element(s): ['Si'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6881', '0.57703982', '0.8213634'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.8213634 0.8213634 0. ]] spacegroup = 139 cell = [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]] ========================================= Step Time Energy fmax BFGS: 0 17:31:57 -313.408615 35.566884 BFGS: 1 17:31:58 -311.615994 34.764437 BFGS: 2 17:31:58 -309.872008 33.957571 BFGS: 3 17:31:58 -308.171921 33.169357 BFGS: 4 17:31:58 -306.511991 32.406294 BFGS: 5 17:31:58 -304.889552 31.669686 BFGS: 6 17:31:58 -303.302670 30.959254 BFGS: 7 17:31:58 -301.749468 30.273807 BFGS: 8 17:31:58 -300.228682 29.612372 BFGS: 9 17:31:58 -298.738771 28.973741 BFGS: 10 17:31:58 -297.278580 28.356833 BFGS: 11 17:31:58 -295.847127 27.483659 BFGS: 12 17:31:58 -294.455655 26.918465 BFGS: 13 17:31:58 -293.090972 26.368227 BFGS: 14 17:31:58 -291.752092 25.834254 BFGS: 15 17:31:58 -290.438145 25.316680 BFGS: 16 17:31:58 -289.148424 24.815034 BFGS: 17 17:31:58 -287.882146 24.329216 BFGS: 18 17:31:58 -286.638823 23.858468 BFGS: 19 17:31:58 -285.417924 23.402260 BFGS: 20 17:31:58 -284.218867 22.960046 BFGS: 21 17:31:58 -283.041182 22.531322 BFGS: 22 17:31:58 -281.884422 22.115600 BFGS: 23 17:31:59 -280.748222 21.712409 BFGS: 24 17:31:59 -279.632356 21.320855 BFGS: 25 17:31:59 -278.535938 20.941423 BFGS: 26 17:31:59 -277.458869 20.573249 BFGS: 27 17:31:59 -276.400781 20.215940 BFGS: 28 17:31:59 -275.361583 19.869011 BFGS: 29 17:31:59 -274.340646 19.532375 BFGS: 30 17:31:59 -273.337842 19.205411 BFGS: 31 17:31:59 -272.352640 18.888070 BFGS: 32 17:31:59 -271.385074 18.856754 BFGS: 33 17:31:59 -270.420692 18.271669 BFGS: 34 17:31:59 -269.487211 17.983398 BFGS: 35 17:31:59 -268.570698 17.702409 BFGS: 36 17:31:59 -267.670700 17.428908 BFGS: 37 17:31:59 -266.787063 17.162865 BFGS: 38 17:31:59 -265.919507 16.904188 BFGS: 39 17:31:59 -265.067934 16.933941 BFGS: 40 17:31:59 -264.211307 16.681060 BFGS: 41 17:31:59 -263.369701 16.154255 BFGS: 42 17:31:59 -262.559064 15.926211 BFGS: 43 17:31:59 -261.763835 15.987864 BFGS: 44 17:31:59 -260.956239 15.476352 BFGS: 45 17:31:59 -260.179699 15.265424 BFGS: 46 17:31:59 -259.418265 15.058989 BFGS: 47 17:31:59 -258.671626 15.145668 BFGS: 48 17:31:59 -257.905560 14.651509 BFGS: 49 17:31:59 -257.171067 14.460624 BFGS: 50 17:31:59 -256.451195 14.273697 BFGS: 51 17:31:59 -255.745898 14.090945 BFGS: 52 17:31:59 -255.054451 13.912903 BFGS: 53 17:31:59 -254.376922 13.739447 BFGS: 54 17:31:59 -253.713114 13.469580 BFGS: 55 17:31:59 -253.069234 13.307244 BFGS: 56 17:31:59 -252.438869 13.148742 BFGS: 57 17:31:59 -251.821801 12.994154 BFGS: 58 17:31:59 -251.217825 12.843490 BFGS: 59 17:31:59 -250.626829 12.696716 BFGS: 60 17:31:59 -250.048675 12.553758 BFGS: 61 17:31:59 -249.483189 12.414530 BFGS: 62 17:31:59 -248.930174 12.278943 BFGS: 63 17:31:59 -248.389504 12.146881 BFGS: 64 17:31:59 -247.860987 12.018256 BFGS: 65 17:31:59 -247.344853 