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 10:49:10 -421.217958 9.099097 BFGS: 1 10:49:10 -422.949231 9.094809 BFGS: 2 10:49:11 -424.618570 9.081392 BFGS: 3 10:49:11 -426.244203 9.062846 BFGS: 4 10:49:11 -427.835278 9.038928 BFGS: 5 10:49:11 -429.397626 9.011617 BFGS: 6 10:49:12 -430.935626 8.981715 BFGS: 7 10:49:12 -432.453034 8.951649 BFGS: 8 10:49:12 -433.952658 8.918203 BFGS: 9 10:49:13 -435.437053 8.883455 BFGS: 10 10:49:13 -436.908404 8.850869 BFGS: 11 10:49:13 -438.367532 8.813946 BFGS: 12 10:49:14 -439.816352 8.777790 BFGS: 13 10:49:14 -441.255563 8.738389 BFGS: 14 10:49:14 -442.686016 8.697718 BFGS: 15 10:49:14 -444.108150 8.655619 BFGS: 16 10:49:15 -445.522353 8.612914 BFGS: 17 10:49:15 -446.928757 8.567674 BFGS: 18 10:49:15 -448.327238 8.520638 BFGS: 19 10:49:16 -449.717672 8.471743 BFGS: 20 10:49:16 -451.099821 8.420929 BFGS: 21 10:49:16 -452.473352 8.368155 BFGS: 22 10:49:17 -453.837855 8.313406 BFGS: 23 10:49:17 -455.192986 8.258663 BFGS: 24 10:49:17 -456.537873 8.200148 BFGS: 25 10:49:17 -457.872194 8.139711 BFGS: 26 10:49:18 -459.195423 8.077482 BFGS: 27 10:49:18 -460.507041 8.015117 BFGS: 28 10:49:18 -461.806911 7.949614 BFGS: 29 10:49:19 -463.094214 7.884195 BFGS: 30 10:49:19 -464.368532 7.817921 BFGS: 31 10:49:19 -465.629252 7.748349 BFGS: 32 10:49:20 -466.875571 7.677750 BFGS: 33 10:49:20 -468.106911 7.606175 BFGS: 34 10:49:20 -469.322725 7.533737 BFGS: 35 10:49:21 -470.522490 7.460547 BFGS: 36 10:49:21 -471.705713 7.386722 BFGS: 37 10:49:21 -472.872201 7.314283 BFGS: 38 10:49:22 -474.021283 7.239717 BFGS: 39 10:49:22 -475.153403 7.165216 BFGS: 40 10:49:22 -476.267675 7.090336 BFGS: 41 10:49:23 -477.364003 7.020976 BFGS: 42 10:49:23 -478.442484 6.950833 BFGS: 43 10:49:23 -479.502490 6.877728 BFGS: 44 10:49:24 -480.544429 6.803729 BFGS: 45 10:49:24 -481.568461 6.730232 BFGS: 46 10:49:24 -482.575165 6.661452 BFGS: 47 10:49:25 -483.564700 6.591956 BFGS: 48 10:49:25 -484.537853 6.522912 BFGS: 49 10:49:26 -485.495670 6.454876 BFGS: 50 10:49:26 -486.439080 6.388038 BFGS: 51 10:49:26 -487.369362 6.325729 BFGS: 52 10:49:27 -488.287171 6.263246 BFGS: 53 10:49:27 -489.193751 6.200743 BFGS: 54 10:49:27 -490.090385 6.140401 BFGS: 55 10:49:28 -490.978477 6.082492 BFGS: 56 10:49:28 -491.859751 6.026365 BFGS: 57 10:49:28 -492.735661 5.971936 BFGS: 58 10:49:29 -493.607050 5.919299 BFGS: 59 10:49:29 -494.475223 5.868436 BFGS: 60 10:49:29 -495.341345 5.819126 BFGS: 61 10:49:30 -496.206465 5.772820 BFGS: 62 10:49:30 -497.071403 5.726432 BFGS: 63 10:49:30 -497.937065 5.682232 BFGS: 64 10:49:31 -498.803477 5.637949 BFGS: 65 10:49:31 -499.670367 5.591633 BFGS: 66 10:49:31 -500.538226 5.545984 BFGS: 67 10:49:32 -501.408301 5.499835 BFGS: 68 10:49:32 -502.278653 5.453403 BFGS: 69 10:49:32 -503.149976 5.406728 BFGS: 70 10:49:33 -504.022151 5.358391 BFGS: 71 10:49:33 -504.894808 5.310144 BFGS: 72 10:49:33 -505.768171 5.260302 BFGS: 73 10:49:34 -506.641773 5.209104 BFGS: 74 10:49:34 -507.515673 5.157162 BFGS: 75 10:49:34 -508.389678 5.104034 BFGS: 76 10:49:35 -509.263748 5.049917 BFGS: 77 10:49:35 -510.137702 4.994602 BFGS: 78 10:49:35 -511.011445 4.938149 BFGS: 79 10:49:36 -511.884768 4.880426 BFGS: 80 10:49:36 -512.757657 4.823181 BFGS: 81 10:49:36 -513.630128 4.762992 BFGS: 82 10:49:37 -514.501488 4.701140 BFGS: 83 10:49:37 -515.371612 4.638002 BFGS: 84 10:49:37 -516.240119 4.573199 BFGS: 85 10:49:38 -517.106809 