953253 3.3002 BFGS: 126 13:23:03 -218.510807 3.2637 BFGS: 127 13:23:03 -218.069396 3.2275 BFGS: 128 13:23:03 -217.629015 3.1916 BFGS: 129 13:23:03 -217.189656 3.1560 BFGS: 130 13:23:03 -216.751324 3.1208 BFGS: 131 13:23:03 -216.312907 3.0048 BFGS: 132 13:23:03 -215.880108 2.9708 BFGS: 133 13:23:03 -215.448071 2.9369 BFGS: 134 13:23:03 -215.016871 2.9034 BFGS: 135 13:23:03 -214.586647 2.8701 BFGS: 136 13:23:03 -214.157183 2.8371 BFGS: 137 13:23:04 -213.729039 2.8043 BFGS: 138 13:23:04 -213.301450 2.7718 BFGS: 139 13:23:04 -212.874895 2.7397 BFGS: 140 13:23:04 -212.449355 2.7079 BFGS: 141 13:23:04 -212.025216 2.6761 BFGS: 142 13:23:04 -211.601846 2.6449 BFGS: 143 13:23:04 -211.179624 2.6139 BFGS: 144 13:23:04 -210.758570 2.5833 BFGS: 145 13:23:04 -210.338738 2.5529 BFGS: 146 13:23:04 -209.920108 2.5229 BFGS: 147 13:23:04 -209.502764 2.4931 BFGS: 148 13:23:04 -209.086677 2.4636 BFGS: 149 13:23:04 -208.671927 2.4827 BFGS: 150 13:23:04 -208.256685 2.4055 BFGS: 151 13:23:04 -207.844656 2.3770 BFGS: 152 13:23:04 -207.434234 2.3487 BFGS: 153 13:23:04 -207.024875 2.3667 BFGS: 154 13:23:04 -206.615184 2.2930 BFGS: 155 13:23:04 -206.208621 2.2657 BFGS: 156 13:23:04 -205.803443 2.2387 BFGS: 157 13:23:04 -205.399646 2.2120 BFGS: 158 13:23:04 -204.997143 2.1486 BFGS: 159 13:23:04 -204.597580 2.0533 BFGS: 160 13:23:04 -204.202107 2.0279 BFGS: 161 13:23:04 -203.807934 2.0029 BFGS: 162 13:23:04 -203.415128 1.9781 BFGS: 163 13:23:04 -203.023695 1.9536 BFGS: 164 13:23:04 -202.633692 1.9293 BFGS: 165 13:23:04 -202.245127 1.9054 BFGS: 166 13:23:04 -201.858038 1.8817 BFGS: 167 13:23:04 -201.472446 1.8584 BFGS: 168 13:23:04 -201.088317 1.8978 BFGS: 169 13:23:04 -200.703569 1.8124 BFGS: 170 13:23:04 -200.322671 1.7899 BFGS: 171 13:23:04 -199.943221 1.7677 BFGS: 172 13:23:04 -199.565247 1.7457 BFGS: 173 13:23:04 -199.188733 1.7834 BFGS: 174 13:23:04 -198.811746 1.7026 BFGS: 175 13:23:04 -198.438649 1.6814 BFGS: 176 13:23:04 -198.066783 1.7181 BFGS: 177 13:23:04 -197.694445 1.6399 BFGS: 178 13:23:04 -197.325694 1.6197 BFGS: 179 13:23:04 -196.958329 1.5820 BFGS: 180 13:23:04 -196.593115 1.5625 BFGS: 181 13:23:04 -196.229344 1.5431 BFGS: 182 13:23:04 -195.867133 1.5240 BFGS: 183 13:23:04 -195.506603 1.5050 BFGS: 184 13:23:04 -195.147204 1.4864 BFGS: 185 13:23:04 -194.789283 1.4680 BFGS: 186 13:23:04 -194.432912 1.4497 BFGS: 187 13:23:04 -194.077947 1.4318 BFGS: 188 13:23:04 -193.724461 1.4140 BFGS: 189 13:23:04 -193.372475 1.3965 BFGS: 190 13:23:04 -193.022365 1.3791 BFGS: 191 13:23:04 -192.673343 1.3620 BFGS: 192 13:23:04 -192.325789 1.3451 BFGS: 193 