11.892508 BFGS: 66 17:31:59 -246.840183 11.770451 BFGS: 67 17:31:59 -246.347221 11.651490 BFGS: 68 17:31:59 -245.865826 11.535522 BFGS: 69 17:31:59 -245.395865 11.422433 BFGS: 70 17:31:59 -244.937439 11.311908 BFGS: 71 17:31:59 -244.489846 11.204286 BFGS: 72 17:31:59 -244.053090 11.099234 BFGS: 73 17:31:59 -243.627120 10.996655 BFGS: 74 17:31:59 -243.211690 10.896442 BFGS: 75 17:31:59 -242.806749 10.798488 BFGS: 76 17:31:59 -242.411999 10.702702 BFGS: 77 17:31:59 -242.027362 10.608978 BFGS: 78 17:31:59 -241.652524 10.517237 BFGS: 79 17:31:59 -241.287392 10.427363 BFGS: 80 17:31:59 -240.931804 10.339263 BFGS: 81 17:31:59 -240.585524 10.252847 BFGS: 82 17:31:59 -240.247655 9.634357 BFGS: 83 17:31:59 -239.960102 9.569351 BFGS: 84 17:31:59 -239.680837 9.504209 BFGS: 85 17:31:59 -239.409589 9.439141 BFGS: 86 17:31:59 -239.146048 9.374290 BFGS: 87 17:31:59 -238.890072 9.309717 BFGS: 88 17:31:59 -238.641404 9.245461 BFGS: 89 17:31:59 -238.399779 9.181530 BFGS: 90 17:31:59 -238.165143 9.117526 BFGS: 91 17:31:59 -237.936757 9.054226 BFGS: 92 17:31:59 -237.714640 8.991158 BFGS: 93 17:31:59 -237.498476 8.928279 BFGS: 94 17:32:00 -237.288018 8.865532 BFGS: 95 17:32:00 -237.082959 8.802859 BFGS: 96 17:32:00 -236.883023 8.740198 BFGS: 97 17:32:00 -236.687859 8.677493 BFGS: 98 17:32:00 -236.497218 8.614678 BFGS: 99 17:32:00 -236.310689 8.551696 BFGS: 100 17:32:00 -236.127947 8.208269 BFGS: 101 17:32:00 -235.971993 8.145784 BFGS: 102 17:32:00 -235.819403 8.082638 BFGS: 103 17:32:00 -235.669879 8.018810 BFGS: 104 17:32:00 -235.522946 7.954298 BFGS: 105 17:32:00 -235.378318 7.889077 BFGS: 106 17:32:00 -235.235598 7.823134 BFGS: 107 17:32:00 -235.094382 7.756446 BFGS: 108 17:32:00 -234.954291 8.051655 BFGS: 109 17:32:00 -234.742448 7.615928 BFGS: 110 17:32:00 -234.562473 7.545746 BFGS: 111 17:32:00 -234.382962 7.474764 BFGS: 112 17:32:00 -234.203596 7.403010 BFGS: 113 17:32:00 -234.024015 7.330522 BFGS: 114 17:32:00 -233.843869 7.257330 BFGS: 115 17:32:00 -233.662837 7.183470 BFGS: 116 17:32:00 -233.480594 7.108976 BFGS: 117 17:32:00 -233.296861 7.033798 BFGS: 118 17:32:00 -233.111209 6.958168 BFGS: 119 17:32:00 -232.923444 6.882023 BFGS: 120 17:32:00 -232.733307 6.805412 BFGS: 121 17:32:00 -232.540550 6.728388 BFGS: 122 17:32:00 -232.344956 6.650996 BFGS: 123 17:32:00 -232.146214 6.573295 BFGS: 124 17:32:00 -231.944435 6.495293 BFGS: 125 17:32:00 -231.739012 6.417135 BFGS: 126 17:32:01 -231.529997 6.338838 BFGS: 127 17:32:01 -231.317250 6.260463 BFGS: 128 17:32:01 -231.100685 6.182065 BFGS: 129 17:32:01 -230.880206 6.103704 BFGS: 130 17:32:01 -230.655752 6.025434 BFGS: 131 17:32:01 -230.427281 5.947317 BFGS: 132 17:32:01 -230.194771 5.869405 BFGS: 133 17:32:01 -229.958014 6.066120 BFGS: 134 17:32:01 -229.663642 5.713303 BFGS: 135 17:32:01 -229.388511 5.635993 BFGS: 136 17:32:01 -229.109974 5.559076 BFGS: 137 17:32:01 -228.828059 5.482602 BFGS: 138 17:32:01 -228.542787 5.406621 BFGS: 139 17:32:01 -228.254304 