4.506928 BFGS: 86 10:49:38 -517.971262 4.438916 BFGS: 87 10:49:38 -518.833247 4.369279 BFGS: 88 10:49:39 -519.692454 4.299807 BFGS: 89 10:49:39 -520.548736 4.228242 BFGS: 90 10:49:39 -521.401684 4.154745 BFGS: 91 10:49:40 -522.251494 4.079205 BFGS: 92 10:49:40 -523.097102 4.002336 BFGS: 93 10:49:41 -523.938492 3.921728 BFGS: 94 10:49:41 -524.775213 3.841009 BFGS: 95 10:49:41 -525.607759 3.756297 BFGS: 96 10:49:42 -526.435682 3.670629 BFGS: 97 10:49:42 -527.259407 3.582034 BFGS: 98 10:49:42 -528.079987 3.492976 BFGS: 99 10:49:43 -528.897123 3.401132 BFGS: 100 10:49:43 -529.712124 3.309021 BFGS: 101 10:49:44 -530.525307 3.218109 BFGS: 102 10:49:44 -531.338418 3.204276 BFGS: 103 10:49:44 -532.152146 3.184587 BFGS: 104 10:49:45 -532.967232 3.154236 BFGS: 105 10:49:45 -533.784115 3.114989 BFGS: 106 10:49:45 -534.602418 3.063873 BFGS: 107 10:49:46 -535.423225 3.002098 BFGS: 108 10:49:46 -536.245743 2.929412 BFGS: 109 10:49:46 -537.070715 2.843376 BFGS: 110 10:49:47 -537.897549 2.749828 BFGS: 111 10:49:47 -538.726335 2.637031 BFGS: 112 10:49:48 -539.555854 2.518743 BFGS: 113 10:49:48 -540.386248 2.380125 BFGS: 114 10:49:48 -541.216566 2.237221 BFGS: 115 10:49:49 -542.046543 2.127841 BFGS: 116 10:49:49 -542.875795 2.220072 BFGS: 117 10:49:50 -543.703551 2.316862 BFGS: 118 10:49:50 -544.529176 2.400365 BFGS: 119 10:49:50 -545.350744 2.500082 BFGS: 120 10:49:51 -546.169137 2.576015 BFGS: 121 10:49:51 -546.981643 2.671118 BFGS: 122 10:49:52 -547.789660 2.743710 BFGS: 123 10:49:52 -548.590700 2.827490 BFGS: 124 10:49:53 -549.385307 2.901776 BFGS: 125 10:49:53 -550.171599 2.968088 BFGS: 126 10:49:53 -550.949142 3.043028 BFGS: 127 10:49:54 -551.718251 3.094293 BFGS: 128 10:49:54 -552.476249 3.167097 BFGS: 129 10:49:54 -553.224353 3.194524 BFGS: 130 10:49:55 -553.958202 3.261044 BFGS: 131 10:49:55 -554.682072 3.282779 BFGS: 132 10:49:56 -555.391303 3.443872 BFGS: 133 10:49:56 -556.090926 3.804022 BFGS: 134 10:49:57 -556.776780 4.377792 BFGS: 135 10:49:57 -557.453543 4.754390 BFGS: 136 10:49:57 -558.117518 5.420396 BFGS: 137 10:49:58 -558.773244 5.725857 BFGS: 138 10:49:58 -559.417234 6.518725 BFGS: 139 10:49:59 -560.054592 6.871723 BFGS: 140 10:49:59 -560.686528 7.555997 BFGS: 141 10:49:59 -561.319224 8.079101 BFGS: 142 10:50:00 -561.957370 8.678312 BFGS: 143 10:50:00 -562.605206 9.283131 BFGS: 144 10:50:01 -563.268938 9.848283 BFGS: 145 10:50:01 -563.950969 10.500188 BFGS: 146 10:50:01 -564.658652 11.046125 BFGS: 147 10:50:02 -565.390259 11.725554 BFGS: 148 10:50:02 -566.149608 12.278651 BFGS: 149 10:50:02 -566.934193 12.945510 BFGS: 150 10:50:03 -567.739993 13.549758 BFGS: 151 10:50:03 -568.556248 14.203426 BFGS: 152 10:50:03 -569.358648 14.989962 BFGS: 153 10:50:04 -570.107759 15.662662 BFGS: 154 10:50:04 -570.828461 16.554654 BFGS: 155 10:50:05 -571.616343 17.048635 BFGS: 156 10:50:05 -572.418571 17.907481 BFGS: 157 10:50:06 -573.277167 18.280097 BFGS: 158 10:50:06 -574.196189 18.898598 BFGS: 159 10:50:06 -575.191041 19.272174 BFGS: 160 10:50:07 -576.259239 19.613044 BFGS: 161 10:50:07 -577.404444 20.005227 BFGS: 162 10:50:08 -578.635229 20.128267 BFGS: 163 10:50:08 -579.948317 20.495991 BFGS: 164 10:50:08 -581.349232 20.476343 BFGS: 165 10:50:09 -582.843681 20.767883 BFGS: 166 10:50:09 -584.442199 20.615035 BFGS: 167 10:50:09 -586.149754 20.760486 BFGS: 168 10:50:10 -587.982536 20.476032 BFGS: 169 10:50:10 -589.960984 