element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 14:41:03 -421.217958 9.099097 BFGS: 1 14:41:03 -422.949231 9.094809 BFGS: 2 14:41:03 -424.618570 9.081392 BFGS: 3 14:41:03 -426.244203 9.062846 BFGS: 4 14:41:03 -427.835278 9.038928 BFGS: 5 14:41:03 -429.397626 9.011617 BFGS: 6 14:41:03 -430.935626 8.981715 BFGS: 7 14:41:03 -432.453034 8.951649 BFGS: 8 14:41:04 -433.952658 8.918203 BFGS: 9 14:41:04 -435.437053 8.883455 BFGS: 10 14:41:04 -436.908404 8.850869 BFGS: 11 14:41:04 -438.367532 8.813946 BFGS: 12 14:41:04 -439.816352 8.777790 BFGS: 13 14:41:04 -441.255563 8.738389 BFGS: 14 14:41:04 -442.686016 8.697718 BFGS: 15 14:41:04 -444.108150 8.655619 BFGS: 16 14:41:04 -445.522353 8.612914 BFGS: 17 14:41:04 -446.928757 8.567674 BFGS: 18 14:41:04 -448.327238 8.520638 BFGS: 19 14:41:04 -449.717672 8.471743 BFGS: 20 14:41:04 -451.099821 8.420929 BFGS: 21 14:41:04 -452.473352 8.368155 BFGS: 22 14:41:04 -453.837855 8.313406 BFGS: 23 14:41:04 -455.192986 8.258663 BFGS: 24 14:41:04 -456.537873 8.200148 BFGS: 25 14:41:04 -457.872194 8.139711 BFGS: 26 14:41:04 -459.195423 8.077482 BFGS: 27 14:41:04 -460.507041 8.015117 BFGS: 28 14:41:04 -461.806911 7.949614 BFGS: 29 14:41:04 -463.094214 7.884195 BFGS: 30 14:41:04 -464.368532 7.817921 BFGS: 31 14:41:04 -465.629252 7.748349 BFGS: 32 14:41:04 -466.875571 7.677750 BFGS: 33 14:41:04 -468.106911 7.606175 BFGS: 34 14:41:04 -469.322725 7.533737 BFGS: 35 14:41:04 -470.522490 7.460547 BFGS: 36 14:41:04 -471.705713 7.386722 BFGS: 37 14:41:04 -472.872201 7.314283 BFGS: 38 14:41:04 -474.021283 7.239717 BFGS: 39 14:41:04 -475.153403 7.165216 BFGS: 40 14:41:04 -476.267675 7.090336 BFGS: 41 14:41:04 -477.364003 7.020976 BFGS: 42 14:41:04 -478.442484 6.950833 BFGS: 43 14:41:04 -479.502490 6.877728 BFGS: 44 14:41:04 -480.544429 6.803729 BFGS: 45 14:41:04 -481.568461 6.730232 BFGS: 46 14:41:05 -482.575165 6.661452 BFGS: 47 14:41:05 -483.564700 6.591956 BFGS: 48 14:41:05 -484.537853 6.522912 BFGS: 49 14:41:05 -485.495670 6.454876 BFGS: 50 14:41:05 -486.439080 6.388038 BFGS: 51 14:41:05 -487.369362 6.325729 BFGS: 52 14:41:05 -488.287171 6.263246 BFGS: 53 14:41:05 -489.193751 6.200743 BFGS: 54 14:41:05 -490.090385 6.140401 BFGS: 55 14:41:05 -490.978477 6.082492 BFGS: 56 14:41:05 -491.859751 6.026365 BFGS: 57 14:41:05 -492.735661 5.971936 BFGS: 58 14:41:05 -493.607050 5.919299 BFGS: 59 14:41:05 -494.475223 5.868436 BFGS: 60 14:41:05 -495.341345 5.819126 BFGS: 61 14:41:05 -496.206465 5.772820 BFGS: 62 14:41:05 -497.071403 5.726432 BFGS: 63 14:41:05 -497.937065 5.682232 BFGS: 64 14:41:05 -498.803477 5.637949 BFGS: 65 14:41:05 -499.670367 5.591633 BFGS: 66 14:41:05 -500.538226 5.545984 BFGS: 67 14:41:05 -501.408301 5.499835 BFGS: 68 14:41:05 -502.278653 5.453403 BFGS: 69 14:41:05 -503.149976 5.406728 BFGS: 70 14:41:05 -504.022151 5.358391 BFGS: 71 14:41:05 -504.894808 5.310144 BFGS: 72 14:41:05 -505.768171 5.260302 BFGS: 73 14:41:05 -506.641773 5.209104 BFGS: 74 14:41:05 -507.515673 5.157162 BFGS: 75 14:41:05 -508.389678 5.104034 BFGS: 76 14:41:05 -509.263748 5.049917 BFGS: 77 14:41:05 -510.137702 4.994602 BFGS: 78 14:41:05 -511.011445 4.938149 BFGS: 79 14:41:05 -511.884768 4.880426 BFGS: 80 14:41:05 -512.757657 4.823181 BFGS: 81 14:41:06 -513.630128 4.762992 BFGS: 82 14:41:06 -514.501488 4.701140 BFGS: 83 14:41:06 -515.371612 4.638002 BFGS: 84 14:41:06 -516.240119 4.573199 BFGS: 85 14:41:06 -517.106809 4.506928 BFGS: 86 14:41:06 -517.971262 4.438916 BFGS: 87 14:41:06 -518.833247 4.369279 BFGS: 88 14:41:06 -519.692454 4.299807 BFGS: 89 14:41:06 -520.548736 4.228242 BFGS: 90 14:41:06 -521.401684 4.154745 BFGS: 91 14:41:06 -522.251494 4.079205 BFGS: 92 14:41:06 -523.097102 4.002336 BFGS: 93 