5.331170 BFGS: 140 17:32:01 -227.962604 5.256284 BFGS: 141 17:32:01 -227.667792 5.182005 BFGS: 142 17:32:01 -227.369772 5.356684 BFGS: 143 17:32:01 -227.019976 5.034666 BFGS: 144 17:32:01 -226.687478 4.962074 BFGS: 145 17:32:01 -226.352795 4.890187 BFGS: 146 17:32:01 -226.016025 4.819018 BFGS: 147 17:32:01 -225.677301 4.748582 BFGS: 148 17:32:01 -225.336608 4.678897 BFGS: 149 17:32:01 -224.994110 4.609971 BFGS: 150 17:32:02 -224.649631 4.769765 BFGS: 151 17:32:02 -224.259285 4.473958 BFGS: 152 17:32:02 -223.885087 4.407134 BFGS: 153 17:32:02 -223.509917 4.341104 BFGS: 154 17:32:02 -223.133877 4.275863 BFGS: 155 17:32:02 -222.757036 4.211415 BFGS: 156 17:32:02 -222.379492 4.147754 BFGS: 157 17:32:02 -222.001241 4.084884 BFGS: 158 17:32:02 -221.622350 4.022799 BFGS: 159 17:32:02 -221.242902 3.961492 BFGS: 160 17:32:02 -220.862644 4.106564 BFGS: 161 17:32:02 -220.443054 4.044527 BFGS: 162 17:32:02 -220.024181 3.781581 BFGS: 163 17:32:02 -219.619862 3.723084 BFGS: 164 17:32:02 -219.215680 3.665418 BFGS: 165 17:32:02 -218.811610 3.608571 BFGS: 166 17:32:03 -218.407747 3.746156 BFGS: 167 17:32:03 -217.968992 3.496901 BFGS: 168 17:32:03 -217.544454 3.442162 BFGS: 169 17:32:03 -217.120713 3.388153 BFGS: 170 17:32:03 -216.697824 3.334863 BFGS: 171 17:32:03 -216.275729 3.282288 BFGS: 172 17:32:03 -215.854498 3.230413 BFGS: 173 17:32:03 -215.434120 3.179237 BFGS: 174 17:32:03 -215.014641 3.128742 BFGS: 175 17:32:03 -214.596052 3.078921 BFGS: 176 17:32:03 -214.178374 3.029768 BFGS: 177 17:32:03 -213.761149 3.255418 BFGS: 178 17:32:03 -213.294867 2.933233 BFGS: 179 17:32:03 -212.848533 2.885917 BFGS: 180 17:32:03 -212.403350 3.106292 BFGS: 181 17:32:03 -211.913734 2.793211 BFGS: 182 17:32:03 -211.444511 2.747817 BFGS: 183 17:32:03 -210.977522 2.703053 BFGS: 184 17:32:03 -210.512759 2.658912 BFGS: 185 17:32:04 -210.050203 2.615382 BFGS: 186 17:32:04 -209.589785 2.572461 BFGS: 187 17:32:04 -209.131540 2.530134 BFGS: 188 17:32:04 -208.675452 2.488389 BFGS: 189 17:32:04 -208.221529 2.447220 BFGS: 190 17:32:04 -207.769682 2.406620 BFGS: 191 17:32:04 -207.319939 2.366580 BFGS: 192 17:32:04 -206.872306 2.327087 BFGS: 193 17:32:04 -206.426755 2.288132 BFGS: 194 17:32:04 -205.983243 2.249716 BFGS: 195 17:32:04 -205.541769 2.211822 BFGS: 196 17:32:04 -205.102348 2.174441 BFGS: 197 17:32:04 -204.664577 2.284004 BFGS: 198 17:32:04 -204.207936 1.959302 BFGS: 199 17:32:04 -203.774316 1.923463 BFGS: 200 17:32:04 -203.342864 1.888116 BFGS: 201 17:32:04 -202.913583 1.853249 BFGS: 202 17:32:04 -202.486458 1.818850 BFGS: 203 17:32:04 -202.061442 1.784920 BFGS: 204 17:32:04 -201.638847 1.751129 BFGS: 205 17:32:04 -201.218026 1.718122 BFGS: 206 17:32:04 -200.799273 1.685562 BFGS: 207 17:32:04 -200.382611 1.653433 BFGS: 208 17:32:04 -199.967971 1.621737 BFGS: 209 17:32:04 -199.555380 1.590462 BFGS: 210 17:32:04 -199.144685 1.700834 BFGS: 211 17:32:04 -198.716754 1.529347 BFGS: 212 17:32:04 -198.301534 1.499391 BFGS: 213 17:32:05 -197.888256 1.610694 BFGS: 214 17:32:05 -197.458572 1.440873 BFGS: 215 17:32:05 -197.041777 1.412191 BFGS: 216 17:32:05 -196.627251 1.383886 BFGS: 217 17:32:05 -196.214934 1.355963 BFGS: 218 17:32:05 -195.804845 1.328407 BFGS: 219 17:32:05 -195.396925 1.301222 BFGS: 220 17:32:05 -194.991202 1.274392 BFGS: 221 17:32:05 -194.587626 1.247919 BFGS: 222 17:32:05 -194.186188 1.221794 BFGS: 223 17:32:05 -193.786874 1.196013 BFGS: 224 17:32:05 -193.389671 1.170571 BFGS: 225 17:32:05 -192.994573 1.145460 BFGS: 226 17:32:05 -192.601546 1.120679 BFGS: 227 17:32:05 -192.210769 1.096220 BFGS: 228 17:32:05 -191.821868 1.072080 BFGS: 229 17:32:05 -191.435011 1.048253 BFGS: 230 17:32:05 -191.050190 1.024732 BFGS: 231 17:32:05 -190.667353 1.001520 BFGS: 232 17:32:05 -190.286525 0.978604 BFGS: 233 17:32:05 -189.907686 0.955982 BFGS: 234 17:32:05 -189.530808 0.933653 BFGS: 235 17:32:05 -189.155903 0.911608 BFGS: 236 17:32:05 -188.782609 1.026809 BFGS: 237 17:32:05 -188.395370 0.868601 BFGS: 238 17:32:05 -188.021708 0.847459 BFGS: 239 17:32:05 -187.650052 0.826585 BFGS: 240 17:32:05 -187.280373 0.805978 BFGS: 241 17:32:05 -186.912673 0.785632 BFGS: 242 17:32:05 -186.546948 0.765542 BFGS: 243 17:32:05 -186.183185 0.745705 BFGS: 244 17:32:05 -185.821355 0.726120 BFGS: 245 17:32:05 -185.461469 0.706779 BFGS: 246 17:32:05 -185.103521 0.687678 BFGS: 247 17:32:05 -184.747497 0.668817 BFGS: 248 17:32:05 -184.393385 0.650191 BFGS: 249 17:32:05 -184.041188 0.631795 BFGS: 250 17:32:05 -183.690897 0.613627 BFGS: 251 17:32:05 -183.342512 0.595682 BFGS: 252 17:32:05 -182.996023 0.577957 BFGS: 253 17:32:05 -182.651425 0.560450 BFGS: 254 17:32:05 -182.308717 0.543156 BFGS: 255 17:32:05 -181.968001 0.525947 BFGS: 256 17:32:05 -181.629054 0.509076 BFGS: 257 17:32:05 -181.291996 0.492409 BFGS: 258 17:32:05 -180.956826 0.475942 BFGS: 259 17:32:05 -180.623552 0.459671 BFGS: 260 17:32:05 -180.292172 0.443594 BFGS: 261 17:32:05 -179.962690 0.427708 BFGS: 262 17:32:05 -179.635116 0.412009 BFGS: 263 17:32:05 -179.309449 0.396494 BFGS: 264 17:32:05 -178.985710 0.381160 BFGS: 265 17:32:05 -178.663910 0.366004 BFGS: 266 17:32:05 -178.344067 0.351022 BFGS: 267 17:32:05 -178.026203 0.336211 BFGS: 268 17:32:05 -177.710336 0.321568 BFGS: 269 17:32:05 -177.396488 0.307090 BFGS: 270 17:32:05 -177.084700 0.292773 BFGS: 271 17:32:05 -176.775011 0.278614 BFGS: 272 17:32:05 -176.467472 0.264609 BFGS: 273 17:32:05 -176.162131 0.250754 BFGS: 274 17:32:06 -175.859057 0.237046 BFGS: 275 17:32:06 -175.558343 0.223479 BFGS: 276 17:32:06 -175.260092 0.210049 BFGS: 277 17:32:06 -174.964427 0.196752 BFGS: 278 17:32:06 -174.671532 0.183580 BFGS: 279 17:32:06 -174.381627 0.170528 BFGS: 280 17:32:06 -174.095013 0.157585 BFGS: 281 17:32:06 -173.812149 0.144740 BFGS: 282 17:32:06 -173.533684 0.131978 BFGS: 283 17:32:06 -173.260760 0.130961 BFGS: 284 17:32:06 -172.995479 0.137211 BFGS: 285 17:32:06 -172.742729 0.142496 BFGS: 286 17:32:06 -172.566583 0.145067 