20.353272 BFGS: 170 10:50:11 -592.102234 19.939273 BFGS: 171 10:50:11 -594.416664 19.562681 BFGS: 172 10:50:11 -596.903959 19.042047 BFGS: 173 10:50:12 -599.561735 18.484022 BFGS: 174 10:50:12 -602.397135 17.840150 BFGS: 175 10:50:13 -605.246382 17.142172 BFGS: 176 10:50:13 -608.085846 16.416120 BFGS: 177 10:50:13 -610.924203 15.648507 BFGS: 178 10:50:14 -613.765198 14.882642 BFGS: 179 10:50:14 -616.621083 14.093183 BFGS: 180 10:50:14 -619.506276 13.354015 BFGS: 181 10:50:15 -622.436339 12.601007 BFGS: 182 10:50:15 -625.421748 11.915425 BFGS: 183 10:50:16 -628.321732 11.258042 BFGS: 184 10:50:16 -631.127742 10.695736 BFGS: 185 10:50:16 -633.847258 10.161624 BFGS: 186 10:50:17 -636.499058 9.668943 BFGS: 187 10:50:17 -639.115787 9.198889 BFGS: 188 10:50:18 -641.747093 8.715065 BFGS: 189 10:50:18 -644.474516 8.221664 BFGS: 190 10:50:19 -647.397782 7.674594 BFGS: 191 10:50:19 -650.654285 7.155694 BFGS: 192 10:50:19 -653.883869 6.604456 BFGS: 193 10:50:20 -656.517942 6.089450 BFGS: 194 10:50:20 -658.687683 5.905273 BFGS: 195 10:50:21 -660.594942 5.915909 BFGS: 196 10:50:21 -662.157275 6.030072 BFGS: 197 10:50:21 -663.286926 6.186055 BFGS: 198 10:50:22 -664.086222 6.328425 BFGS: 199 10:50:22 -664.695377 6.463292 BFGS: 200 10:50:23 -665.249576 6.561908 BFGS: 201 10:50:23 -665.839772 6.623877 BFGS: 202 10:50:23 -666.488300 6.639274 BFGS: 203 10:50:24 -667.159629 6.607981 BFGS: 204 10:50:24 -667.776244 6.534743 BFGS: 205 10:50:24 -668.298163 6.408010 BFGS: 206 10:50:25 -668.791902 6.280736 BFGS: 207 10:50:25 -669.261699 6.309581 BFGS: 208 10:50:26 -669.707557 6.330770 BFGS: 209 10:50:26 -670.147174 6.338211 BFGS: 210 10:50:26 -670.579358 6.341848 BFGS: 211 10:50:27 -671.014052 6.343242 BFGS: 212 10:50:27 -671.452527 6.343502 BFGS: 213 10:50:28 -671.901534 6.344346 BFGS: 214 10:50:28 -672.359708 6.345587 BFGS: 215 10:50:28 -672.820570 6.348026 BFGS: 216 10:50:29 -673.285653 6.351546 BFGS: 217 10:50:29 -673.755481 6.355577 BFGS: 218 10:50:29 -674.230135 6.359836 BFGS: 219 10:50:30 -674.708039 6.363676 BFGS: 220 10:50:30 -675.193423 6.367496 BFGS: 221 10:50:31 -675.691416 6.373564 BFGS: 222 10:50:31 -676.201976 6.381961 BFGS: 223 10:50:31 -676.723861 6.390471 BFGS: 224 10:50:32 -677.217499 6.400554 BFGS: 225 10:50:32 -677.669665 6.410932 BFGS: 226 10:50:33 -678.096802 6.421645 BFGS: 227 10:50:33 -678.518127 6.434172 BFGS: 228 10:50:33 -678.935135 6.444395 BFGS: 229 10:50:34 -679.319085 6.463081 BFGS: 230 10:50:34 -679.668729 6.488722 BFGS: 231 10:50:34 -680.043868 6.504565 BFGS: 232 10:50:35 -680.487993 6.503990 BFGS: 233 10:50:35 -680.979740 6.594593 BFGS: 234 10:50:35 -681.468479 6.923756 BFGS: 235 10:50:36 -681.927788 7.248865 BFGS: 236 10:50:36 -682.391203 7.552276 BFGS: 237 10:50:37 -682.894847 7.894709 BFGS: 238 10:50:37 -683.443428 8.207943 BFGS: 239 10:50:37 -684.030110 8.592565 BFGS: 240 10:50:38 -684.635440 8.855061 BFGS: 241 10:50:38 -685.279135 9.304371 BFGS: 242 10:50:39 -685.963098 9.322854 BFGS: 243 10:50:39 -686.732439 9.656806 BFGS: 244 10:50:39 -687.658037 10.065402 BFGS: 245 10:50:40 -688.547731 10.071428 BFGS: 246 10:50:40 -689.244852 11.626110 BFGS: 247 10:50:41 -690.251093 12.186474 BFGS: 248 10:50:41 -691.204788 12.184158 BFGS: 249 10:50:41 -691.927229 12.133204 BFGS: 250 10:50:42 -692.518920 12.007293 BFGS: 251 10:50:42 -692.993799 11.899469 BFGS: 252 10:50:42 -693.454528 11.800281 BFGS: 253 10:50:43 -693.931574 11.706407 BFGS: 254 10:50:43 -694.431050 11.611640 BFGS: 255 10:50:44 -694.954493 11.523284 BFGS: 256 10:50:44 -695.499428 11.439011 BFGS: 257 10:50:44 -696.063784 11.358074 BFGS: 258 10:50:45 -696.643570 11.278220 BFGS: 259 10:50:45 -697.239279 11.202610 BFGS: 260 10:50:46 -697.849411 11.130275 BFGS: 261 10:50:46 -698.472546 11.061203 BFGS: 262 10:50:46 -699.107559 10.995437 BFGS: 263 10:50:47 -699.753408 10.931592 BFGS: 264 10:50:47 -700.408908 10.873521 BFGS: 265 10:50:48 -701.071119 10.817777 BFGS: 266 10:50:48 -701.742720 10.764842 BFGS: 267 10:50:48 -702.422481 10.718077 BFGS: 268 10:50:49 -703.109132 10.669054 BFGS: 269 10:50:49 -703.801887 10.629374 BFGS: 270 10:50:50 -704.499503 10.590894 BFGS: 271 10:50:50 -705.204079 10.553957 BFGS: 272 10:50:50 -705.913454 10.521588 BFGS: 273 10:50:51 -706.627445 10.492208 BFGS: 274 10:50:51 -707.344248 10.466301 BFGS: 275 10:50:51 -708.064206 10.443151 BFGS: 276 10:50:52 -708.786528 10.423259 BFGS: 277 10:50:52 -709.506773 10.408097 BFGS: 278 10:50:52 -710.229182 10.391850 BFGS: 279 10:50:53 -710.951369 10.380610 BFGS: 280 10:50:53 -711.671784 10.371814 BFGS: 281 10:50:54 -712.391609 10.365472 BFGS: 282 10:50:54 -713.110465 10.362403 BFGS: 283 10:50:54 -713.827457 10.361795 BFGS: 284 10:50:55 -714.540346 10.363006 BFGS: 285 10:50:55 -715.251057 10.368891 BFGS: 286 10:50:56 -715.956583 10.374074 BFGS: 287 10:50:56 -716.657659 10.381952 BFGS: 288 10:50:56 -717.353874 10.391149 BFGS: 289 10:50:57 -718.046864 10.402604 BFGS: 290 10:50:57 -718.736685 10.415952 BFGS: 291 10:50:57 -719.423397 10.431277 BFGS: 292 10:50:58 -720.107475 10.448385 BFGS: 293 10:50:58 -720.787660 10.467376 BFGS: 294 10:50:59 -721.465669 10.485832 BFGS: 295 10:50:59 -722.141896 10.507712 BFGS: 296 10:50:59 -722.816872 10.531069 BFGS: 297 10:51:00 -723.491444 10.555824 BFGS: 298 10:51:00 -724.166243 10.582030 BFGS: 299 10:51:01 -724.841941 10.609585 BFGS: 300 10:51:01 -725.519175 10.638437 BFGS: 301 10:51:01 -726.198590 10.668501 BFGS: 302 10:51:02 -726.880837 10.702612 BFGS: 303 10:51:02 -727.566137 10.734072 BFGS: 304 10:51:02 -728.253993 10.767220 BFGS: 305 10:51:03 -728.946755 10.801258 BFGS: 306 10:51:03 -729.645042 10.835914 BFGS: 307 10:51:03 -730.349124 10.871402 BFGS: 308 10:51:04 -731.059552 10.907381 BFGS: 309 10:51:04 -731.776679 10.943849 BFGS: 310 10:51:05 -732.500958 10.980589 BFGS: 311 10:51:05 -733.231810 11.017475 BFGS: 312 10:51:06 -733.970503 11.053387 BFGS: 313 10:51:06 -734.716650 11.089843 BFGS: 314 10:51:06 -735.471648 11.126469 BFGS: 315 10:51:07 -736.235391 11.162344 BFGS: 316 10:51:07 -737.011663 11.197447 BFGS: 317 10:51:08 -737.788236 11.228775 BFGS: 318 10:51:08 -738.568490 11.262320 BFGS: 319 10:51:08 -739.356132 11.291966 BFGS: 320 10:51:09 -740.153420 11.322001 BFGS: 321 10:51:09 -740.962557 11.355259 BFGS: 322 10:51:10 -741.785980 11.384605 BFGS: 323 10:51:10 -742.624601 11.414930 BFGS: 324 10:51:10 -743.479274 11.444489 BFGS: 325 10:51:11 -744.353209 11.475311 BFGS: 326 10:51:11 -745.244313 11.508031 BFGS: 327 10:51:11 -746.143964 11.542619 BFGS: 328 10:51:12 -747.052922 11.580550 BFGS: 329 10:51:12 -747.973679 11.623884 BFGS: 330 10:51:13 -748.909010 11.675322 BFGS: 331 10:51:13 -749.863252 11.739983 BFGS: 332 10:51:13 -750.842380 11.824505 BFGS: 333 10:51:14 -751.856203 11.943769 BFGS: 334 10:51:14 -752.919582 12.110956 BFGS: 335 10:51:14 -754.040997 