14:41:06 -523.938492 3.921728 BFGS: 94 14:41:06 -524.775213 3.841009 BFGS: 95 14:41:06 -525.607759 3.756297 BFGS: 96 14:41:06 -526.435682 3.670629 BFGS: 97 14:41:06 -527.259407 3.582034 BFGS: 98 14:41:06 -528.079987 3.492976 BFGS: 99 14:41:06 -528.897123 3.401132 BFGS: 100 14:41:06 -529.712124 3.309021 BFGS: 101 14:41:06 -530.525307 3.218109 BFGS: 102 14:41:06 -531.338418 3.204276 BFGS: 103 14:41:06 -532.152146 3.184587 BFGS: 104 14:41:06 -532.967232 3.154236 BFGS: 105 14:41:06 -533.784115 3.114989 BFGS: 106 14:41:06 -534.602418 3.063873 BFGS: 107 14:41:06 -535.423225 3.002098 BFGS: 108 14:41:06 -536.245743 2.929412 BFGS: 109 14:41:06 -537.070715 2.843376 BFGS: 110 14:41:06 -537.897549 2.749828 BFGS: 111 14:41:06 -538.726335 2.637031 BFGS: 112 14:41:06 -539.555854 2.518743 BFGS: 113 14:41:07 -540.386248 2.380125 BFGS: 114 14:41:07 -541.216566 2.237221 BFGS: 115 14:41:07 -542.046543 2.127841 BFGS: 116 14:41:07 -542.875795 2.220072 BFGS: 117 14:41:07 -543.703551 2.316862 BFGS: 118 14:41:07 -544.529176 2.400365 BFGS: 119 14:41:07 -545.350744 2.500082 BFGS: 120 14:41:07 -546.169137 2.576015 BFGS: 121 14:41:07 -546.981643 2.671118 BFGS: 122 14:41:07 -547.789660 2.743710 BFGS: 123 14:41:07 -548.590700 2.827490 BFGS: 124 14:41:07 -549.385307 2.901776 BFGS: 125 14:41:07 -550.171599 2.968088 BFGS: 126 14:41:07 -550.949142 3.043028 BFGS: 127 14:41:07 -551.718251 3.094293 BFGS: 128 14:41:07 -552.476249 3.167097 BFGS: 129 14:41:07 -553.224353 3.194524 BFGS: 130 14:41:07 -553.958202 3.261044 BFGS: 131 14:41:07 -554.682072 3.282779 BFGS: 132 14:41:07 -555.391303 3.443872 BFGS: 133 14:41:07 -556.090926 3.804022 BFGS: 134 14:41:07 -556.776780 4.377792 BFGS: 135 14:41:07 -557.453543 4.754390 BFGS: 136 14:41:07 -558.117518 5.420396 BFGS: 137 14:41:07 -558.773244 5.725857 BFGS: 138 14:41:07 -559.417234 6.518725 BFGS: 139 14:41:07 -560.054592 6.871723 BFGS: 140 14:41:07 -560.686528 7.555997 BFGS: 141 14:41:07 -561.319224 8.079101 BFGS: 142 14:41:07 -561.957370 8.678312 BFGS: 143 14:41:08 -562.605206 9.283131 BFGS: 144 14:41:08 -563.268938 9.848283 BFGS: 145 14:41:08 -563.950969 10.500188 BFGS: 146 14:41:08 -564.658652 11.046125 BFGS: 147 14:41:08 -565.390259 11.725554 BFGS: 148 14:41:08 -566.149608 12.278651 BFGS: 149 14:41:08 -566.934193 12.945510 BFGS: 150 14:41:08 -567.739993 13.549758 BFGS: 151 14:41:08 -568.556248 14.203426 BFGS: 152 14:41:08 -569.358648 14.989962 BFGS: 153 14:41:08 -570.107759 15.662662 BFGS: 154 14:41:08 -570.828461 16.554654 BFGS: 155 14:41:08 -571.616343 17.048635 BFGS: 156 14:41:08 -572.418571 17.907481 BFGS: 157 14:41:08 -573.277167 18.280097 BFGS: 158 14:41:08 -574.196189 18.898598 BFGS: 159 14:41:08 -575.191041 19.272174 BFGS: 160 14:41:08 -576.259239 19.613044 BFGS: 161 14:41:08 -577.404444 20.005227 BFGS: 162 14:41:08 -578.635229 20.128267 BFGS: 163 14:41:08 -579.948317 20.495991 BFGS: 164 14:41:08 -581.349232 20.476343 BFGS: 165 14:41:08 -582.843681 20.767883 BFGS: 166 14:41:08 -584.442199 20.615035 BFGS: 167 14:41:08 -586.149754 20.760486 BFGS: 168 14:41:08 -587.982536 20.476032 BFGS: 169 14:41:08 -589.960984 20.353272 BFGS: 170 14:41:08 -592.102234 19.939273 BFGS: 171 14:41:08 -594.416664 19.562681 BFGS: 172 14:41:08 -596.903959 19.042047 BFGS: 173 14:41:08 -599.561735 18.484022 BFGS: 174 14:41:08 -602.397135 17.840150 BFGS: 175 14:41:09 -605.246382 17.142172 BFGS: 176 14:41:09 -608.085846 16.416120 BFGS: 177 14:41:09 -610.924203 15.648507 BFGS: 178 14:41:09 -613.765198 14.882642 BFGS: 179 14:41:09 -616.621083 14.093183 BFGS: 180 14:41:09 -619.506276 13.354015 BFGS: 181 14:41:09 -622.436339 12.601007 BFGS: 182 14:41:09 -625.421748 11.915425 BFGS: 183 14:41:09 -628.321732 11.258042 BFGS: 184 14:41:09 -631.127742 10.695736 BFGS: 185 14:41:09 -633.847258 10.161624 BFGS: 186 14:41:09 -636.499058 9.668943 BFGS: 187 14:41:09 -639.115787 9.198889 BFGS: 188 14:41:09 -641.747093 8.715065 BFGS: 189 14:41:09 -644.474516 8.221664 BFGS: 190 14:41:09 -647.397782 7.674594 BFGS: 191 14:41:09 -650.654285 7.155694 BFGS: 192 14:41:09 -653.883869 6.604456 BFGS: 193 14:41:09 -656.517942 6.089450 BFGS: 194 14:41:09 -658.687683 5.905273 BFGS: 195 14:41:09 -660.594942 5.915909 BFGS: 196 14:41:09 -662.157275 6.030072 BFGS: 197 14:41:09 -663.286926 6.186055 BFGS: 198 14:41:09 -664.086222 6.328425 BFGS: 199 14:41:09 -664.695377 6.463292 BFGS: 200 14:41:09 -665.249576 6.561908 BFGS: 201 14:41:09 -665.839772 6.623877 BFGS: 202 14:41:09 -666.488300 6.639274 BFGS: 203 14:41:09 -667.159629 6.607981 BFGS: 204 14:41:09 -667.776244 6.534743 BFGS: 205 14:41:09 -668.298163 6.408010 BFGS: 206 14:41:10 -668.791902 6.280736 BFGS: 207 14:41:10 -669.261699 6.309581 BFGS: 208 14:41:10 -669.707557 6.330770 BFGS: 209 14:41:10 -670.147174 6.338211 BFGS: 210 14:41:10 -670.579358 6.341848 BFGS: 211 14:41:10 -671.014052 6.343242 BFGS: 212 14:41:10 -671.452527 6.343502 BFGS: 213 14:41:10 -671.901534 6.344346 BFGS: 214 14:41:10 -672.359708 6.345587 BFGS: 215 14:41:10 -672.820570 6.348026 BFGS: 216 14:41:10 -673.285653 6.351546 BFGS: 217 14:41:10 -673.755481 6.355577 BFGS: 218 14:41:10 -674.230135 6.359836 BFGS: 219 14:41:10 -674.708039 6.363676 BFGS: 220 14:41:10 -675.193423 6.367496 BFGS: 221 14:41:10 -675.691416 6.373564 BFGS: 222 14:41:10 -676.201976 6.381961 BFGS: 223 14:41:10 -676.723861 6.390471 BFGS: 224 14:41:10 -677.217499 6.400554 BFGS: 225 14:41:10 -677.669665 6.410932 BFGS: 226 14:41:10 -678.096802 6.421645 BFGS: 227 14:41:10 -678.518127 6.434172 BFGS: 228 14:41:10 -678.935135 6.444395 BFGS: 229 14:41:10 -679.319085 6.463081 BFGS: 230 14:41:10 -679.668728 6.488722 BFGS: 231 14:41:10 -680.043868 6.504565 BFGS: 232 14:41:10 -680.487993 6.503990 BFGS: 233 14:41:10 -680.979740 6.594593 BFGS: 234 14:41:10 -681.468478 6.923756 BFGS: 235 14:41:10 -681.927787 7.248865 BFGS: 236 14:41:10 -682.391202 7.552276 BFGS: 237 14:41:11 -682.894846 7.894710 BFGS: 238 14:41:11 -683.443428 8.207943 BFGS: 239 14:41:11 -684.030108 8.592566 BFGS: 240 14:41:11 -684.635438 8.855061 BFGS: 241 14:41:11 -685.279133 9.304373 BFGS: 242 14:41:11 -685.963096 9.322852 BFGS: 243 14:41:11 -686.732457 9.656080 BFGS: 244 14:41:11 -687.658155 10.068383 BFGS: 245 14:41:11 -688.547430 10.058714 BFGS: 246 14:41:11 -689.216218 11.541928 BFGS: 247 14:41:11 -690.154940 12.036939 BFGS: 248 14:41:11 -691.038121 12.042943 BFGS: 249 14:41:11 -691.724573 11.990140 BFGS: 250 14:41:11 -692.292867 11.866347 BFGS: 251 14:41:11 -692.747340 11.754152 BFGS: 252 14:41:11 -693.184549 11.652805 BFGS: 253 14:41:11 -693.636353 11.557028 BFGS: 254 14:41:11 -694.108380 11.461440 BFGS: 255 14:41:11 -694.602521 11.372710 BFGS: 256 14:41:11 -695.119708 11.286434 BFGS: 257 14:41:11 -695.656740 11.203724 BFGS: 258 14:41:11 -696.207212 11.123574 BFGS: 259 14:41:11 -696.773941 11.046018 BFGS: 260 14:41:11 -697.354621 10.972000 BFGS: 261 14:41:11 -697.947965 10.900676 BFGS: 262 14:41:11 -698.552492 10.834577 BFGS: 263 14:41:11 -699.168001 10.769414 BFGS: 264 14:41:11 -699.792381 10.705949 BFGS: 265 14:41:11 -700.424343 10.646801 BFGS: 266 14:41:11 -701.060499 10.589683 BFGS: 267 14:41:12 -701.704053 10.536055 BFGS: 268 14:41:12 -702.354651 10.485486 BFGS: 269 14:41:12 -703.011562 10.442926 BFGS: 270 14:41:12 -703.671241 10.395686 BFGS: 271 14:41:12 -704.334588 10.352644 BFGS: 272 14:41:12 -705.000724 10.313262 BFGS: 273 14:41:12 -705.669709 10.277373 BFGS: 274 14:41:12 -706.341213 10.244739 BFGS: 275 14:41:12 -707.013698 