BFGS: 287 17:32:06 -172.379172 0.145409 BFGS: 288 17:32:06 -172.245751 0.141665 BFGS: 289 17:32:06 -172.182429 0.132569 BFGS: 290 17:32:06 -172.219732 0.115679 BFGS: 291 17:32:06 -172.443613 0.084028 BFGS: 292 17:32:06 -172.838528 0.047320 BFGS: 293 17:32:06 -173.333432 0.019519 BFGS: 294 17:32:06 -173.693318 0.011862 BFGS: 295 17:32:06 -173.808378 0.003930 BFGS: 296 17:32:06 -173.819835 0.000620 BFGS: 297 17:32:06 -173.813388 0.000073 BFGS: 298 17:32:06 -173.812442 0.000064 BFGS: 299 17:32:06 -173.812377 0.000055 BFGS: 300 17:32:06 -173.812306 0.000009 BFGS: 301 17:32:06 -173.812384 0.000002 BFGS: 302 17:32:06 -173.812425 0.000000 BFGS: 303 17:32:06 -173.812424 0.000000 BFGS: 304 17:32:06 -173.812425 0.000000 BFGS: 305 17:32:06 -173.812425 0.000000 BFGS: 306 17:32:06 -173.812425 0.000000 BFGS: 307 17:32:06 -173.812425 0.000000 BFGS: 308 17:32:06 -173.812425 0.000000 BFGS: 309 17:32:06 -173.812426 0.000000 BFGS: 310 17:32:06 -173.812426 0.000000 BFGS: 311 17:32:06 -173.812426 0.000000 BFGS: 312 17:32:06 -173.812426 0.000000 BFGS: 313 17:32:06 -173.812425 0.000000 BFGS: 314 17:32:06 -173.812426 0.000000 BFGS: 315 17:32:07 -173.812425 0.000000 BFGS: 316 17:32:07 -173.812426 0.000000 BFGS: 317 17:32:07 -173.812425 0.000000 BFGS: 318 17:32:07 -173.812425 0.000000 BFGS: 319 17:32:07 -173.812425 0.000000 BFGS: 320 17:32:07 -173.812425 0.000000 BFGS: 321 17:32:07 -173.812426 0.000000 BFGS: 322 17:32:07 -173.812426 0.000000 BFGS: 323 17:32:07 -173.812426 0.000000 BFGS: 324 17:32:07 -173.812426 0.000000 BFGS: 325 17:32:07 -173.812426 0.000000 BFGS: 326 17:32:07 -173.812426 0.000000 BFGS: 327 17:32:07 -173.812426 0.000000 Minimization converged after 327 steps. Maximum force component: 5.766649256409894e-12 eV/Angstrom Maximum stress component: 1.6537475217143015e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.50000000e-01 7.50000000e-01 4.55189197e-33] [2.50000000e-01 2.50000000e-01 6.82783796e-33] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 1.59316219e-32] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01]] cellpar = Cell([[10.831493656212688, -1.1786921708021428e-35, -5.312588729978637e-31], [-2.499081541628909e-35, 10.831493656212706, -2.224012776646846e-16], [-1.6787535206575678e-31, -3.022507250051225e-20, 10.831497517335384]]) forces = [[ 5.76664926e-12 5.76664926e-12 -1.18405661e-28] [-5.76664926e-12 -5.76664926e-12 1.18405661e-28] [-5.76664925e-12 5.76664925e-12 -1.18405661e-28] [ 5.76664925e-12 -5.76664925e-12 1.18405661e-28] [ 5.76664926e-12 5.76664926e-12 -1.18405661e-28] [-5.76664925e-12 -5.76664926e-12 1.18405661e-28] [-5.76664926e-12 5.76664925e-12 -1.18405661e-28] [ 5.76664925e-12 -5.76664925e-12 1.18405661e-28]] stress = [ 1.79122407e-11 1.79122407e-11 -1.65374752e-10 -7.62066702e-27 -1.55950639e-35 -8.05932110e-52] energy per atom = -21.72655320131996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI8_139_h, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.