12.335000 BFGS: 336 10:51:15 -755.173064 12.498119 BFGS: 337 10:51:15 -756.315470 12.627288 BFGS: 338 10:51:15 -757.474223 12.718584 BFGS: 339 10:51:16 -758.653641 12.776296 BFGS: 340 10:51:16 -759.855309 12.798545 BFGS: 341 10:51:16 -761.081846 12.788423 BFGS: 342 10:51:17 -762.332788 12.743417 BFGS: 343 10:51:17 -763.608185 12.664641 BFGS: 344 10:51:17 -764.903668 12.561684 BFGS: 345 10:51:18 -766.217227 12.428840 BFGS: 346 10:51:18 -767.545945 12.265081 BFGS: 347 10:51:19 -768.885236 12.076284 BFGS: 348 10:51:19 -770.231659 11.854260 BFGS: 349 10:51:19 -771.580860 11.601175 BFGS: 350 10:51:20 -772.928364 11.316116 BFGS: 351 10:51:20 -774.271320 10.999611 BFGS: 352 10:51:21 -775.605494 10.643859 BFGS: 353 10:51:21 -776.927848 10.249267 BFGS: 354 10:51:22 -778.235451 9.814506 BFGS: 355 10:51:22 -779.523145 9.374138 BFGS: 356 10:51:22 -780.789404 9.197351 BFGS: 357 10:51:23 -782.031813 8.993066 BFGS: 358 10:51:23 -783.248071 8.761905 BFGS: 359 10:51:24 -784.434146 8.501887 BFGS: 360 10:51:24 -785.590063 8.213594 BFGS: 361 10:51:25 -786.715493 7.925178 BFGS: 362 10:51:25 -787.810841 7.913914 BFGS: 363 10:51:25 -788.877432 7.902333 BFGS: 364 10:51:26 -789.921008 7.890880 BFGS: 365 10:51:26 -790.948634 7.879719 BFGS: 366 10:51:27 -791.971300 7.872867 BFGS: 367 10:51:27 -793.002375 7.865336 BFGS: 368 10:51:27 -794.057148 7.863109 BFGS: 369 10:51:28 -795.151535 7.864088 BFGS: 370 10:51:28 -796.294747 7.870612 BFGS: 371 10:51:29 -797.295327 7.878124 BFGS: 372 10:51:29 -798.050982 7.867720 BFGS: 373 10:51:29 -798.747503 7.816566 BFGS: 374 10:51:30 -799.526098 7.717724 BFGS: 375 10:51:30 -800.396959 7.573750 BFGS: 376 10:51:31 -801.270738 7.410101 BFGS: 377 10:51:31 -802.118825 7.233155 BFGS: 378 10:51:31 -802.903244 7.054073 BFGS: 379 10:51:32 -803.659744 6.872036 BFGS: 380 10:51:32 -804.384737 6.691417 BFGS: 381 10:51:33 -805.118827 6.505483 BFGS: 382 10:51:33 -805.842607 6.325699 BFGS: 383 10:51:33 -806.588296 6.144579 BFGS: 384 10:51:34 -807.322328 5.977898 BFGS: 385 10:51:34 -808.061968 5.818144 BFGS: 386 10:51:35 -808.775624 5.677175 BFGS: 387 10:51:35 -809.480880 5.548859 BFGS: 388 10:51:35 -810.147378 5.433899 BFGS: 389 10:51:36 -810.787244 5.335632 BFGS: 390 10:51:36 -811.376996 5.246135 BFGS: 391 10:51:36 -811.920560 5.171283 BFGS: 392 10:51:37 -812.399854 5.107691 BFGS: 393 10:51:37 -812.833799 5.054434 BFGS: 394 10:51:38 -813.220122 5.008015 BFGS: 395 10:51:38 -813.581232 4.966396 BFGS: 396 10:51:39 -813.918802 4.926399 BFGS: 397 10:51:39 -814.252147 4.886946 BFGS: 398 10:51:39 -814.579619 4.841208 BFGS: 399 10:51:40 -814.915703 4.789339 BFGS: 400 10:51:40 -815.255088 4.732746 BFGS: 401 10:51:41 -815.604147 4.657670 BFGS: 402 10:51:41 -815.958187 4.574111 BFGS: 403 10:51:41 -816.319092 4.467185 BFGS: 404 10:51:42 -816.681229 4.344066 BFGS: 405 10:51:42 -817.043633 4.204647 BFGS: 406 10:51:43 -817.403977 4.044694 BFGS: 407 10:51:43 -817.760580 3.867333 BFGS: 408 10:51:43 -818.111430 3.673183 BFGS: 409 10:51:44 -818.454206 3.464299 BFGS: 410 10:51:44 -818.788238 3.242678 BFGS: 411 10:51:45 -819.110041 3.300690 BFGS: 412 10:51:45 -819.421341 3.450475 BFGS: 413 10:51:45 -819.717292 3.541767 BFGS: 414 10:51:46 -820.004202 3.672454 BFGS: 415 10:51:46 -820.273299 3.690491 BFGS: 416 10:51:47 -820.537976 3.852094 BFGS: 417 10:51:47 -820.780794 3.776475 BFGS: 418 10:51:47 -821.026659 3.972485 BFGS: 419 10:51:48 -821.252502 