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 15:34:14 -421.217958 9.0991 BFGS: 1 15:34:14 -422.949231 9.0948 BFGS: 2 15:34:14 -424.618570 9.0814 BFGS: 3 15:34:14 -426.244203 9.0628 BFGS: 4 15:34:14 -427.835278 9.0389 BFGS: 5 15:34:14 -429.397626 9.0116 BFGS: 6 15:34:14 -430.935626 8.9817 BFGS: 7 15:34:14 -432.453034 8.9516 BFGS: 8 15:34:15 -433.952658 8.9182 BFGS: 9 15:34:15 -435.437053 8.8835 BFGS: 10 15:34:15 -436.908404 8.8509 BFGS: 11 15:34:15 -438.367532 8.8139 BFGS: 12 15:34:15 -439.816352 8.7778 BFGS: 13 15:34:15 -441.255563 8.7384 BFGS: 14 15:34:15 -442.686016 8.6977 BFGS: 15 15:34:15 -444.108150 8.6556 BFGS: 16 15:34:15 -445.522353 8.6129 BFGS: 17 15:34:15 -446.928757 8.5677 BFGS: 18 15:34:15 -448.327238 8.5206 BFGS: 19 15:34:15 -449.717672 8.4717 BFGS: 20 15:34:15 -451.099821 8.4209 BFGS: 21 15:34:15 -452.473352 8.3682 BFGS: 22 15:34:15 -453.837855 8.3134 BFGS: 23 15:34:15 -455.192986 8.2587 BFGS: 24 15:34:15 -456.537873 8.2001 BFGS: 25 15:34:15 -457.872194 8.1397 BFGS: 26 15:34:15 -459.195423 8.0775 BFGS: 27 15:34:15 -460.507041 8.0151 BFGS: 28 15:34:15 -461.806911 7.9496 BFGS: 29 15:34:15 -463.094214 7.8842 BFGS: 30 15:34:15 -464.368532 7.8179 BFGS: 31 15:34:15 -465.629252 7.7483 BFGS: 32 15:34:15 -466.875571 7.6778 BFGS: 33 15:34:15 -468.106911 7.6062 BFGS: 34 15:34:15 -469.322725 7.5337 BFGS: 35 15:34:15 -470.522490 7.4605 BFGS: 36 15:34:15 -471.705713 7.3867 BFGS: 37 15:34:15 -472.872201 7.3143 BFGS: 38 15:34:15 -474.021283 7.2397 BFGS: 39 15:34:15 -475.153403 7.1652 BFGS: 40 15:34:15 -476.267675 7.0903 BFGS: 41 15:34:15 -477.364003 7.0210 BFGS: 42 15:34:15 -478.442484 6.9508 BFGS: 43 15:34:15 -479.502490 6.8777 BFGS: 44 15:34:15 -480.544429 6.8037 BFGS: 45 15:34:15 -481.568461 6.7302 BFGS: 46 15:34:15 -482.575165 6.6615 BFGS: 47 15:34:16 -483.564700 6.5920 BFGS: 48 15:34:16 -484.537853 6.5229 BFGS: 49 15:34:16 -485.495670 6.4549 BFGS: 50 15:34:16 -486.439080 6.3880 BFGS: 51 15:34:16 -487.369362 6.3257 BFGS: 52 15:34:16 -488.287171 6.2632 BFGS: 53 15:34:16 -489.193751 6.2007 BFGS: 54 15:34:16 -490.090385 6.1404 BFGS: 55 15:34:16 -490.978477 6.0825 BFGS: 56 15:34:16 -491.859751 6.0264 BFGS: 57 15:34:16 -492.735661 5.9719 BFGS: 58 15:34:16 -493.607050 5.9193 BFGS: 59 15:34:16 -494.475223 5.8684 BFGS: 60 15:34:16 -495.341345 5.8191 BFGS: 61 15:34:16 -496.206465 5.7728 BFGS: 62 15:34:16 -497.071403 5.7264 BFGS: 63 15:34:16 -497.937065 5.6822 BFGS: 64 15:34:16 -498.803477 