10.215302 BFGS: 276 14:41:12 -707.687531 10.188770 BFGS: 277 14:41:12 -708.362145 10.165436 BFGS: 278 14:41:12 -709.033600 10.147042 BFGS: 279 14:41:12 -709.705735 10.128113 BFGS: 280 14:41:12 -710.375291 10.113313 BFGS: 281 14:41:12 -711.044016 10.101482 BFGS: 282 14:41:12 -711.711504 10.092811 BFGS: 283 14:41:12 -712.377540 10.087000 BFGS: 284 14:41:12 -713.042023 10.084040 BFGS: 285 14:41:12 -713.702974 10.083300 BFGS: 286 14:41:12 -714.362611 10.085880 BFGS: 287 14:41:12 -715.020209 10.092537 BFGS: 288 14:41:12 -715.676135 10.100448 BFGS: 289 14:41:12 -716.328996 10.110000 BFGS: 290 14:41:12 -716.981054 10.122116 BFGS: 291 14:41:12 -717.632602 10.136607 BFGS: 292 14:41:12 -718.282292 10.152396 BFGS: 293 14:41:13 -718.931708 10.171020 BFGS: 294 14:41:13 -719.581834 10.191731 BFGS: 295 14:41:13 -720.231970 10.214655 BFGS: 296 14:41:13 -720.883607 10.237256 BFGS: 297 14:41:13 -721.537094 10.263472 BFGS: 298 14:41:13 -722.192811 10.291257 BFGS: 299 14:41:13 -722.851374 10.320466 BFGS: 300 14:41:13 -723.513136 10.351056 BFGS: 301 14:41:13 -724.178460 10.385826 BFGS: 302 14:41:13 -724.847137 10.417886 BFGS: 303 14:41:13 -725.520085 10.451571 BFGS: 304 14:41:13 -726.196089 10.485939 BFGS: 305 14:41:13 -726.876800 10.520943 BFGS: 306 14:41:13 -727.562482 10.556178 BFGS: 307 14:41:13 -728.253019 10.591716 BFGS: 308 14:41:13 -728.948520 10.627184 BFGS: 309 14:41:13 -729.648911 10.662469 BFGS: 310 14:41:13 -730.354190 10.697284 BFGS: 311 14:41:13 -731.064484 10.731445 BFGS: 312 14:41:13 -731.778603 10.765271 BFGS: 313 14:41:13 -732.497902 10.797093 BFGS: 314 14:41:13 -733.221304 10.827360 BFGS: 315 14:41:13 -733.948632 10.856319 BFGS: 316 14:41:13 -734.680178 10.883324 BFGS: 317 14:41:13 -735.417145 10.908360 BFGS: 318 14:41:13 -736.152577 10.930177 BFGS: 319 14:41:13 -736.891456 10.952263 BFGS: 320 14:41:13 -737.639580 10.976313 BFGS: 321 14:41:14 -738.398973 10.998850 BFGS: 322 14:41:14 -739.172000 11.026310 BFGS: 323 14:41:14 -739.960058 11.050464 BFGS: 324 14:41:14 -740.762109 11.075216 BFGS: 325 14:41:14 -741.576468 11.099247 BFGS: 326 14:41:14 -742.401275 11.120712 BFGS: 327 14:41:14 -743.234380 11.140392 BFGS: 328 14:41:14 -744.071835 11.156432 BFGS: 329 14:41:14 -744.913449 11.169027 BFGS: 330 14:41:14 -745.758472 11.177348 BFGS: 331 14:41:14 -746.604623 11.179877 BFGS: 332 14:41:14 -747.447448 11.176021 BFGS: 333 14:41:14 -748.285972 11.164805 BFGS: 334 14:41:14 -749.118067 11.146317 BFGS: 335 14:41:14 -749.939946 11.118789 BFGS: 336 14:41:14 -750.751852 11.082208 BFGS: 337 14:41:14 -751.552897 11.036993 BFGS: 338 14:41:14 -752.342132 10.981303 BFGS: 339 14:41:14 -753.117491 10.919035 BFGS: 340 14:41:14 -753.880310 10.846544 BFGS: 341 14:41:14 -754.629759 10.766729 BFGS: 342 14:41:14 -755.365372 10.678859 BFGS: 343 14:41:14 -756.086874 10.582152 BFGS: 344 14:41:14 -756.797732 10.479924 BFGS: 345 14:41:14 -757.500231 10.372648 BFGS: 346 14:41:14 -758.196638 10.261779 BFGS: 347 14:41:14 -758.889560 10.148501 BFGS: 348 14:41:15 -759.581738 10.034292 BFGS: 349 14:41:15 -760.276389 9.917128 BFGS: 350 14:41:15 -760.977256 9.808602 BFGS: 351 14:41:15 -761.686004 9.700119 BFGS: 352 14:41:15 -762.409602 9.599112 BFGS: 353 14:41:15 -763.151184 9.508627 BFGS: 354 14:41:15 -763.918496 9.430642 BFGS: 355 14:41:15 -764.727224 9.374708 BFGS: 356 14:41:15 -765.594038 9.355860 BFGS: 357 14:41:15 -766.498495 9.402099 BFGS: 358 14:41:15 -767.462286 9.559837 BFGS: 359 14:41:15 -768.488636 9.798263 BFGS: 360 14:41:15 -769.493944 9.861065 BFGS: 361 14:41:15 -770.541707 9.949947 BFGS: 362 14:41:15 -771.600604 9.938010 BFGS: 363 14:41:15 -772.668062 9.893579 BFGS: 364 14:41:15 -773.740095 9.761771 BFGS: 365 14:41:15 -774.811973 9.595748 