3.896937 BFGS: 420 10:51:48 -821.486860 4.035308 BFGS: 421 10:51:49 -821.714359 4.039962 BFGS: 422 10:51:49 -821.960159 4.156432 BFGS: 423 10:51:50 -822.199210 4.163219 BFGS: 424 10:51:50 -822.557926 4.526240 BFGS: 425 10:51:50 -822.943817 4.890566 BFGS: 426 10:51:51 -824.641739 5.946144 BFGS: 427 10:51:51 -826.730621 8.605485 BFGS: 428 10:51:52 -829.014975 12.521781 BFGS: 429 10:51:52 -832.252416 11.344221 BFGS: 430 10:51:53 -835.313959 7.288303 BFGS: 431 10:51:53 -838.213173 10.158229 BFGS: 432 10:51:53 -840.993055 10.817388 BFGS: 433 10:51:54 -843.478897 9.981052 BFGS: 434 10:51:54 -845.617921 9.240983 BFGS: 435 10:51:55 -847.436918 7.734318 BFGS: 436 10:51:55 -849.053785 7.133060 BFGS: 437 10:51:56 -850.564478 7.326508 BFGS: 438 10:51:56 -852.039692 7.457504 BFGS: 439 10:51:57 -853.524416 7.547022 BFGS: 440 10:51:57 -855.057402 7.587365 BFGS: 441 10:51:57 -856.645939 7.602817 BFGS: 442 10:51:58 -858.120495 8.191017 BFGS: 443 10:51:58 -859.509081 8.460082 BFGS: 444 10:51:59 -860.834293 8.574677 BFGS: 445 10:51:59 -862.104321 8.467297 BFGS: 446 10:52:00 -863.330150 8.259109 BFGS: 447 10:52:00 -864.511874 7.897582 BFGS: 448 10:52:00 -865.650008 7.659964 BFGS: 449 10:52:01 -866.749608 7.472408 BFGS: 450 10:52:01 -867.807172 7.246387 BFGS: 451 10:52:02 -868.832420 6.933925 BFGS: 452 10:52:02 -869.822193 6.562535 BFGS: 453 10:52:03 -870.786375 6.069286 BFGS: 454 10:52:03 -871.717641 5.605800 BFGS: 455 10:52:04 -872.627994 5.889224 BFGS: 456 10:52:04 -873.507831 6.285367 BFGS: 457 10:52:05 -874.377332 6.733908 BFGS: 458 10:52:05 -874.937448 6.902272 BFGS: 459 10:52:06 -875.310495 6.728259 BFGS: 460 10:52:06 -875.656001 6.418977 BFGS: 461 10:52:07 -875.991851 6.042719 BFGS: 462 10:52:07 -876.320865 5.615784 BFGS: 463 10:52:08 -876.644186 5.171212 BFGS: 464 10:52:08 -876.961814 4.701406 BFGS: 465 10:52:09 -877.275007 4.219218 BFGS: 466 10:52:09 -877.584146 3.722470 BFGS: 467 10:52:10 -877.890595 3.214308 BFGS: 468 10:52:10 -878.195488 2.696306 BFGS: 469 10:52:11 -878.500486 2.533818 BFGS: 470 10:52:12 -878.810457 2.730946 BFGS: 471 10:52:12 -879.130949 3.019054 BFGS: 472 10:52:13 -879.468803 3.385028 BFGS: 473 10:52:13 -879.802092 3.749224 BFGS: 474 10:52:14 -880.111558 4.026342 BFGS: 475 10:52:15 -880.400514 4.181943 BFGS: 476 10:52:15 -880.669181 4.192965 BFGS: 477 10:52:16 -880.917964 4.050906 BFGS: 478 10:52:17 -881.151056 3.757325 BFGS: 479 10:52:17 -881.378629 3.318782 BFGS: 480 10:52:18 -881.617652 3.550676 BFGS: 481 10:52:18 -881.889647 3.805135 BFGS: 482 10:52:19 -882.216853 3.896012 BFGS: 483 10:52:19 -882.481688 3.784660 BFGS: 484 10:52:20 -882.721503 3.547945 BFGS: 485 10:52:20 -882.941623 3.207473 BFGS: 486 10:52:21 -883.141464 2.776782 BFGS: 487 10:52:21 -883.314393 2.255886 BFGS: 488 10:52:22 -883.455171 1.642714 BFGS: 489 10:52:22 -883.551586 0.909956 BFGS: 490 10:52:23 -883.584462 0.452357 BFGS: 491 10:52:24 -883.593022 0.387980 BFGS: 492 10:52:25 -883.608884 0.391226 BFGS: 493 10:52:25 -883.613196 0.253639 BFGS: 494 10:52:26 -883.614528 0.168974 BFGS: 495 10:52:27 -883.614852 0.126629 BFGS: 496 10:52:28 -883.615025 0.088518 BFGS: 497 10:52:28 -883.615162 0.065587 BFGS: 498 10:52:29 -883.615331 0.046539 BFGS: 499 10:52:30 -883.615445 0.019675 BFGS: 500 10:52:31 -883.615483 0.018111 BFGS: 501 10:52:31 -883.615490 0.012597 BFGS: 502 10:52:32 -883.615493 0.009721 BFGS: 503 10:52:33 -883.615497 0.008856 