5.6379 BFGS: 65 15:34:16 -499.670367 5.5916 BFGS: 66 15:34:16 -500.538226 5.5460 BFGS: 67 15:34:16 -501.408301 5.4998 BFGS: 68 15:34:16 -502.278653 5.4534 BFGS: 69 15:34:16 -503.149976 5.4067 BFGS: 70 15:34:16 -504.022151 5.3584 BFGS: 71 15:34:16 -504.894808 5.3101 BFGS: 72 15:34:16 -505.768171 5.2603 BFGS: 73 15:34:16 -506.641773 5.2091 BFGS: 74 15:34:16 -507.515673 5.1572 BFGS: 75 15:34:16 -508.389678 5.1040 BFGS: 76 15:34:16 -509.263748 5.0499 BFGS: 77 15:34:16 -510.137702 4.9946 BFGS: 78 15:34:16 -511.011445 4.9381 BFGS: 79 15:34:16 -511.884768 4.8804 BFGS: 80 15:34:16 -512.757657 4.8232 BFGS: 81 15:34:16 -513.630128 4.7630 BFGS: 82 15:34:16 -514.501488 4.7011 BFGS: 83 15:34:17 -515.371612 4.6380 BFGS: 84 15:34:17 -516.240119 4.5732 BFGS: 85 15:34:17 -517.106809 4.5069 BFGS: 86 15:34:17 -517.971262 4.4389 BFGS: 87 15:34:17 -518.833247 4.3693 BFGS: 88 15:34:17 -519.692454 4.2998 BFGS: 89 15:34:17 -520.548736 4.2282 BFGS: 90 15:34:17 -521.401684 4.1547 BFGS: 91 15:34:17 -522.251494 4.0792 BFGS: 92 15:34:17 -523.097102 4.0023 BFGS: 93 15:34:17 -523.938492 3.9217 BFGS: 94 15:34:17 -524.775213 3.8410 BFGS: 95 15:34:17 -525.607759 3.7563 BFGS: 96 15:34:17 -526.435682 3.6706 BFGS: 97 15:34:17 -527.259407 3.5820 BFGS: 98 15:34:17 -528.079987 3.4930 BFGS: 99 15:34:17 -528.897123 3.4011 BFGS: 100 15:34:17 -529.712124 3.3090 BFGS: 101 15:34:17 -530.525307 3.2181 BFGS: 102 15:34:17 -531.338418 3.2043 BFGS: 103 15:34:17 -532.152146 3.1846 BFGS: 104 15:34:17 -532.967232 3.1542 BFGS: 105 15:34:17 -533.784115 3.1150 BFGS: 106 15:34:17 -534.602418 3.0639 BFGS: 107 15:34:17 -535.423225 3.0021 BFGS: 108 15:34:17 -536.245743 2.9294 BFGS: 109 15:34:17 -537.070715 2.8434 BFGS: 110 15:34:17 -537.897549 2.7498 BFGS: 111 15:34:17 -538.726335 2.6370 BFGS: 112 15:34:17 -539.555854 2.5187 BFGS: 113 15:34:17 -540.386248 2.3801 BFGS: 114 15:34:17 -541.216566 2.2372 BFGS: 115 15:34:18 -542.046543 2.1278 BFGS: 116 15:34:18 -542.875795 2.2201 BFGS: 117 15:34:18 -543.703551 2.3169 BFGS: 118 15:34:18 -544.529176 2.4004 BFGS: 119 15:34:18 -545.350744 2.5001 BFGS: 120 15:34:18 -546.169137 2.5760 BFGS: 121 15:34:18 -546.981643 2.6711 BFGS: 122 15:34:18 -547.789660 2.7437 BFGS: 123 15:34:18 -548.590700 2.8275 BFGS: 124 15:34:18 -549.385307 2.9018 BFGS: 125 15:34:18 -550.171599 2.9681 BFGS: 126 15:34:18 -550.949142 3.0430 BFGS: 127 15:34:18 -551.718251 3.0943 BFGS: 128 15:34:18 -552.476249 3.1671 BFGS: 129 15:34:18 -553.224353 3.1945 BFGS: 130 15:34:18 -553.958202 3.2610 BFGS: 131 15:34:18 -554.682072 3.2828 BFGS: 132 15:34:18 -555.391303 3.4439 BFGS: 133 15:34:18 -556.090926 3.8040 BFGS: 134 15:34:18 -556.776780 4.3778 BFGS: 135 15:34:18 -557.453543 4.7544 BFGS: 136 15:34:18 -558.117518 5.4204 BFGS: 137 15:34:18 -558.773244 5.7259 BFGS: 138 15:34:18 -559.417234 6.5187 BFGS: 139 15:34:18 -560.054592 6.8717 BFGS: 140 15:34:18 -560.686528 7.5560 BFGS: 141 15:34:18 -561.319224 8.0791 BFGS: 142 15:34:18 -561.957370 8.6783 BFGS: 143 15:34:18 -562.605206 9.2831 BFGS: 144 15:34:18 -563.268938 9.8483 BFGS: 145 15:34:18 -563.950969 10.5002 BFGS: 146 15:34:19 -564.658652 11.0461 BFGS: 147 15:34:19 -565.390259 11.7256 BFGS: 148 15:34:19 -566.149608 12.2787 BFGS: 149 15:34:19 -566.934193 12.9455 BFGS: 150 15:34:19 -567.739993 13.5498 BFGS: 151 15:34:19 -568.556248 14.2034 BFGS: 152 15:34:19 -569.358648 14.9900 BFGS: 153 15:34:19 -570.107759 15.6627 BFGS: 154 15:34:19 -570.828461 16.5547 BFGS: 155 15:34:19 -571.616343 17.0486 BFGS: 156 15:34:19 -572.418571 17.9075 BFGS: 157 15:34:19 -573.277167 18.2801 BFGS: 158 15:34:19 -574.196189 18.8986 BFGS: 159 15:34:19 -575.191041 19.2722 BFGS: 160 15:34:19 -576.259239 19.6130 BFGS: 161 15:34:19 -577.404444 20.0052 BFGS: 162 15:34:19 -578.635229 20.1283 BFGS: 163 15:34:19 -579.948317 20.4960 BFGS: 164 15:34:19 -581.349232 20.4763 BFGS: 165 15:34:19 -582.843681 20.7679 BFGS: 166 15:34:19 -584.442199 20.6150 BFGS: 167 15:34:19 -586.149754 20.7605 BFGS: 168 15:34:19 -587.982536 20.4760 BFGS: 169 15:34:19 -589.960984 20.3533 BFGS: 170 15:34:19 -592.102234 19.9393 BFGS: 171 15:34:19 -594.416664 19.5627 BFGS: 172 15:34:19 -596.903959 19.0420 BFGS: 173 15:34:19 -599.561735 18.4840 BFGS: 174 15:34:19 -602.397135 17.8402 BFGS: 175 15:34:19 -605.246382 17.1422 BFGS: 176 15:34:20 -608.085846 16.4161 BFGS: 177 15:34:20 -610.924203 15.6485 BFGS: 178 15:34:20 -613.765198 14.8826 BFGS: 179 15:34:20 -616.621083 14.0932 BFGS: 180 15:34:20 -619.506276 13.3540 BFGS: 181 15:34:20 -622.436339 12.6010 BFGS: 182 15:34:20 -625.421748 11.9154 BFGS: 183 15:34:20 -628.321732 11.2580 BFGS: 184 15:34:20 -631.127742 10.6957 BFGS: 185 15:34:20 -633.847258 10.1616 BFGS: 186 15:34:20 -636.499058 9.6689 BFGS: 187 15:34:20 -639.115787 9.1989 BFGS: 188 15:34:20 -641.747093 8.7151 BFGS: 189 15:34:20 -644.474516 8.2217 BFGS: 190 15:34:20 -647.397782 7.6746 BFGS: 191 15:34:20 -650.654285 7.1557 BFGS: 192 