13:23:04 -191.979699 1.3030 BFGS: 194 13:23:04 -191.636248 1.2867 BFGS: 195 13:23:04 -191.294068 1.2706 BFGS: 196 13:23:04 -190.953313 1.2547 BFGS: 197 13:23:04 -190.614022 1.2390 BFGS: 198 13:23:04 -190.276179 1.2234 BFGS: 199 13:23:04 -189.939743 1.2081 BFGS: 200 13:23:04 -189.604772 1.1929 BFGS: 201 13:23:04 -189.271287 1.1778 BFGS: 202 13:23:04 -188.939069 1.1630 BFGS: 203 13:23:04 -188.608274 1.1484 BFGS: 204 13:23:04 -188.278876 1.1340 BFGS: 205 13:23:04 -187.950866 1.1197 BFGS: 206 13:23:04 -187.624234 1.1055 BFGS: 207 13:23:04 -187.298982 1.0916 BFGS: 208 13:23:04 -186.975103 1.0778 BFGS: 209 13:23:04 -186.652582 1.0642 BFGS: 210 13:23:04 -186.331424 1.0507 BFGS: 211 13:23:04 -186.011619 1.0374 BFGS: 212 13:23:04 -185.693129 1.0242 BFGS: 213 13:23:04 -185.375990 1.0112 BFGS: 214 13:23:04 -185.058838 0.8879 BFGS: 215 13:23:05 -184.749459 0.8756 BFGS: 216 13:23:05 -184.441323 0.8635 BFGS: 217 13:23:05 -184.134396 0.8515 BFGS: 218 13:23:05 -183.828726 0.8397 BFGS: 219 13:23:05 -183.524269 0.8280 BFGS: 220 13:23:05 -183.221069 0.8164 BFGS: 221 13:23:05 -182.919085 0.8050 BFGS: 222 13:23:05 -182.618348 0.7937 BFGS: 223 13:23:05 -182.318827 0.7825 BFGS: 224 13:23:05 -182.020546 0.7715 BFGS: 225 13:23:05 -181.723476 0.7605 BFGS: 226 13:23:05 -181.427641 0.7497 BFGS: 227 13:23:05 -181.133216 0.7390 BFGS: 228 13:23:05 -180.839802 0.7284 BFGS: 229 13:23:05 -180.547601 0.7180 BFGS: 230 13:23:05 -180.256599 0.7076 BFGS: 231 13:23:05 -179.967220 0.6974 BFGS: 232 13:23:05 -179.678617 0.6873 BFGS: 233 13:23:05 -179.391222 0.6773 BFGS: 234 13:23:05 -179.104999 0.6675 BFGS: 235 13:23:05 -178.819968 0.6577 BFGS: 236 13:23:05 -178.538082 0.7531 BFGS: 237 13:23:05 -178.250533 0.6385 BFGS: 238 13:23:05 -177.971491 0.6292 BFGS: 239 13:23:05 -177.693527 0.6200 BFGS: 240 13:23:05 -177.416606 0.6110 BFGS: 241 13:23:05 -177.140772 0.6020 BFGS: 242 13:23:05 -176.866179 0.5930 BFGS: 243 13:23:05 -176.592484 0.5843 BFGS: 244 13:23:05 -176.319851 0.5756 BFGS: 245 13:23:05 -176.048298 0.5669 BFGS: 246 13:23:05 -175.777875 0.5584 BFGS: 247 13:23:05 -175.508471 0.5499 BFGS: 248 13:23:05 -175.240131 0.5416 BFGS: 249 13:23:05 -174.972975 0.5333 BFGS: 250 13:23:05 -174.706773 0.5251 BFGS: 251 13:23:05 -174.441646 0.5170 BFGS: 252 13:23:05 -174.177578 0.5089 BFGS: 253 13:23:05 -173.914563 0.5010 BFGS: 254 13:23:05 -173.652618 0.4931 BFGS: 255 13:23:05 -173.391735 0.4853 BFGS: 256 13:23:05 -173.131906 0.4776 BFGS: 257 13:23:05 -172.873509 0.4699 BFGS: 258 13:23:05 -172.615777 0.4623 BFGS: 259 13:23:05 -172.359099 0.4548 BFGS: 260 13:23:05 -172.103659 