BFGS: 504 10:52:34 -883.615501 0.007905 BFGS: 505 10:52:35 -883.615506 0.007285 BFGS: 506 10:52:35 -883.615508 0.007155 BFGS: 507 10:52:36 -883.615509 0.007258 BFGS: 508 10:52:36 -883.615510 0.007212 BFGS: 509 10:52:37 -883.615511 0.007134 BFGS: 510 10:52:37 -883.615511 0.007002 BFGS: 511 10:52:38 -883.615512 0.006884 BFGS: 512 10:52:38 -883.615512 0.006999 BFGS: 513 10:52:39 -883.615512 0.007042 BFGS: 514 10:52:40 -883.615512 0.007062 BFGS: 515 10:52:40 -883.615512 0.007064 BFGS: 516 10:52:41 -883.615512 0.007065 BFGS: 517 10:52:41 -883.615513 0.007318 BFGS: 518 10:52:42 -883.615514 0.008406 BFGS: 519 10:52:42 -883.615518 0.012216 BFGS: 520 10:52:42 -883.615526 0.017162 BFGS: 521 10:52:43 -883.615541 0.020548 BFGS: 522 10:52:43 -883.615561 0.017065 BFGS: 523 10:52:44 -883.615038 0.025724 BFGS: 524 10:52:44 -883.615582 0.006744 BFGS: 525 10:52:45 -883.615583 0.003676 BFGS: 526 10:52:45 -883.615584 0.000217 BFGS: 527 10:52:45 -883.615584 0.000091 BFGS: 528 10:52:46 -883.615584 0.000014 BFGS: 529 10:52:46 -883.615584 0.000007 BFGS: 530 10:52:47 -883.615584 0.000001 BFGS: 531 10:52:47 -883.615584 0.000000 BFGS: 532 10:52:48 -883.615584 0.000000 BFGS: 533 10:52:48 -883.615584 0.000000 BFGS: 534 10:52:48 -883.615584 0.000000 BFGS: 535 10:52:49 -883.615584 0.000000 Minimization converged after 535 steps. Maximum force component: 7.092946746872082e-09 eV/Angstrom Maximum stress component: 1.9700634554555426e-11 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 0.29555909] [0.66666666 0.33333334 0.70444091] [0.33333333 0.66666667 0.59745525] [0.66666666 0.33333334 0.40254475] [0.09745255 0.90254745 0.56137442] [0.09745255 0.1949051 0.56137442] [0.8050949 0.90254745 0.56137442] [0.90254745 0.09745255 0.43862558] [0.1949051 0.09745255 0.43862558] [0.90254745 0.8050949 0.43862558] [0.23704368 0.76295632 0.71670695] [0.23704368 0.47408737 0.71670695] [0.52591263 0.76295632 0.71670695] [0.76295631 0.23704369 0.28329305] [0.47408736 0.23704369 0.28329305] [0.76295631 0.52591264 0.28329305] [0.23316698 0.76683302 0.47945108] [0.23316698 0.46633397 0.47945108] [0.53366603 0.76683302 0.47945108] [0.76683302 0.23316698 0.52054892] [0.46633396 0.23316698 0.52054892] [0.76683302 0.53366604 0.52054892] [0.62129305 0.95634655 0.35999304] [0.04365345 0.66494651 0.35999304] [0.33505349 0.37870695 0.35999304] [0.95634654 0.62129306 0.64000696] [0.6649465 0.04365346 0.64000696] [0.37870694 0.3350535 0.64000696] [0.37870694 0.04365346 0.64000696] [0.95634654 0.3350535 0.64000696] [0.6649465 0.62129306 0.64000696] [0.04365345 0.37870695 0.35999304] [0.33505349 0.95634655 0.35999304] [0.62129305 0.66494651 0.35999304] [0.61925238 0.66798886 0.21308075] [0.33201114 0.95126353 0.21308075] [0.04873647 0.38074762 0.21308075] [0.66798886 0.61925239 0.78691925] [0.95126352 0.33201114 0.78691925] [0.38074761 0.04873648 0.78691925] [0.38074761 0.33201114 0.78691925] [0.66798886 0.04873648 0.78691925] [0.95126352 0.61925239 0.78691925] [0.33201114 0.38074762 0.21308075] [0.04873647 0.66798886 0.21308075] [0.61925238 0.95126353 0.21308075] [0.6665768 0.02540949 0.07204315] [0.97459051 0.64116732 0.07204315] [0.35883268 0.3334232 0.07204315] [0.02540948 0.66657681 0.92795685] [0.64116731 0.97459052 0.92795685] [0.33342319 0.35883269 0.92795685] [0.33342319 0.97459052 0.92795685] [0.02540948 0.35883269 0.92795685] [0.64116731 0.66657681 0.92795685] [0.97459051 