15:34:20 -653.883869 6.6045 BFGS: 193 15:34:20 -656.517942 6.0895 BFGS: 194 15:34:20 -658.687683 5.9053 BFGS: 195 15:34:20 -660.594942 5.9159 BFGS: 196 15:34:20 -662.157275 6.0301 BFGS: 197 15:34:20 -663.286926 6.1861 BFGS: 198 15:34:20 -664.086222 6.3284 BFGS: 199 15:34:20 -664.695377 6.4633 BFGS: 200 15:34:20 -665.249576 6.5619 BFGS: 201 15:34:20 -665.839772 6.6239 BFGS: 202 15:34:20 -666.488300 6.6393 BFGS: 203 15:34:20 -667.159629 6.6080 BFGS: 204 15:34:21 -667.776244 6.5347 BFGS: 205 15:34:21 -668.298163 6.4080 BFGS: 206 15:34:21 -668.791902 6.2807 BFGS: 207 15:34:21 -669.261699 6.3096 BFGS: 208 15:34:21 -669.707557 6.3308 BFGS: 209 15:34:21 -670.147174 6.3382 BFGS: 210 15:34:21 -670.579358 6.3418 BFGS: 211 15:34:21 -671.014052 6.3432 BFGS: 212 15:34:21 -671.452527 6.3435 BFGS: 213 15:34:21 -671.901534 6.3443 BFGS: 214 15:34:21 -672.359708 6.3456 BFGS: 215 15:34:21 -672.820570 6.3480 BFGS: 216 15:34:21 -673.285653 6.3515 BFGS: 217 15:34:21 -673.755481 6.3556 BFGS: 218 15:34:21 -674.230135 6.3598 BFGS: 219 15:34:21 -674.708039 6.3637 BFGS: 220 15:34:21 -675.193423 6.3675 BFGS: 221 15:34:21 -675.691416 6.3736 BFGS: 222 15:34:21 -676.201976 6.3820 BFGS: 223 15:34:21 -676.723861 6.3905 BFGS: 224 15:34:21 -677.217499 6.4006 BFGS: 225 15:34:21 -677.669665 6.4109 BFGS: 226 15:34:21 -678.096802 6.4216 BFGS: 227 15:34:21 -678.518127 6.4342 BFGS: 228 15:34:21 -678.935135 6.4444 BFGS: 229 15:34:21 -679.319085 6.4631 BFGS: 230 15:34:21 -679.668729 6.4887 BFGS: 231 15:34:21 -680.043868 6.5046 BFGS: 232 15:34:22 -680.487993 6.5040 BFGS: 233 15:34:22 -680.979740 6.5946 BFGS: 234 15:34:22 -681.468479 6.9238 BFGS: 235 15:34:22 -681.927788 7.2489 BFGS: 236 15:34:22 -682.391203 7.5523 BFGS: 237 15:34:22 -682.894847 7.8947 BFGS: 238 15:34:22 -683.443428 8.2079 BFGS: 239 15:34:22 -684.030110 8.5926 BFGS: 240 15:34:22 -684.635440 8.8551 BFGS: 241 15:34:22 -685.279135 9.3044 BFGS: 242 15:34:22 -685.963098 9.3229 BFGS: 243 15:34:22 -686.732439 9.6568 BFGS: 244 15:34:22 -687.658037 10.0654 BFGS: 245 15:34:22 -688.547731 10.0714 BFGS: 246 15:34:22 -689.244852 11.6261 BFGS: 247 15:34:22 -690.251093 12.1865 BFGS: 248 15:34:22 -691.204788 12.1842 BFGS: 249 15:34:22 -691.927229 12.1332 BFGS: 250 15:34:22 -692.518920 12.0073 BFGS: 251 15:34:22 -692.993799 11.8995 BFGS: 252 15:34:22 -693.454528 11.8003 BFGS: 253 15:34:22 -693.931574 11.7064 BFGS: 254 15:34:22 -694.431050 11.6116 BFGS: 255 15:34:22 -694.954493 11.5233 