BFGS: 366 14:41:15 -775.880652 9.469939 BFGS: 367 14:41:15 -776.941219 9.466689 BFGS: 368 14:41:15 -777.991167 9.463767 BFGS: 369 14:41:15 -779.027504 9.457333 BFGS: 370 14:41:15 -780.047221 9.447146 BFGS: 371 14:41:15 -781.048617 9.434584 BFGS: 372 14:41:15 -782.028741 9.420170 BFGS: 373 14:41:15 -782.986959 9.406298 BFGS: 374 14:41:15 -783.920038 9.388856 BFGS: 375 14:41:15 -784.827916 9.369885 BFGS: 376 14:41:16 -785.710809 9.349188 BFGS: 377 14:41:16 -786.572534 9.332807 BFGS: 378 14:41:16 -787.416384 9.308608 BFGS: 379 14:41:16 -788.257556 9.285169 BFGS: 380 14:41:16 -789.109539 9.260690 BFGS: 381 14:41:16 -790.008992 9.230739 BFGS: 382 14:41:16 -790.784107 9.204416 BFGS: 383 14:41:16 -791.497460 9.181800 BFGS: 384 14:41:16 -792.183126 9.162204 BFGS: 385 14:41:16 -792.867223 9.142210 BFGS: 386 14:41:16 -793.540269 9.120368 BFGS: 387 14:41:16 -794.206473 9.095059 BFGS: 388 14:41:16 -794.853200 9.063075 BFGS: 389 14:41:16 -795.492225 9.022244 BFGS: 390 14:41:16 -796.127384 8.971151 BFGS: 391 14:41:16 -796.765148 8.909886 BFGS: 392 14:41:16 -797.404051 8.838011 BFGS: 393 14:41:16 -798.040090 8.760280 BFGS: 394 14:41:16 -798.669974 8.676039 BFGS: 395 14:41:16 -799.293939 8.586163 BFGS: 396 14:41:16 -799.911910 8.494894 BFGS: 397 14:41:16 -800.527181 8.398477 BFGS: 398 14:41:16 -801.141726 8.294618 BFGS: 399 14:41:16 -801.760515 8.190321 BFGS: 400 14:41:16 -802.381561 8.082798 BFGS: 401 14:41:16 -803.004985 7.981803 BFGS: 402 14:41:16 -803.628412 7.873060 BFGS: 403 14:41:16 -804.249081 7.765022 BFGS: 404 14:41:17 -804.862152 7.961260 BFGS: 405 14:41:17 -805.462878 8.156267 BFGS: 406 14:41:17 -806.047826 8.335187 BFGS: 407 14:41:17 -806.609616 8.486152 BFGS: 408 14:41:17 -807.138001 8.595702 BFGS: 409 14:41:17 -807.625893 8.651311 BFGS: 410 14:41:17 -808.084329 8.660812 BFGS: 411 14:41:17 -808.534297 8.649512 BFGS: 412 14:41:17 -808.982541 8.633389 BFGS: 413 14:41:17 -809.427561 8.612095 BFGS: 414 14:41:17 -809.874494 8.592873 BFGS: 415 14:41:17 -810.323792 8.575352 BFGS: 416 14:41:17 -810.778113 8.562943 BFGS: 417 14:41:17 -811.236955 8.555870 BFGS: 418 14:41:17 -811.699541 8.553549 BFGS: 419 14:41:17 -812.166922 8.555823 BFGS: 420 14:41:17 -812.638486 8.561615 BFGS: 421 14:41:17 -813.114733 8.572207 BFGS: 422 14:41:17 -813.593848 8.585071 BFGS: 423 14:41:17 -814.072102 8.596434 BFGS: 424 14:41:17 -814.556086 8.612344 BFGS: 425 14:41:17 -815.044743 8.634597 BFGS: 426 14:41:17 -815.539128 8.660349 BFGS: 427 14:41:17 -816.038281 8.693268 BFGS: 428 14:41:17 -816.538160 8.723368 BFGS: 429 14:41:17 -817.041555 8.758162 BFGS: 430 14:41:17 -817.545699 8.787345 BFGS: 431 14:41:18 -818.050405 8.817459 BFGS: 432 14:41:18 -818.555027 8.840373 BFGS: 433 14:41:18 -819.060835 8.866277 BFGS: 434 14:41:18 -819.565622 8.882941 BFGS: 435 14:41:18 -820.071059 8.902785 BFGS: 436 14:41:18 -820.575107 8.911510 BFGS: 437 14:41:18 -821.078775 8.921877 BFGS: 438 14:41:18 -821.581213 8.921998 BFGS: 439 14:41:18 -822.085218 8.930129 BFGS: 440 14:41:18 -822.588812 8.927087 BFGS: 441 14:41:18 -823.094641 8.934618 BFGS: 442 14:41:18 -823.598380 8.925639 BFGS: 443 14:41:18 -824.105541 8.931117 BFGS: 444 14:41:18 -824.617111 8.932899 BFGS: 445 14:41:18 -825.135324 8.955677 BFGS: 446 14:41:18 -825.662995 8.979721 BFGS: 447 14:41:18 -826.201789 9.032614 BFGS: 448 14:41:18 -826.759337 9.100293 BFGS: 449 14:41:18 -827.340465 9.218795 BFGS: 450 14:41:18 -827.958507 9.370682 BFGS: 451 14:41:18 -828.620729 9.594002 BFGS: 452 14:41:18 -829.322663 9.790785 BFGS: 453 14:41:18 -830.031607 9.957653 BFGS: 454 14:41:18 -830.734855 10.039757 BFGS: 455 14:41:18 -831.423813 10.118140 BFGS: 456 14:41:19 -832.107139 10.141480 BFGS: 457 14:41:19 -832.780548 10.186657 