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 11:50:58 -313.408615 35.5669 BFGS: 1 11:50:58 -311.615994 34.7644 BFGS: 2 11:50:58 -309.872008 33.9576 BFGS: 3 11:50:58 -308.171921 33.1694 BFGS: 4 11:50:58 -306.511991 32.4063 BFGS: 5 11:50:58 -304.889552 31.6697 BFGS: 6 11:50:58 -303.302670 30.9593 BFGS: 7 11:50:58 -301.749468 30.2738 BFGS: 8 11:50:58 -300.228682 29.6124 BFGS: 9 11:50:58 -298.738771 28.9737 BFGS: 10 11:50:58 -297.278580 28.3568 BFGS: 11 11:50:58 -295.847127 27.4837 BFGS: 12 11:50:58 -294.455655 26.9185 BFGS: 13 11:50:58 -293.090972 26.3682 BFGS: 14 11:50:58 -291.752092 25.8343 BFGS: 15 11:50:58 -290.438145 25.3167 BFGS: 16 11:50:58 -289.148424 24.8150 BFGS: 17 11:50:58 -287.882146 24.3292 BFGS: 18 11:50:58 -286.638823 23.8585 BFGS: 19 11:50:58 -285.417924 23.4023 BFGS: 20 11:50:58 -284.218867 22.9600 BFGS: 21 11:50:58 -283.041182 22.5313 BFGS: 22 11:50:58 -281.884422 22.1156 BFGS: 23 11:50:58 -280.748216 21.9864 BFGS: 24 11:50:58 -279.619323 21.3114 BFGS: 25 11:50:59 -278.522774 21.2092 BFGS: 26 11:50:59 -277.432556 20.5591 BFGS: 27 11:50:59 -276.374524 20.2056 BFGS: 28 11:50:59 -275.335548 19.8607 BFGS: 29 11:50:59 -274.314911 19.8005 BFGS: 30 11:50:59 -273.298808 19.1900 BFGS: 31 11:50:59 -272.313878 18.8757 BFGS: 32 11:50:59 -271.346620 18.5692 BFGS: 33 11:50:59 -270.396709 18.2710 BFGS: 34 11:50:59 -269.463767 17.9809 BFGS: 35 11:50:59 -268.547710 17.6990 BFGS: 36 11:50:59 -267.648020 17.4249 BFGS: 37 11:50:59 -266.764713 17.1586 BFGS: 38 11:50:59 -265.897391 16.8998 BFGS: 39 11:50:59 -265.046021 16.9293 BFGS: 40 11:50:59 -264.189613 16.3945 BFGS: 41 11:50:59 -263.363789 16.1587 BFGS: 42 11:50:59 -262.553544 15.9285 BFGS: 43 11:50:59 -261.758577 15.7042 BFGS: 44 11:50:59 -260.978905 15.4858 BFGS: 45 11:50:59 -260.213896 15.2734 BFGS: 46 11:50:59 -259.463570 15.0668 BFGS: 47 11:50:59 -258.727745 14.8659 BFGS: 48 11:50:59 -258.006253 14.9601 BFGS: 49 11:50:59 -257.262062 14.4709 BFGS: 50 11:50:59 -256.549309 14.2861 BFGS: 51 11:50:59 -255.851107 14.1052 BFGS: 52 11:50:59 -255.166702 13.9286 BFGS: 53 11:50:59 -254.496163 14.0514 BFGS: 54 11:50:59 -253.795879 13.4781 BFGS: 55 11:50:59 -253.134054 13.3163 BFGS: 56 11:50:59 -252.486219 13.1573 BFGS: 57 11:50:59 -251.852059 13.0014 BFGS: 58 11:50:59 -251.231276 12.8490 BFGS: 59 11:50:59 -250.623739 12.7002 BFGS: 60 11:50:59 -250.029255 12.5550 BFGS: 61 11:50:59 -249.447576 12.4134 BFGS: 62 11:50:59 -248.878532 12.2755 BFGS: 63 11:50:59 -248.322001 12.1411 BFGS: 64 11:50:59 -247.777824 12.0101 BFGS: 65 11:50:59 -247.246014 11.8821 BFGS: 66 11:50:59 -246.725896 11.7578 BFGS: 67 11:50:59 -246.217637 11.6366 BFGS: 68 11:50:59 -245.720995 11.5185 BFGS: 69 11:50:59 -245.235877 11.4033 BFGS: 70 11:50:59 -244.762384 