BFGS: 256 15:34:22 -695.499428 11.4390 BFGS: 257 15:34:22 -696.063784 11.3581 BFGS: 258 15:34:22 -696.643570 11.2782 BFGS: 259 15:34:23 -697.239279 11.2026 BFGS: 260 15:34:23 -697.849411 11.1303 BFGS: 261 15:34:23 -698.472546 11.0612 BFGS: 262 15:34:23 -699.107559 10.9954 BFGS: 263 15:34:23 -699.753408 10.9316 BFGS: 264 15:34:23 -700.408908 10.8735 BFGS: 265 15:34:23 -701.071119 10.8178 BFGS: 266 15:34:23 -701.742720 10.7648 BFGS: 267 15:34:23 -702.422481 10.7181 BFGS: 268 15:34:23 -703.109132 10.6691 BFGS: 269 15:34:23 -703.801887 10.6294 BFGS: 270 15:34:23 -704.499503 10.5909 BFGS: 271 15:34:23 -705.204079 10.5540 BFGS: 272 15:34:23 -705.913454 10.5216 BFGS: 273 15:34:23 -706.627445 10.4922 BFGS: 274 15:34:23 -707.344248 10.4663 BFGS: 275 15:34:23 -708.064206 10.4432 BFGS: 276 15:34:23 -708.786528 10.4233 BFGS: 277 15:34:23 -709.506773 10.4081 BFGS: 278 15:34:23 -710.229182 10.3918 BFGS: 279 15:34:23 -710.951369 10.3806 BFGS: 280 15:34:23 -711.671784 10.3718 BFGS: 281 15:34:23 -712.391609 10.3655 BFGS: 282 15:34:23 -713.110465 10.3624 BFGS: 283 15:34:23 -713.827457 10.3618 BFGS: 284 15:34:23 -714.540346 10.3630 BFGS: 285 15:34:24 -715.251057 10.3689 BFGS: 286 15:34:24 -715.956583 10.3741 BFGS: 287 15:34:24 -716.657659 10.3820 BFGS: 288 15:34:24 -717.353874 10.3911 BFGS: 289 15:34:24 -718.046864 10.4026 BFGS: 290 15:34:24 -718.736685 10.4160 BFGS: 291 15:34:24 -719.423397 10.4313 BFGS: 292 15:34:24 -720.107475 10.4484 BFGS: 293 15:34:24 -720.787660 10.4674 BFGS: 294 15:34:24 -721.465669 10.4858 BFGS: 295 15:34:24 -722.141896 10.5077 BFGS: 296 15:34:24 -722.816872 10.5311 BFGS: 297 15:34:24 -723.491444 10.5558 BFGS: 298 15:34:24 -724.166243 10.5820 BFGS: 299 15:34:24 -724.841941 10.6096 BFGS: 300 15:34:24 -725.519175 10.6384 BFGS: 301 15:34:24 -726.198590 10.6685 BFGS: 302 15:34:24 -726.880837 10.7026 BFGS: 303 15:34:24 -727.566137 10.7341 BFGS: 304 15:34:24 -728.253993 10.7672 BFGS: 305 15:34:24 -728.946755 10.8013 BFGS: 306 15:34:24 -729.645042 10.8359 BFGS: 307 15:34:24 -730.349124 10.8714 BFGS: 308 15:34:24 -731.059552 10.9074 BFGS: 309 15:34:24 -731.776679 10.9438 BFGS: 310 15:34:24 -732.500958 10.9806 BFGS: 311 15:34:24 -733.231810 11.0175 BFGS: 312 15:34:25 -733.970503 11.0534 BFGS: 313 15:34:25 -734.716650 11.0898 BFGS: 314 15:34:25 -735.471648 11.1265 BFGS: 315 15:34:25 -736.235391 11.1623 BFGS: 316 15:34:25 -737.011663 11.1974 BFGS: 317 15:34:25 -737.788236 11.2288 BFGS: 318 