BFGS: 458 14:41:19 -833.456464 10.397781 BFGS: 459 14:41:19 -834.125313 10.626094 BFGS: 460 14:41:19 -834.802904 10.863350 BFGS: 461 14:41:19 -835.470909 11.077461 BFGS: 462 14:41:19 -836.153370 11.304497 BFGS: 463 14:41:19 -836.825693 11.505715 BFGS: 464 14:41:19 -837.519323 11.728743 BFGS: 465 14:41:19 -838.200492 11.917689 BFGS: 466 14:41:19 -838.906397 12.139801 BFGS: 467 14:41:19 -839.600605 12.313689 BFGS: 468 14:41:19 -840.320721 12.538093 BFGS: 469 14:41:19 -841.038133 12.693243 BFGS: 470 14:41:19 -841.779949 12.934190 BFGS: 471 14:41:19 -842.531820 13.044046 BFGS: 472 14:41:19 -843.300978 13.340946 BFGS: 473 14:41:19 -844.108207 13.390066 BFGS: 474 14:41:19 -844.906482 13.708091 BFGS: 475 14:41:19 -845.767355 13.782310 BFGS: 476 14:41:19 -846.601446 14.020155 BFGS: 477 14:41:19 -847.513188 14.106612 BFGS: 478 14:41:19 -848.405140 14.282278 BFGS: 479 14:41:19 -849.389785 14.323425 BFGS: 480 14:41:19 -850.354163 14.447166 BFGS: 481 14:41:19 -851.461804 14.366890 BFGS: 482 14:41:20 -852.516073 14.408654 BFGS: 483 14:41:20 -853.968049 14.014714 BFGS: 484 14:41:20 -855.203848 13.792427 BFGS: 485 14:41:20 -857.324328 12.661135 BFGS: 486 14:41:20 -859.061738 11.240523 BFGS: 487 14:41:20 -860.409145 9.640491 BFGS: 488 14:41:20 -861.320323 8.511410 BFGS: 489 14:41:20 -861.968089 7.929823 BFGS: 490 14:41:20 -862.505117 7.675130 BFGS: 491 14:41:20 -862.982513 7.685490 BFGS: 492 14:41:20 -863.431456 7.823120 BFGS: 493 14:41:20 -863.863153 8.056563 BFGS: 494 14:41:20 -864.287033 8.328291 BFGS: 495 14:41:20 -864.708109 8.607838 BFGS: 496 14:41:20 -865.144248 8.862482 BFGS: 497 14:41:20 -865.618524 9.061404 BFGS: 498 14:41:20 -866.113347 9.159287 BFGS: 499 14:41:20 -866.622780 9.112265 BFGS: 500 14:41:20 -867.147526 8.913328 BFGS: 501 14:41:20 -867.699271 8.572951 BFGS: 502 14:41:20 -868.242688 8.087584 BFGS: 503 14:41:20 -868.825238 7.638586 BFGS: 504 14:41:20 -869.359039 7.184239 BFGS: 505 14:41:20 -869.909937 6.647904 BFGS: 506 14:41:20 -870.475909 6.013475 BFGS: 507 14:41:20 -871.041432 5.284194 BFGS: 508 14:41:21 -871.590347 4.740258 BFGS: 509 14:41:21 -872.093773 4.579185 BFGS: 510 14:41:21 -872.531705 4.447181 BFGS: 511 14:41:21 -872.886800 4.748523 BFGS: 512 14:41:21 -873.174686 5.049687 BFGS: 513 14:41:21 -873.412383 5.360746 BFGS: 514 14:41:21 -873.639911 5.622522 BFGS: 515 14:41:21 -873.894134 5.931815 BFGS: 516 14:41:21 -874.229213 5.851516 BFGS: 517 14:41:21 -874.669591 5.873184 BFGS: 518 14:41:21 -875.132624 5.410570 BFGS: 519 14:41:21 -875.478220 5.088106 BFGS: 520 14:41:21 -875.772329 4.728838 BFGS: 521 14:41:21 -875.999134 4.590831 BFGS: 522 14:41:21 -876.150564 4.674596 BFGS: 523 14:41:21 -876.210029 4.758674 BFGS: 524 14:41:21 -876.231659 4.727623 BFGS: 525 14:41:21 -876.357497 4.365723 BFGS: 526 14:41:21 -876.408926 4.144260 BFGS: 527 14:41:21 -876.449886 3.978004 BFGS: 528 14:41:21 -876.465598 3.912774 BFGS: 529 14:41:21 -876.480843 3.916389 BFGS: 530 14:41:21 -876.498243 3.951027 BFGS: 531 14:41:21 -876.523962 4.147628 BFGS: 532 14:41:21 -876.544468 4.387285 BFGS: 533 14:41:22 -876.557849 4.597895 BFGS: 534 14:41:22 -876.564464 4.694227 BFGS: 535 14:41:22 -876.568745 4.738654 BFGS: 536 14:41:22 -876.570794 4.743935 BFGS: 537 14:41:22 -876.572006 4.732295 BFGS: 538 14:41:22 -876.572375 4.727778 BFGS: 539 14:41:22 -876.574569 4.713634 BFGS: 540 14:41:22 -876.581333 4.680227 BFGS: 541 14:41:22 -876.594344 4.632019 BFGS: 542 14:41:22 -876.632129 4.539382 BFGS: 543 14:41:22 -876.704560 4.417055 BFGS: 544 14:41:22 -876.834121 4.262956 BFGS: 545 14:41:22 -877.054474 4.054607 BFGS: 546 14:41:22 -877.433843 3.743567 BFGS: 547 14:41:22 -877.933554 3.521955 BFGS: 548 14:41:22 -878.471772 3.414378 BFGS: 549 