0.3334232 0.07204315] [0.35883268 0.02540949 0.07204315] [0.6665768 0.64116732 0.07204315]] cellpar = Cell([[7.257554494624093, 8.276151112687291e-17, -1.5883324191276815e-38], [-3.6287772473120463, 6.28522656169428, -6.974556649844133e-36], [-1.9999362097160904e-35, -6.055462011810255e-37, 14.810794623397182]]) forces = [[ 3.05344054e-29 -1.32217854e-29 -1.69232298e-09] [-3.05344054e-29 2.64435707e-29 1.69232298e-09] [ 7.63360134e-30 -2.64435707e-29 7.09294675e-09] [-3.43512060e-29 1.98326781e-29 -7.09294675e-09] [-1.08623027e-09 6.27135339e-10 2.49330217e-09] [-6.46094575e-26 -1.25427068e-09 2.49330217e-09] [ 1.08623027e-09 6.27135339e-10 2.49330217e-09] [ 1.08623027e-09 -6.27135339e-10 -2.49330217e-09] [-1.08623027e-09 -6.27135339e-10 -2.49330217e-09] [-2.91922358e-26 1.25427068e-09 -2.49330217e-09] [ 1.93378417e-09 -1.11647081e-09 7.37716960e-11] [-1.47746307e-25 2.23294162e-09 7.37716960e-11] [-1.93378417e-09 -1.11647081e-09 7.37716960e-11] [-1.93378417e-09 1.11647081e-09 -7.37716960e-11] [ 1.93378417e-09 1.11647081e-09 -7.37716960e-11] [-5.90488466e-26 -2.23294162e-09 -7.37716960e-11] [ 1.74113490e-09 -1.00524470e-09 -3.23658706e-10] [-4.11055910e-25 2.01048941e-09 -3.23658706e-10] [-1.74113490e-09 -1.00524470e-09 -3.23658706e-10] [-1.74113490e-09 1.00524470e-09 3.23658706e-10] [ 1.74113490e-09 1.00524470e-09 3.23658706e-10] [-2.53439602e-27 -2.01048941e-09 3.23658706e-10] [-3.50739671e-09 -1.19941147e-09 1.18560727e-09] [ 2.79241916e-09 -2.43778892e-09 1.18560727e-09] [ 7.14977556e-10 3.63720039e-09 1.18560727e-09] [ 7.14977556e-10 -3.63720039e-09 -1.18560727e-09] [-3.50739671e-09 1.19941147e-09 -1.18560727e-09] [ 2.79241916e-09 2.43778892e-09 -1.18560727e-09] [ 3.50739671e-09 1.19941147e-09 -1.18560727e-09] [-2.79241916e-09 2.43778892e-09 -1.18560727e-09] [-7.14977556e-10 -3.63720039e-09 -1.18560727e-09] [-7.14977556e-10 3.63720039e-09 1.18560727e-09] [ 3.50739671e-09 -1.19941147e-09 1.18560727e-09] [-2.79241916e-09 -2.43778892e-09 1.18560727e-09] [-1.24999256e-09 -8.61968018e-10 -1.75020462e-09] [ 1.37148248e-09 -6.51541303e-10 -1.75020462e-09] [-1.21489921e-10 1.51350932e-09 -1.75020462e-09] [-1.21489921e-10 -1.51350932e-09 1.75020462e-09] [-1.24999256e-09 8.61968018e-10 1.75020462e-09] [ 1.37148248e-09 6.51541303e-10 1.75020462e-09] [ 1.24999256e-09 8.61968018e-10 1.75020462e-09] [-1.37148248e-09 6.51541303e-10 1.75020462e-09] [ 1.21489921e-10 -1.51350932e-09 1.75020462e-09] [ 1.21489921e-10 1.51350932e-09 -1.75020462e-09] [ 1.24999256e-09 -8.61968018e-10 -1.75020462e-09] [-1.37148248e-09 -6.51541303e-10 -1.75020462e-09] [ 1.50437260e-09 1.04525593e-10 -1.13483747e-09] [-8.42708119e-10 1.25056209e-09 -1.13483747e-09] [-6.61664482e-10 -1.35508769e-09 -1.13483747e-09] [-6.61664482e-10 1.35508769e-09 1.13483747e-09] [ 1.50437260e-09 -1.04525593e-10 1.13483747e-09] [-8.42708119e-10 -1.25056209e-09 1.13483747e-09] [-1.50437260e-09 -1.04525593e-10 1.13483747e-09] [ 8.42708119e-10 -1.25056209e-09 1.13483747e-09] [ 6.61664482e-10 1.35508769e-09 1.13483747e-09] [ 6.61664482e-10 -1.35508769e-09 -1.13483747e-09] [-1.50437260e-09 1.04525593e-10 -1.13483747e-09] [ 8.42708119e-10 1.25056209e-09 -1.13483747e-09]] stress = [ 3.58206953e-12 3.58206953e-12 -1.97006346e-11 -1.32105621e-45 -4.45302592e-46 -1.48806898e-27] energy per atom = -15.23475144309853 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0