15:34:25 -738.568490 11.2623 BFGS: 319 15:34:25 -739.356132 11.2920 BFGS: 320 15:34:25 -740.153420 11.3220 BFGS: 321 15:34:25 -740.962557 11.3553 BFGS: 322 15:34:25 -741.785980 11.3846 BFGS: 323 15:34:25 -742.624601 11.4149 BFGS: 324 15:34:25 -743.479274 11.4445 BFGS: 325 15:34:25 -744.353209 11.4753 BFGS: 326 15:34:25 -745.244313 11.5080 BFGS: 327 15:34:25 -746.143964 11.5426 BFGS: 328 15:34:25 -747.052922 11.5805 BFGS: 329 15:34:25 -747.973679 11.6239 BFGS: 330 15:34:25 -748.909010 11.6753 BFGS: 331 15:34:25 -749.863252 11.7400 BFGS: 332 15:34:25 -750.842380 11.8245 BFGS: 333 15:34:25 -751.856203 11.9438 BFGS: 334 15:34:25 -752.919582 12.1110 BFGS: 335 15:34:25 -754.040997 12.3350 BFGS: 336 15:34:25 -755.173064 12.4981 BFGS: 337 15:34:25 -756.315470 12.6273 BFGS: 338 15:34:26 -757.474223 12.7186 BFGS: 339 15:34:26 -758.653641 12.7763 BFGS: 340 15:34:26 -759.855309 12.7985 BFGS: 341 15:34:26 -761.081846 12.7884 BFGS: 342 15:34:26 -762.332788 12.7434 BFGS: 343 15:34:26 -763.608185 12.6646 BFGS: 344 15:34:26 -764.903668 12.5617 BFGS: 345 15:34:26 -766.217227 12.4288 BFGS: 346 15:34:26 -767.545945 12.2651 BFGS: 347 15:34:26 -768.885236 12.0763 BFGS: 348 15:34:26 -770.231659 11.8543 BFGS: 349 15:34:26 -771.580860 11.6012 BFGS: 350 15:34:26 -772.928364 11.3161 BFGS: 351 15:34:26 -774.271320 10.9996 BFGS: 352 15:34:26 -775.605494 10.6439 BFGS: 353 15:34:26 -776.927848 10.2493 BFGS: 354 15:34:26 -778.235451 9.8145 BFGS: 355 15:34:26 -779.523145 9.3741 BFGS: 356 15:34:26 -780.789404 9.1974 BFGS: 357 15:34:26 -782.031813 8.9931 BFGS: 358 15:34:26 -783.248071 8.7619 BFGS: 359 15:34:26 -784.434146 8.5019 BFGS: 360 15:34:26 -785.590063 8.2136 BFGS: 361 15:34:26 -786.715493 7.9252 BFGS: 362 15:34:26 -787.810841 7.9139 BFGS: 363 15:34:27 -788.877432 7.9023 BFGS: 364 15:34:27 -789.921008 7.8909 BFGS: 365 15:34:27 -790.948634 7.8797 BFGS: 366 15:34:27 -791.971300 7.8729 BFGS: 367 15:34:27 -793.002375 7.8653 BFGS: 368 15:34:27 -794.057148 7.8631 BFGS: 369 15:34:27 -795.151535 7.8641 BFGS: 370 15:34:27 -796.294747 7.8706 BFGS: 371 15:34:27 -797.295327 7.8781 BFGS: 372 15:34:27 -798.050982 7.8677 BFGS: 373 15:34:27 -798.747503 7.8166 BFGS: 374 15:34:27 -799.526098 7.7177 BFGS: 375 15:34:27 -800.396959 7.5738 BFGS: 376 15:34:27 -801.270738 7.4101 BFGS: 377 15:34:27 -802.118825 7.2332 BFGS: 378 15:34:27 -802.903244 7.0541 BFGS: 379 15:34:27 -803.659744 6.8720 BFGS: 380 15:34:27 -804.384737 6.6914 BFGS: 381 