14:41:22 -879.042556 3.196126 BFGS: 550 14:41:22 -879.636226 2.863387 BFGS: 551 14:41:22 -880.052426 2.554293 BFGS: 552 14:41:22 -880.369935 2.409920 BFGS: 553 14:41:22 -880.631115 2.299563 BFGS: 554 14:41:22 -880.854289 2.328835 BFGS: 555 14:41:22 -881.044263 2.338732 BFGS: 556 14:41:23 -881.207930 2.335872 BFGS: 557 14:41:23 -881.344917 2.320385 BFGS: 558 14:41:23 -881.460451 2.297198 BFGS: 559 14:41:23 -881.552435 2.263927 BFGS: 560 14:41:23 -881.622205 2.223439 BFGS: 561 14:41:23 -881.669864 2.175092 BFGS: 562 14:41:23 -881.695454 2.118546 BFGS: 563 14:41:23 -881.700360 2.072675 BFGS: 564 14:41:23 -881.700618 2.066614 BFGS: 565 14:41:23 -881.704528 1.943867 BFGS: 566 14:41:23 -881.706680 1.912198 BFGS: 567 14:41:23 -881.713042 1.849343 BFGS: 568 14:41:23 -881.728340 1.772025 BFGS: 569 14:41:23 -881.757640 1.686579 BFGS: 570 14:41:23 -881.832264 1.538354 BFGS: 571 14:41:23 -881.981608 1.298191 BFGS: 572 14:41:24 -882.121643 1.096273 BFGS: 573 14:41:24 -882.252735 0.919650 BFGS: 574 14:41:24 -882.371223 0.734877 BFGS: 575 14:41:24 -882.474035 0.561118 BFGS: 576 14:41:24 -882.558780 0.399082 BFGS: 577 14:41:24 -882.625962 0.256544 BFGS: 578 14:41:24 -882.674575 0.175131 BFGS: 579 14:41:24 -882.704621 0.095351 BFGS: 580 14:41:24 -882.714155 0.071324 BFGS: 581 14:41:24 -882.718110 0.056017 BFGS: 582 14:41:24 -882.719612 0.016864 BFGS: 583 14:41:24 -882.719830 0.017100 BFGS: 584 14:41:24 -882.719849 0.007832 BFGS: 585 14:41:24 -882.719853 0.001902 BFGS: 586 14:41:24 -882.719854 0.000551 BFGS: 587 14:41:24 -882.719854 0.000224 BFGS: 588 14:41:24 -882.719854 0.000069 BFGS: 589 14:41:24 -882.719854 0.000017 BFGS: 590 14:41:24 -882.719854 0.000005 BFGS: 591 14:41:24 -882.719854 0.000001 BFGS: 592 14:41:24 -882.719854 0.000000 BFGS: 593 14:41:24 -882.719854 0.000000 BFGS: 594 14:41:24 -882.719854 0.000000 BFGS: 595 14:41:25 -882.719854 0.000000 BFGS: 596 14:41:25 -882.719854 0.000000 Minimization converged after 596 steps. Maximum force component: 1.2226238224740561e-08 eV/Angstrom Maximum stress component: 1.791539003782261e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.29514472] [0.66666666 0.33333334 0.70485528] [0.33333333 0.66666667 0.59628379] [0.66666666 0.33333334 0.40371621] [0.097751 0.902249 0.56087279] [0.097751 0.19550202 0.56087279] [0.80449798 0.902249 0.56087279] [0.90224899 0.09775101 0.43912721] [0.19550201 0.09775101 0.43912721] [0.90224899 0.80449799 0.43912721] [0.23700393 0.76299607 0.7148629 ] [0.23700393 0.47400787 0.7148629 ] [0.52599213 0.76299607 0.7148629 ] [0.76299606 0.23700394 0.2851371 ] [0.47400787 0.23700394 0.2851371 ] [0.76299606 0.52599213 0.2851371 ] [0.23294899 0.76705101 0.47893901] [0.23294899 0.46589799 0.47893901] [0.53410201 0.76705101 0.47893901] [0.767051 0.232949 0.52106099] [0.46589798 0.232949 0.52106099] [0.767051 0.53410202 0.52106099] [0.62142163 0.95613129 0.3603827 ] [0.04386871 0.66529035 0.3603827 ] [0.33470965 0.37857837 0.3603827 ] [0.95613128 0.62142163 0.6396173 ] [0.66529035 0.04386872 0.6396173 ] [0.37857837 0.33470965 0.6396173 ] [0.37857837 0.04386872 0.6396173 ] [0.95613128 0.33470965 0.6396173 ] [0.66529035 0.62142163 0.6396173 ] [0.04386871 0.37857837 0.3603827 ] [0.33470965 0.95613129 0.3603827 ] [0.62142163 0.66529035 0.3603827 ] [0.62040791 0.66803139 0.21434752] [0.33196861 0.95237652 0.21434752] [0.04762348 0.37959209 0.21434752] [0.66803139 0.62040791 0.78565248] [0.95237652 0.33196861 0.78565248] [0.37959209 0.04762348 0.78565248] [0.37959209 0.33196861 0.78565248] [0.66803139 0.04762348 0.78565248] [0.95237652 0.62040791 0.78565248] [0.33196861 0.37959209 0.21434752] [0.04762348 0.66803139 0.21434752] [0.62040791 0.95237652 0.21434752] [0.65066161 