11.2907 BFGS: 71 11:50:59 -244.299765 11.1811 BFGS: 72 11:50:59 -243.848179 11.0742 BFGS: 73 11:50:59 -243.407454 10.9697 BFGS: 74 11:50:59 -242.977379 10.8677 BFGS: 75 11:50:59 -242.557840 10.7681 BFGS: 76 11:50:59 -242.148555 10.6706 BFGS: 77 11:50:59 -241.749456 10.5753 BFGS: 78 11:50:59 -241.360332 10.4820 BFGS: 79 11:50:59 -240.980992 10.3907 BFGS: 80 11:50:59 -240.610523 9.7500 BFGS: 81 11:50:59 -240.291804 9.6812 BFGS: 82 11:50:59 -239.981895 9.6126 BFGS: 83 11:50:59 -239.680606 9.5441 BFGS: 84 11:50:59 -239.387658 9.4761 BFGS: 85 11:50:59 -239.102800 9.4086 BFGS: 86 11:50:59 -238.825861 9.3417 BFGS: 87 11:50:59 -238.556596 9.2753 BFGS: 88 11:50:59 -238.294759 9.2095 BFGS: 89 11:50:59 -238.040061 9.1442 BFGS: 90 11:50:59 -237.792522 9.0790 BFGS: 91 11:50:59 -237.551413 9.0147 BFGS: 92 11:50:59 -237.316696 8.9507 BFGS: 93 11:50:59 -237.088139 8.8870 BFGS: 94 11:50:59 -236.865475 8.8236 BFGS: 95 11:50:59 -236.648417 8.7604 BFGS: 96 11:50:59 -236.436641 8.6973 BFGS: 97 11:50:59 -236.229913 8.6342 BFGS: 98 11:50:59 -236.027889 8.5712 BFGS: 99 11:50:59 -235.830289 8.5080 BFGS: 100 11:50:59 -235.636680 8.1673 BFGS: 101 11:50:59 -235.469939 8.1048 BFGS: 102 11:50:59 -235.306857 8.0419 BFGS: 103 11:50:59 -235.147117 7.9783 BFGS: 104 11:50:59 -234.990316 7.9141 BFGS: 105 11:50:59 -234.836123 7.8493 BFGS: 106 11:50:59 -234.684194 7.7839 BFGS: 107 11:50:59 -234.534102 7.7178 BFGS: 108 11:50:59 -234.385534 7.6510 BFGS: 109 11:50:59 -234.238084 7.5835 BFGS: 110 11:50:59 -234.091323 7.5153 BFGS: 111 11:50:59 -233.944928 7.4464 BFGS: 112 11:50:59 -233.798511 7.3767 BFGS: 113 11:50:59 -233.651689 7.3064 BFGS: 114 11:50:59 -233.504075 7.2353 BFGS: 115 11:50:59 -233.355298 7.1635 BFGS: 116 11:50:59 -233.205016 7.0911 BFGS: 117 11:50:59 -233.052929 7.0179 BFGS: 118 11:50:59 -232.898601 6.9441 BFGS: 119 11:50:59 -232.741755 6.8698 BFGS: 120 11:50:59 -232.582046 6.7949 BFGS: 121 11:50:59 -232.419283 6.7195 BFGS: 122 11:50:59 -232.253134 6.6437 BFGS: 123 11:50:59 -232.083416 6.5674 BFGS: 124 11:50:59 -231.910056 6.4907 BFGS: 125 11:50:59 -231.732458 6.4138 BFGS: 126 11:50:59 -231.550688 6.3366 BFGS: 127 11:50:59 -231.364531 6.2593 BFGS: 128 11:50:59 -231.173924 6.1818 BFGS: 129 11:50:59 -230.978723 6.1043 BFGS: 130 11:50:59 -230.778893 6.0268 BFGS: 131 11:50:59 -230.574378 5.9494 BFGS: 132 11:50:59 -230.365146 5.8721 BFGS: 133 11:50:59 -230.151146 5.7950 BFGS: 134 11:50:59 -229.932440 5.7181 BFGS: 135 11:50:59 -229.708999 5.6416 BFGS: 136 11:50:59 -229.480888 5.5654 BFGS: 137 11:50:59 -229.248190 5.4896 BFGS: 138 11:50:59 -229.010943 5.4142 BFGS: 139 11:51:00 -228.769187 5.3393 BFGS: 140 11:51:00 -228.523087 5.2649 BFGS: 141 11:51:00 -228.272673 5.1911 BFGS: 142 11:51:00 -228.018077 5.1178 BFGS: 