15:34:27 -805.118827 6.5055 BFGS: 382 15:34:27 -805.842607 6.3257 BFGS: 383 15:34:27 -806.588296 6.1446 BFGS: 384 15:34:27 -807.322328 5.9779 BFGS: 385 15:34:27 -808.061968 5.8181 BFGS: 386 15:34:27 -808.775624 5.6772 BFGS: 387 15:34:28 -809.480880 5.5489 BFGS: 388 15:34:28 -810.147378 5.4339 BFGS: 389 15:34:28 -810.787244 5.3356 BFGS: 390 15:34:28 -811.376996 5.2461 BFGS: 391 15:34:28 -811.920560 5.1713 BFGS: 392 15:34:28 -812.399854 5.1077 BFGS: 393 15:34:28 -812.833799 5.0544 BFGS: 394 15:34:28 -813.220122 5.0080 BFGS: 395 15:34:28 -813.581232 4.9664 BFGS: 396 15:34:28 -813.918802 4.9264 BFGS: 397 15:34:28 -814.252147 4.8869 BFGS: 398 15:34:28 -814.579619 4.8412 BFGS: 399 15:34:28 -814.915703 4.7893 BFGS: 400 15:34:28 -815.255088 4.7327 BFGS: 401 15:34:28 -815.604147 4.6577 BFGS: 402 15:34:28 -815.958187 4.5741 BFGS: 403 15:34:28 -816.319092 4.4672 BFGS: 404 15:34:28 -816.681229 4.3441 BFGS: 405 15:34:28 -817.043633 4.2046 BFGS: 406 15:34:28 -817.403977 4.0447 BFGS: 407 15:34:28 -817.760580 3.8673 BFGS: 408 15:34:28 -818.111430 3.6732 BFGS: 409 15:34:28 -818.454206 3.4643 BFGS: 410 15:34:28 -818.788238 3.2427 BFGS: 411 15:34:28 -819.110041 3.3007 BFGS: 412 15:34:29 -819.421341 3.4505 BFGS: 413 15:34:29 -819.717292 3.5418 BFGS: 414 15:34:29 -820.004202 3.6725 BFGS: 415 15:34:29 -820.273299 3.6905 BFGS: 416 15:34:29 -820.537976 3.8521 BFGS: 417 15:34:29 -820.780794 3.7765 BFGS: 418 15:34:29 -821.026659 3.9725 BFGS: 419 15:34:29 -821.252502 3.8969 BFGS: 420 15:34:29 -821.486860 4.0353 BFGS: 421 15:34:29 -821.714359 4.0400 BFGS: 422 15:34:29 -821.960159 4.1564 BFGS: 423 15:34:29 -822.199210 4.1632 BFGS: 424 15:34:29 -822.557926 4.5262 BFGS: 425 15:34:29 -822.943817 4.8906 BFGS: 426 15:34:29 -824.641739 5.9461 BFGS: 427 15:34:29 -826.730621 8.6055 BFGS: 428 15:34:29 -829.014975 12.5218 BFGS: 429 15:34:29 -832.252416 11.3442 BFGS: 430 15:34:29 -835.313959 7.2883 BFGS: 431 15:34:29 -838.213173 10.1582 BFGS: 432 15:34:29 -840.993055 10.8174 BFGS: 433 15:34:29 -843.478897 9.9811 BFGS: 434 15:34:29 -845.617921 9.2410 BFGS: 435 15:34:29 -847.436918 7.7343 BFGS: 436 15:34:30 -849.053785 7.1331 BFGS: 437 15:34:30 -850.564478 7.3265 BFGS: 438 15:34:30 -852.039692 7.4575 BFGS: 439 15:34:30 -853.524416 7.5470 BFGS: 440 15:34:30 -855.057402 7.5874 BFGS: 441 15:34:30 -856.645939 7.6028 BFGS: 442 15:34:30 -858.120495 8.1910 BFGS: 443 15:34:30 -859.509081 8.4601 BFGS: 444 15:34:30 -860.834293 8.5747 