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