143 11:51:00 -227.759355 5.0452 BFGS: 144 11:51:00 -227.496669 4.9732 BFGS: 145 11:51:00 -227.230098 4.9018 BFGS: 146 11:51:00 -226.959808 4.8312 BFGS: 147 11:51:00 -226.685812 4.7612 BFGS: 148 11:51:00 -226.408273 4.6919 BFGS: 149 11:51:00 -226.127326 4.6234 BFGS: 150 11:51:00 -225.842792 4.7797 BFGS: 151 11:51:00 -225.508537 4.4879 BFGS: 152 11:51:00 -225.187763 4.4213 BFGS: 153 11:51:00 -224.864598 4.3554 BFGS: 154 11:51:00 -224.539154 4.2902 BFGS: 155 11:51:00 -224.211468 4.2259 BFGS: 156 11:51:00 -223.881673 4.1622 BFGS: 157 11:51:00 -223.549857 4.0993 BFGS: 158 11:51:00 -223.216101 4.0372 BFGS: 159 11:51:00 -222.880475 3.9759 BFGS: 160 11:51:00 -222.543054 3.9152 BFGS: 161 11:51:00 -222.203898 3.8554 BFGS: 162 11:51:00 -221.863091 3.7962 BFGS: 163 11:51:00 -221.520704 3.7378 BFGS: 164 11:51:00 -221.176843 3.6800 BFGS: 165 11:51:00 -220.831665 3.6229 BFGS: 166 11:51:00 -220.484897 3.5666 BFGS: 167 11:51:00 -220.136765 3.5111 BFGS: 168 11:51:00 -219.787360 3.4562 BFGS: 169 11:51:00 -219.436733 3.4020 BFGS: 170 11:51:00 -219.084915 3.3486 BFGS: 171 11:51:00 -218.732003 3.2957 BFGS: 172 11:51:00 -218.378031 3.2436 BFGS: 173 11:51:00 -218.022962 3.1921 BFGS: 174 11:51:00 -217.666954 3.1413 BFGS: 175 11:51:00 -217.310036 3.0911 BFGS: 176 11:51:00 -216.952217 3.0415 BFGS: 177 11:51:00 -216.593869 2.9926 BFGS: 178 11:51:00 -216.234453 2.9442 BFGS: 179 11:51:00 -215.874260 2.8965 BFGS: 180 11:51:00 -215.513359 2.8494 BFGS: 181 11:51:00 -215.151745 2.8029 BFGS: 182 11:51:00 -214.789490 2.7570 BFGS: 183 11:51:00 -214.426453 2.8665 BFGS: 184 11:51:00 -214.030721 2.6667 BFGS: 185 11:51:00 -213.643017 2.6224 BFGS: 186 11:51:00 -213.255301 2.5787 BFGS: 187 11:51:00 -212.867618 2.5356 BFGS: 188 11:51:00 -212.480008 2.4930 BFGS: 189 11:51:00 -212.092815 2.4509 BFGS: 190 11:51:00 -211.705378 2.4094 BFGS: 191 11:51:00 -211.318082 2.3684 BFGS: 192 11:51:00 -210.930932 2.3373 BFGS: 193 11:51:00 -210.543982 2.3101 BFGS: 194 11:51:00 -210.157184 2.2832 BFGS: 195 11:51:00 -209.770600 2.2564 BFGS: 196 11:51:00 -209.384274 2.2297 BFGS: 197 11:51:00 -208.998238 1.9713 BFGS: 198 11:51:00 -208.620623 1.9336 BFGS: 199 11:51:00 -208.243339 1.8964 BFGS: 200 11:51:00 -207.866346 1.8625 BFGS: 201 11:51:00 -207.489463 2.2017 BFGS: 202 11:51:00 -207.064881 1.8056 BFGS: 203 11:51:00 -206.651897 1.7758 BFGS: 204 11:51:00 -206.239990 1.7464 BFGS: 205 11:51:00 -205.829214 1.7173 BFGS: 206 11:51:00 -205.419389 1.9567 BFGS: 207 11:51:00 -204.979434 1.6559 BFGS: 208 11:51:00 -204.548252 1.6248 BFGS: 209 11:51:00 -204.118492 1.9455 BFGS: 210 11:51:00 -203.649273 1.5586 BFGS: 211 11:51:00 -203.192072 1.5249 BFGS: 212 11:51:00 -202.737039 1.4917 BFGS: 213 11:51:00 -202.283891 1.8040 BFGS: 214 11:51:00 -201.795676 