0.4472 BFGS: 261 13:23:05 -171.849062 0.4399 BFGS: 262 13:23:05 -171.595499 0.4326 BFGS: 263 13:23:05 -171.342993 0.4254 BFGS: 264 13:23:05 -171.091508 0.4183 BFGS: 265 13:23:05 -170.841085 0.4113 BFGS: 266 13:23:05 -170.591677 0.4043 BFGS: 267 13:23:05 -170.343452 0.3973 BFGS: 268 13:23:05 -170.096105 0.3905 BFGS: 269 13:23:05 -169.849806 0.3837 BFGS: 270 13:23:05 -169.604526 0.3770 BFGS: 271 13:23:05 -169.360278 0.3703 BFGS: 272 13:23:05 -169.117047 0.3637 BFGS: 273 13:23:05 -168.874846 0.3572 BFGS: 274 13:23:05 -168.633666 0.3507 BFGS: 275 13:23:05 -168.393508 0.3443 BFGS: 276 13:23:05 -168.154371 0.3380 BFGS: 277 13:23:05 -167.916259 0.3317 BFGS: 278 13:23:05 -167.679154 0.3255 BFGS: 279 13:23:05 -167.443080 0.3194 BFGS: 280 13:23:05 -167.208016 0.3133 BFGS: 281 13:23:05 -166.973981 0.3072 BFGS: 282 13:23:05 -166.740962 0.3013 BFGS: 283 13:23:05 -166.508963 0.2953 BFGS: 284 13:23:05 -166.277985 0.2895 BFGS: 285 13:23:05 -166.048025 0.2837 BFGS: 286 13:23:05 -165.819100 0.2779 BFGS: 287 13:23:05 -165.591189 0.2722 BFGS: 288 13:23:06 -165.364315 0.2666 BFGS: 289 13:23:06 -165.138471 0.2610 BFGS: 290 13:23:06 -164.913657 0.2555 BFGS: 291 13:23:06 -164.689878 0.2500 BFGS: 292 13:23:06 -164.467150 0.2446 BFGS: 293 13:23:06 -164.245455 0.2392 BFGS: 294 13:23:06 -164.024823 0.2339 BFGS: 295 13:23:06 -163.805239 0.2287 BFGS: 296 13:23:06 -163.586725 0.2235 BFGS: 297 13:23:06 -163.369544 0.2181 BFGS: 298 13:23:06 -163.153173 0.2130 BFGS: 299 13:23:06 -162.937891 0.2080 BFGS: 300 13:23:06 -162.723713 0.2030 BFGS: 301 13:23:06 -162.514295 0.1816 BFGS: 302 13:23:06 -162.309865 0.1932 BFGS: 303 13:23:06 -162.115681 0.1876 BFGS: 304 13:23:06 -161.930284 0.1902 BFGS: 305 13:23:06 -161.742517 0.1795 BFGS: 306 13:23:06 -161.564865 0.1951 BFGS: 307 13:23:06 -161.396714 0.1971 BFGS: 308 13:23:06 -161.229915 0.1991 BFGS: 309 13:23:06 -161.064517 0.2010 BFGS: 310 13:23:06 -160.900562 0.2028 BFGS: 311 13:23:06 -160.738118 0.2046 BFGS: 312 13:23:06 -160.573159 0.1555 BFGS: 313 13:23:06 -160.419117 0.2079 BFGS: 314 13:23:06 -160.277687 0.2090 BFGS: 315 13:23:06 -160.137660 0.2100 BFGS: 316 13:23:06 -159.999073 0.2110 BFGS: 317 13:23:06 -159.861983 0.2119 BFGS: 318 13:23:06 -159.726442 0.2128 BFGS: 319 13:23:06 -159.592516 0.2135 BFGS: 320 13:23:06 -159.460260 0.2142 BFGS: 321 13:23:06 -159.329760 0.2148 BFGS: 322 13:23:06 -159.201093 0.2154 BFGS: 323 13:23:06 -159.074344 0.2158 BFGS: 324 13:23:06 -158.949608 0.2162 BFGS: 325 13:23:06 -158.826994 0.2165 BFGS: 326 13:23:06 -158.706608 0.2167 BFGS: 327 13:23:06 -158.588579 0.2168 BFGS: 328 13:23:06 -158.473030 0.2168 BFGS: 329 13:23:06 -158.360111 0.2167 BFGS: 330 13:23:06 -158.249967 0.2165 BFGS: 331 13:23:06 -158.142753 0.2162 BFGS: 332 13:23:06 -158.038633 0.2157 BFGS: 333 13:23:06 -157.937765 0.2151 BFGS: 334 13:23:07 -157.840334 0.2144 BFGS: 335 13:23:07 -157.746512 0.2135 BFGS: 336 13:23:07 -157.656471 0.2125 BFGS: 337 13:23:07 -157.570396 0.2113 BFGS: 338 13:23:07 -157.488465 0.2099 BFGS: 339 13:23:07 -157.410862 0.2084 BFGS: 340 13:23:07 -157.337782 0.2067 BFGS: 341 13:23:07 -157.269402 0.2047 BFGS: 342 13:23:07 -157.205935 0.2026 BFGS: 343 13:23:07 -157.147590 0.2002 BFGS: 344 13:23:07 -157.094586 0.1976 BFGS: 345 13:23:07 -157.047182 0.1948 BFGS: 346 13:23:07 -157.005639 0.1917 BFGS: 347 13:23:07 -156.970257 0.1884 BFGS: 348 13:23:07 -156.941380 0.1847 BFGS: 349 13:23:07 -156.919400 0.1807 BFGS: 350 13:23:07 -156.904765 0.1764 BFGS: 351 13:23:07 -156.897999 0.1717 BFGS: 352 13:23:07 -156.899734 0.1666 BFGS: 353 13:23:07 -156.910714 0.1611 BFGS: 354 13:23:07 -156.931847 0.1550 BFGS: 355 13:23:07 -156.964263 0.1485 BFGS: 356 13:23:07 -157.006340 0.1417 BFGS: 357 13:23:07 -157.057904 0.1349 BFGS: 358 13:23:07 -157.118848 0.1279 BFGS: 359 13:23:07 -157.188622 0.1970 BFGS: 360 13:23:07 -157.218162 0.1908 BFGS: 361 13:23:07 -157.252522 0.1159 BFGS: 362 13:23:07 -157.335595 0.1775 BFGS: 363 13:23:07 -157.410130 0.1771 BFGS: 364 13:23:07 -157.487355 0.1773 BFGS: 365 13:23:07 -157.567776 0.1143 BFGS: 366 13:23:07 -157.688577 0.1765 BFGS: 367 13:23:07 -157.806547 0.1118 BFGS: 368 13:23:07 -157.957954 0.1743 BFGS: 369 13:23:07 -158.107613 0.1729 BFGS: 370 13:23:07 -158.258846 0.1715 BFGS: 371 13:23:07 -158.411692 0.1700 BFGS: 372 13:23:07 -158.566186 0.1685 BFGS: 373 13:23:07 -158.722370 0.1669 BFGS: 374 13:23:07 -158.880290 0.1653 BFGS: 375 13:23:07 -159.039998 0.1637 BFGS: 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0.0000 BFGS: 2232 13:23:51 -163.020917 0.0000 BFGS: 2233 13:23:51 -163.020917 0.0000 BFGS: 2234 13:23:51 -163.020917 0.0000 BFGS: 2235 13:23:51 -163.020917 0.0000 BFGS: 2236 13:23:51 -163.020917 0.0000 BFGS: 2237 13:23:51 -163.020917 0.0000 BFGS: 2238 13:23:51 -163.020917 0.0000 BFGS: 2239 13:23:51 -163.020917 0.0000 BFGS: 2240 13:23:51 -163.020917 0.0000 BFGS: 2241 13:23:51 -163.020917 0.0000 BFGS: 2242 13:23:51 -163.020917 0.0000 BFGS: 2243 13:23:51 -163.020917 0.0000 BFGS: 2244 13:23:51 -163.020917 0.0000 BFGS: 2245 13:23:51 -163.020917 0.0000 BFGS: 2246 13:23:51 -163.020917 0.0000 BFGS: 2247 13:23:51 -163.020917 0.0000 BFGS: 2248 13:23:51 -163.020917 0.0000 BFGS: 2249 13:23:51 -163.020917 