0.98495804 0.07188537] [0.01504196 0.66570359 0.07188537] [0.33429641 0.34933839 0.07188537] [0.98495803 0.65066162 0.92811463] [0.66570358 0.01504197 0.92811463] [0.34933838 0.33429642 0.92811463] [0.34933838 0.01504197 0.92811463] [0.98495803 0.33429642 0.92811463] [0.66570358 0.65066162 0.92811463] [0.01504196 0.34933839 0.07188537] [0.33429641 0.98495804 0.07188537] [0.65066161 0.66570359 0.07188537]] cellpar = Cell([[7.229593096853125, 8.759521772628435e-17, -2.4383954381284243e-36], [-3.6147965484265625, 6.261011280899344, 1.394374661105274e-35], [-6.905005505528574e-36, 2.623162032449135e-35, 14.964586435848522]]) forces = [[-1.14062867e-28 3.95125362e-29 1.81076404e-09] [ 6.08335291e-29 -5.26833816e-29 -1.81076404e-09] [ 1.09080856e-45 1.31708454e-29 -1.44919315e-09] [ 2.28125734e-29 -1.31708454e-29 1.44919315e-09] [-8.93523936e-10 5.15876285e-10 -1.61255149e-09] [-2.06972090e-25 -1.03175257e-09 -1.61255149e-09] [ 8.93523936e-10 5.15876285e-10 -1.61255149e-09] [ 8.93523936e-10 -5.15876285e-10 1.61255149e-09] [-8.93523936e-10 -5.15876285e-10 1.61255149e-09] [ 1.03574514e-25 1.03175257e-09 1.61255149e-09] [ 1.89406072e-09 -1.09353646e-09 -1.34463259e-10] [-2.27406157e-26 2.18707293e-09 -1.34463259e-10] [-1.89406072e-09 -1.09353646e-09 -1.34463259e-10] [-1.89406072e-09 1.09353646e-09 1.34463259e-10] [ 1.89406072e-09 1.09353646e-09 1.34463259e-10] [ 2.27406157e-26 -2.18707293e-09 1.34463259e-10] [ 4.12070589e-10 -2.37909066e-10 3.27013139e-10] [ 2.54396860e-27 4.75818131e-10 3.27013139e-10] [-4.12070589e-10 -2.37909066e-10 3.27013139e-10] [-4.12070589e-10 2.37909066e-10 -3.27013139e-10] [ 4.12070589e-10 2.37909066e-10 -3.27013139e-10] [-2.54396860e-27 -4.75818131e-10 -3.27013139e-10] [-1.42838697e-09 4.47009110e-09 -8.34912480e-10] [-3.15701897e-09 -3.47206495e-09 -8.34912480e-10] [ 4.58540593e-09 -9.98026150e-10 -8.34912480e-10] [ 4.58540593e-09 9.98026150e-10 8.34912480e-10] [-1.42838697e-09 -4.47009110e-09 8.34912480e-10] [-3.15701897e-09 3.47206495e-09 8.34912480e-10] [ 1.42838697e-09 -4.47009110e-09 8.34912480e-10] [ 3.15701897e-09 3.47206495e-09 8.34912480e-10] [-4.58540593e-09 9.98026150e-10 8.34912480e-10] [-4.58540593e-09 -9.98026150e-10 -8.34912480e-10] [ 1.42838697e-09 4.47009110e-09 -8.34912480e-10] [ 3.15701897e-09 -3.47206495e-09 -8.34912480e-10] [-2.55415743e-09 -2.74464892e-09 -2.93878558e-09] [ 3.65401441e-09 -8.39640755e-10 -2.93878558e-09] [-1.09985698e-09 3.58428968e-09 -2.93878558e-09] [-1.09985698e-09 -3.58428968e-09 2.93878558e-09] [-2.55415743e-09 2.74464892e-09 2.93878558e-09] [ 3.65401441e-09 8.39640755e-10 2.93878558e-09] [ 2.55415743e-09 2.74464892e-09 2.93878558e-09] [-3.65401441e-09 8.39640755e-10 2.93878558e-09] [ 1.09985698e-09 -3.58428968e-09 2.93878558e-09] [ 1.09985698e-09 3.58428968e-09 -2.93878558e-09] [ 2.55415743e-09 -2.74464892e-09 -2.93878558e-09] [-3.65401441e-09 -8.39640755e-10 -2.93878558e-09] [-1.07849596e-08 5.77237854e-09 -2.26247648e-09] [ 3.93453325e-10 -1.22262382e-08 -2.26247648e-09] [ 1.03915062e-08 6.45385969e-09 -2.26247648e-09] [ 1.03915062e-08 -6.45385969e-09 2.26247648e-09] [-1.07849596e-08 -5.77237854e-09 2.26247648e-09] [ 3.93453325e-10 1.22262382e-08 2.26247648e-09] [ 1.07849596e-08 -5.77237854e-09 2.26247648e-09] [-3.93453325e-10 1.22262382e-08 2.26247648e-09] [-1.03915062e-08 -6.45385969e-09 2.26247648e-09] [-1.03915062e-08 6.45385969e-09 -2.26247648e-09] [ 1.07849596e-08 5.77237854e-09 -2.26247648e-09] [-3.93453325e-10 -1.22262382e-08 -2.26247648e-09]] stress = [-1.24434049e-11 -1.24434049e-11 -1.79153900e-10 -7.18472151e-31 -1.24443027e-30 2.17650353e-27] energy per atom = -15.219307826861234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0