1.4222 BFGS: 215 11:51:00 -201.319830 1.3872 BFGS: 216 11:51:00 -200.846637 1.3527 BFGS: 217 11:51:00 -200.376026 1.3188 BFGS: 218 11:51:00 -199.908034 1.2857 BFGS: 219 11:51:00 -199.442576 1.2582 BFGS: 220 11:51:00 -198.979688 1.2312 BFGS: 221 11:51:00 -198.519296 1.2045 BFGS: 222 11:51:00 -198.061418 1.1782 BFGS: 223 11:51:00 -197.606029 1.1522 BFGS: 224 11:51:00 -197.152809 1.3569 BFGS: 225 11:51:00 -196.677703 1.1017 BFGS: 226 11:51:00 -196.213054 1.0771 BFGS: 227 11:51:00 -195.750824 1.2602 BFGS: 228 11:51:00 -195.268499 1.0291 BFGS: 229 11:51:00 -194.797071 1.0057 BFGS: 230 11:51:00 -194.327632 1.3656 BFGS: 231 11:51:00 -193.820850 0.9603 BFGS: 232 11:51:00 -193.332119 0.9382 BFGS: 233 11:51:00 -192.846767 0.9165 BFGS: 234 11:51:01 -192.364748 0.8950 BFGS: 235 11:51:01 -191.886051 0.8739 BFGS: 236 11:51:01 -191.410638 0.8531 BFGS: 237 11:51:01 -190.938059 0.9815 BFGS: 238 11:51:01 -190.450866 0.8126 BFGS: 239 11:51:01 -189.975883 0.9402 BFGS: 240 11:51:01 -189.487067 0.7735 BFGS: 241 11:51:01 -189.011610 0.7544 BFGS: 242 11:51:01 -188.539628 0.7355 BFGS: 243 11:51:01 -188.071082 0.7170 BFGS: 244 11:51:01 -187.605953 0.6986 BFGS: 245 11:51:01 -187.144220 0.6806 BFGS: 246 11:51:01 -186.685871 0.6628 BFGS: 247 11:51:01 -186.230886 0.6453 BFGS: 248 11:51:01 -185.779236 0.6280 BFGS: 249 11:51:01 -185.330917 0.6109 BFGS: 250 11:51:01 -184.885915 0.5941 BFGS: 251 11:51:01 -184.444216 0.5775 BFGS: 252 11:51:01 -184.005812 0.5611 BFGS: 253 11:51:01 -183.570687 0.5450 BFGS: 254 11:51:01 -183.138837 0.5291 BFGS: 255 11:51:01 -182.710364 0.5133 BFGS: 256 11:51:01 -182.285050 0.4978 BFGS: 257 11:51:01 -181.863010 0.4825 BFGS: 258 11:51:01 -181.444247 0.4674 BFGS: 259 11:51:01 -181.028770 0.4525 BFGS: 260 11:51:01 -180.616589 0.4378 BFGS: 261 11:51:01 -180.207721 0.4233 BFGS: 262 11:51:01 -179.802185 0.4090 BFGS: 263 11:51:01 -179.400011 0.3948 BFGS: 264 11:51:01 -179.001235 0.3809 BFGS: 265 11:51:01 -178.605896 0.3671 BFGS: 266 11:51:01 -178.214049 0.3534 BFGS: 267 11:51:01 -177.825754 0.3400 BFGS: 268 11:51:01 -177.441091 0.3266 BFGS: 269 11:51:01 -177.060155 0.3134 BFGS: 270 11:51:01 -176.683067 0.3004 BFGS: 271 11:51:01 -176.309971 0.2875 BFGS: 272 11:51:01 -175.941046 0.2747 BFGS: 273 11:51:01 -175.576535 0.2621 BFGS: 274 11:51:01 -175.216751 0.2496 BFGS: 275 11:51:01 -174.862090 0.2371 BFGS: 276 11:51:01 -174.513137 0.2248 BFGS: 277 11:51:01 -174.170704 0.2125 BFGS: 278 11:51:01 -173.836053 0.2002 BFGS: 279 11:51:01 -173.511224 0.1879 BFGS: 280 11:51:01 -173.199863 0.1762 BFGS: 281 11:51:01 -172.908621 0.1842 BFGS: 282 11:51:02 -172.647523 0.1901 BFGS: 283 11:51:02 -172.425260 0.1931 BFGS: 284 11:51:02 -172.246589 0.1928 BFGS: 285 11:51:02 -172.114768 0.1892 BFGS: 286 11:51:02 -172.034143 0.1817 BFGS: 287 11:51:02 -172.012113 0.1698 BFGS: 288 11:51:02 -172.061666 0.1525 BFGS: 289 11:51:02 -172.207345 0.1276 BFGS: 290 11:51:02 -172.506068 0.0903 BFGS: 291 11:51:02 -172.880434 0.0529 BFGS: 292 11:51:02 -173.321389 0.0172 BFGS: 293 11:51:02 -173.622727 0.0141 BFGS: 294 11:51:02 -173.763448 0.0075 BFGS: 295 11:51:02 -173.824761 0.0015 BFGS: 296 11:51:02 -173.816114 0.0009 BFGS: 297 11:51:02 -173.812614 0.0007 BFGS: 298 11:51:02 -173.811365 0.0006 BFGS: 299 11:51:02 -173.810580 0.0002 BFGS: 300 11:51:02 -173.811498 0.0001 BFGS: 301 11:51:02 -173.812281 0.0000 BFGS: 302 11:51:02 -173.812418 0.0000 BFGS: 303 11:51:02 -173.812425 0.0000 BFGS: 304 11:51:02 -173.812426 0.0000 BFGS: 305 11:51:02 -173.812426 0.0000 BFGS: 306 11:51:02 -173.812424 0.0000 BFGS: 307 11:51:02 -173.812424 0.0000 BFGS: 308 11:51:02 -173.812426 0.0000 BFGS: 309 11:51:02 -173.812426 0.0000 BFGS: 310 11:51:02 -173.812424 0.0000 BFGS: 311 11:51:02 -173.812424 0.0000 BFGS: 312 11:51:02 -173.812426 0.0000 BFGS: 313 11:51:02 -173.812425 0.0000 BFGS: 314 11:51:02 -173.812425 0.0000 BFGS: 315 11:51:02 -173.812425 0.0000 BFGS: 316 11:51:02 -173.812425 0.0000 BFGS: 317 11:51:02 -173.812425 0.0000 BFGS: 318 11:51:02 -173.812426 0.0000 BFGS: 319 11:51:02 -173.812426 0.0000 BFGS: 320 11:51:02 -173.812426 0.0000 BFGS: 321 11:51:02 -173.812426 0.0000 BFGS: 322 11:51:02 -173.812426 0.0000 BFGS: 323 11:51:02 -173.812426 0.0000 BFGS: 324 11:51:02 -173.812426 0.0000 Minimization converged after 324 steps. Maximum force component: 2.0666338636172457e-10 eV/Angstrom Maximum stress component: 1.5859032724349512e-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 3.41391898e-32] [2.50000000e-01 2.50000000e-01 7.39682445e-33] [2.50000000e-01 7.50000000e-01 3.64151357e-32] [7.50000000e-01 2.50000000e-01 4.55189197e-33] [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([[10.831493659948608, 7.780209676783702e-36, 4.707014154428045e-31], [-4.36393660564063e-35, 10.831493659948608, -1.7759517665869515e-16], [9.161495269125277e-32, -7.780297411451822e-17, 10.831497521564938]]) forces = [[ 2.06663386e-10 2.06663386e-10 -3.38849117e-27] [-2.06663386e-10 -2.06663386e-10 3.38852455e-27] [-2.06663386e-10 2.06663386e-10 -3.38849534e-27] [ 2.06663386e-10 -2.06663386e-10 3.38852455e-27] [ 2.06663386e-10 2.06663386e-10 -3.38848230e-27] [-2.06663386e-10 -2.06663386e-10 3.38850786e-27] [-2.06663386e-10 2.06663386e-10 -3.38850786e-27] [ 2.06663386e-10 -2.06663386e-10 3.38850290e-27]] stress = [ 2.09893982e-11 2.09893982e-11 -1.58590327e-10 -6.66319138e-27 -2.62653770e-35 -1.27187531e-51] energy per atom = -21.72655319200631 =============================================== 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.