0.0000 BFGS: 2250 13:23:51 -163.020917 0.0000 BFGS: 2251 13:23:51 -163.020917 0.0000 BFGS: 2252 13:23:51 -163.020917 0.0000 BFGS: 2253 13:23:52 -163.020917 0.0000 BFGS: 2254 13:23:52 -163.020917 0.0000 BFGS: 2255 13:23:52 -163.020917 0.0000 BFGS: 2256 13:23:52 -163.020917 0.0000 BFGS: 2257 13:23:52 -163.020917 0.0000 BFGS: 2258 13:23:52 -163.020917 0.0000 BFGS: 2259 13:23:52 -163.020917 0.0000 BFGS: 2260 13:23:52 -163.020917 0.0000 BFGS: 2261 13:23:52 -163.020917 0.0000 BFGS: 2262 13:23:52 -163.020917 0.0000 BFGS: 2263 13:23:52 -163.020917 0.0000 BFGS: 2264 13:23:52 -163.020917 0.0000 BFGS: 2265 13:23:52 -163.020917 0.0000 BFGS: 2266 13:23:52 -163.020917 0.0000 BFGS: 2267 13:23:52 -163.020917 0.0000 BFGS: 2268 13:23:52 -163.020917 0.0000 BFGS: 2269 13:23:52 -163.020917 0.0000 BFGS: 2270 13:23:52 -163.020917 0.0000 BFGS: 2271 13:23:52 -163.020917 0.0000 BFGS: 2272 13:23:52 -163.020917 0.0000 BFGS: 2273 13:23:52 -163.020917 0.0000 BFGS: 2274 13:23:52 -163.020917 0.0000 BFGS: 2275 13:23:52 -163.020917 0.0000 BFGS: 2276 13:23:52 -163.020917 0.0000 BFGS: 2277 13:23:52 -163.020917 0.0000 BFGS: 2278 13:23:53 -163.020917 0.0000 BFGS: 2279 13:23:53 -163.020917 0.0000 BFGS: 2280 13:23:53 -163.020917 0.0000 BFGS: 2281 13:23:53 -163.020917 0.0000 BFGS: 2282 13:23:53 -163.020917 0.0000 BFGS: 2283 13:23:53 -163.020917 0.0000 BFGS: 2284 13:23:53 -163.020917 0.0000 BFGS: 2285 13:23:53 -163.020917 0.0000 BFGS: 2286 13:23:53 -163.020917 0.0000 BFGS: 2287 13:23:53 -163.020917 0.0000 BFGS: 2288 13:23:53 -163.020917 0.0000 BFGS: 2289 13:23:53 -163.020917 0.0000 BFGS: 2290 13:23:53 -163.020917 0.0000 BFGS: 2291 13:23:53 -163.020917 0.0000 BFGS: 2292 13:23:53 -163.020917 0.0000 BFGS: 2293 13:23:53 -163.020917 0.0000 BFGS: 2294 13:23:53 -163.020917 0.0000 BFGS: 2295 13:23:53 -163.020917 0.0000 BFGS: 2296 13:23:53 -163.020917 0.0000 BFGS: 2297 13:23:54 -163.020917 0.0000 BFGS: 2298 13:23:54 -163.020917 0.0000 BFGS: 2299 13:23:54 -163.020917 0.0000 BFGS: 2300 13:23:54 -163.020917 0.0000 BFGS: 2301 13:23:54 -163.020917 0.0000 BFGS: 2302 13:23:54 -163.020917 0.0000 BFGS: 2303 13:23:54 -163.020917 0.0000 BFGS: 2304 13:23:54 -163.020917 0.0000 BFGS: 2305 13:23:54 -163.020917 0.0000 BFGS: 2306 13:23:54 -163.020917 0.0000 BFGS: 2307 13:23:54 -163.020917 0.0000 BFGS: 2308 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0.0000 BFGS: 2334 13:23:55 -163.020917 0.0000 BFGS: 2335 13:23:55 -163.020917 0.0000 BFGS: 2336 13:23:55 -163.020917 0.0000 BFGS: 2337 13:23:55 -163.020917 0.0000 BFGS: 2338 13:23:55 -163.020917 0.0000 BFGS: 2339 13:23:55 -163.020917 0.0000 BFGS: 2340 13:23:55 -163.020917 0.0000 BFGS: 2341 13:23:55 -163.020917 0.0000 BFGS: 2342 13:23:56 -163.020917 0.0000 BFGS: 2343 13:23:56 -163.020917 0.0000 BFGS: 2344 13:23:56 -163.020917 0.0000 BFGS: 2345 13:23:56 -163.020917 0.0000 BFGS: 2346 13:23:56 -163.020917 0.0000 BFGS: 2347 13:23:56 -163.020917 0.0000 BFGS: 2348 13:23:56 -163.020917 0.0000 BFGS: 2349 13:23:56 -163.020917 0.0000 BFGS: 2350 13:23:56 -163.020917 0.0000 BFGS: 2351 13:23:56 -163.020917 0.0000 BFGS: 2352 13:23:56 -163.020917 0.0000 BFGS: 2353 13:23:56 -163.020917 0.0000 BFGS: 2354 13:23:56 -163.020917 0.0000 BFGS: 2355 13:23:56 -163.020917 0.0000 BFGS: 2356 13:23:56 -163.020917 0.0000 BFGS: 2357 13:23:56 -163.020917 0.0000 BFGS: 2358 13:23:56 -163.020917 0.0000 BFGS: 2359 13:23:56 -163.020917 0.0000 BFGS: 2360 13:23:56 -163.020917 0.0000 BFGS: 2361 13:23:57 -163.020917 0.0000 BFGS: 2362 13:23:57 -163.020917 0.0000 BFGS: 2363 13:23:57 -163.020917 0.0000 BFGS: 2364 13:23:57 -163.020917 0.0000 BFGS: 2365 13:23:57 -163.020917 0.0000 BFGS: 2366 13:23:57 -163.020917 0.0000 BFGS: 2367 13:23:57 -163.020917 0.0000 BFGS: 2368 13:23:57 -163.020917 0.0000 BFGS: 2369 13:23:57 -163.020917 0.0000 BFGS: 2370 13:23:57 -163.020917 0.0000 BFGS: 2371 13:23:57 -163.020917 0.0000 BFGS: 2372 13:23:57 -163.020917 0.0000 BFGS: 2373 13:23:57 -163.020917 0.0000 BFGS: 2374 13:23:57 -163.020917 0.0000 BFGS: 2375 13:23:57 -163.020917 0.0000 BFGS: 2376 13:23:57 -163.020917 0.0000 BFGS: 2377 13:23:57 -163.020917 0.0000 BFGS: 2378 13:23:57 -163.020917 0.0000 BFGS: 2379 13:23:57 -163.020917 0.0000 BFGS: 2380 13:23:58 -163.020917 0.0000 BFGS: 2381 13:23:58 -163.020917 0.0000 BFGS: 2382 13:23:58 -163.020917 0.0000 BFGS: 2383 13:23:58 -163.020917 0.0000 BFGS: 2384 13:23:58 -163.020917 0.0000 BFGS: 2385 13:23:58 -163.020917 0.0000 BFGS: 2386 13:23:58 -163.020917 0.0000 BFGS: 2387 13:23:58 -163.020917 0.0000 BFGS: 2388 13:23:58 -163.020917 0.0000 BFGS: 2389 13:23:58 -163.020917 0.0000 BFGS: 2390 13:23:58 -163.020917 0.0000 BFGS: 2391 13:23:58 -163.020917 0.0000 BFGS: 2392 13:23:58 -163.020917 0.0000 BFGS: 2393 13:23:58 -163.020917 0.0000 BFGS: 2394 13:23:58 -163.020917 0.0000 BFGS: 2395 13:23:58 -163.020917 0.0000 BFGS: 2396 13:23:58 -163.020917 0.0000 BFGS: 2397 13:23:58 -163.020917 0.0000 BFGS: 2398 13:23:58 -163.020917 0.0000 BFGS: 2399 13:23:58 -163.020917 0.0000 BFGS: 2400 13:23:58 -163.020917 0.0000 BFGS: 2401 13:23:58 -163.020917 0.0000 BFGS: 2402 13:23:58 -163.020917 0.0000 BFGS: 2403 13:23:58 -163.020917 0.0000 BFGS: 2404 13:23:58 -163.020917 0.0000 BFGS: 2405 13:23:58 -163.020917 0.0000 BFGS: 2406 13:23:58 -163.020917 0.0000 BFGS: 2407 13:23:58 -163.020917 0.0000 BFGS: 2408 13:23:58 -163.020917 0.0000 BFGS: 2409 13:23:58 -163.020917 0.0000 BFGS: 2410 13:23:58 -163.020917 0.0000 BFGS: 2411 13:23:58 -163.020917 0.0000 BFGS: 2412 13:23:58 -163.020917 0.0000 BFGS: 2413 13:23:58 -163.020917 0.0000 BFGS: 2414 13:23:58 -163.020917 0.0000 BFGS: 2415 13:23:58 -163.020917 0.0000 BFGS: 2416 13:23:58 -163.020917 0.0000 BFGS: 2417 13:23:58 -163.020917 0.0000 BFGS: 2418 13:23:58 -163.020917 0.0000 BFGS: 2419 13:23:58 -163.020917 0.0000 BFGS: 2420 13:23:58 -163.020917 0.0000 BFGS: 2421 13:23:58 -163.020917 0.0000 Minimization converged after 2421 steps. Maximum force component: 7.047028219685636e-10 eV/Angstrom Maximum stress component: 1.6529686015391624e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si'] basis = [[4.38706575e-01 0.00000000e+00 0.00000000e+00] [5.61293425e-01 8.27129349e-33 1.00000000e+00] [9.38706575e-01 5.00000000e-01 5.00000000e-01] [6.12934253e-02 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 2.83799447e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.27855931e-01 5.00000000e-01 1.61395500e-17] [8.72144069e-01 5.00000000e-01 1.00000000e+00] [6.27855931e-01 5.93787151e-33 5.00000000e-01] [3.72144069e-01 0.00000000e+00 5.00000000e-01] [3.00977591e-01 5.00000000e-01 4.98792843e-18] [6.99022409e-01 5.00000000e-01 0.00000000e+00] [8.00977591e-01 1.38550335e-32 5.00000000e-01] [1.99022409e-01 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[45.64164324493572, -3.6147461404491164e-31, 2.6028336217110718e-14], [4.207557899521876e-47, 6.2274596024869995, -9.242264495729399e-17], [1.2218442210282007e-30, -8.3558290726461e-17, 7.982216490660288]]) forces = [[ 7.54503243e-11 2.22498536e-27 4.30275132e-26] [-7.54503243e-11 5.97554665e-43 -4.30275132e-26] [ 7.54503243e-11 -5.97554633e-43 4.30275102e-26] [-7.54503243e-11 -2.54589708e-27 -4.30275132e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.63677209e-11 -5.25621879e-43 3.78479220e-26] [-6.63677209e-11 5.25621944e-43 -3.78479281e-26] [ 6.63677209e-11 -5.25621879e-43 3.78479220e-26] [-6.63677209e-11 5.25621879e-43 -3.78479220e-26] [ 7.04702822e-10 -5.87941817e-26 4.01875145e-25] [-7.04702822e-10 -4.02440144e-26 -4.01875149e-25] [ 7.04702822e-10 -4.02440144e-26 4.01875151e-25] [-7.04702822e-10 -5.31292638e-26 -4.01875145e-25]] stress = [ 1.65296860e-11 5.68230555e-12 -3.58161951e-12 1.01937097e-27 -2.54698075e-42 6.13933197e-58] energy per atom = -11.644351235419453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0