BFGS: 445 15:34:30 -862.104321 8.4673 BFGS: 446 15:34:30 -863.330150 8.2591 BFGS: 447 15:34:30 -864.511874 7.8976 BFGS: 448 15:34:30 -865.650008 7.6600 BFGS: 449 15:34:30 -866.749608 7.4724 BFGS: 450 15:34:30 -867.807172 7.2464 BFGS: 451 15:34:30 -868.832420 6.9339 BFGS: 452 15:34:30 -869.822193 6.5625 BFGS: 453 15:34:30 -870.786375 6.0693 BFGS: 454 15:34:30 -871.717641 5.6058 BFGS: 455 15:34:30 -872.627994 5.8892 BFGS: 456 15:34:30 -873.507831 6.2854 BFGS: 457 15:34:30 -874.377332 6.7339 BFGS: 458 15:34:30 -874.937448 6.9023 BFGS: 459 15:34:30 -875.310495 6.7283 BFGS: 460 15:34:30 -875.656001 6.4190 BFGS: 461 15:34:31 -875.991851 6.0427 BFGS: 462 15:34:31 -876.320865 5.6158 BFGS: 463 15:34:31 -876.644186 5.1712 BFGS: 464 15:34:31 -876.961814 4.7014 BFGS: 465 15:34:31 -877.275007 4.2192 BFGS: 466 15:34:31 -877.584146 3.7225 BFGS: 467 15:34:31 -877.890595 3.2143 BFGS: 468 15:34:31 -878.195488 2.6963 BFGS: 469 15:34:31 -878.500486 2.5338 BFGS: 470 15:34:31 -878.810457 2.7309 BFGS: 471 15:34:31 -879.130949 3.0191 BFGS: 472 15:34:31 -879.468803 3.3850 BFGS: 473 15:34:31 -879.802092 3.7492 BFGS: 474 15:34:31 -880.111558 4.0263 BFGS: 475 15:34:31 -880.400514 4.1819 BFGS: 476 15:34:31 -880.669181 4.1930 BFGS: 477 15:34:31 -880.917964 4.0509 BFGS: 478 15:34:31 -881.151056 3.7573 BFGS: 479 15:34:31 -881.378629 3.3188 BFGS: 480 15:34:31 -881.617652 3.5507 BFGS: 481 15:34:31 -881.889647 3.8051 BFGS: 482 15:34:31 -882.216853 3.8960 BFGS: 483 15:34:31 -882.481688 3.7847 BFGS: 484 15:34:31 -882.721503 3.5479 BFGS: 485 15:34:32 -882.941623 3.2075 BFGS: 486 15:34:32 -883.141464 2.7768 BFGS: 487 15:34:32 -883.314393 2.2559 BFGS: 488 15:34:32 -883.455171 1.6427 BFGS: 489 15:34:32 -883.551586 0.9100 BFGS: 490 15:34:32 -883.584462 0.4524 BFGS: 491 15:34:32 -883.593022 0.3880 BFGS: 492 15:34:32 -883.608884 0.3912 BFGS: 493 15:34:32 -883.613196 0.2536 BFGS: 494 15:34:32 -883.614528 0.1690 BFGS: 495 15:34:32 -883.614852 0.1266 BFGS: 496 15:34:32 -883.615025 0.0885 BFGS: 497 15:34:32 -883.615162 0.0656 BFGS: 498 15:34:32 -883.615331 0.0465 BFGS: 499 15:34:32 -883.615445 0.0197 BFGS: 500 15:34:32 -883.615483 0.0181 BFGS: 501 15:34:32 -883.615490 0.0126 BFGS: 502 15:34:32 -883.615493 0.0097 BFGS: 503 15:34:32 -883.615497 0.0089 BFGS: 504 15:34:32 -883.615501 0.0079 BFGS: 505 15:34:32 -883.615506 0.0073 BFGS: 506 15:34:32 -883.615508 0.0072 BFGS: 507 15:34:32 -883.615509 0.0073 BFGS: 508 15:34:32 -883.615510 0.0072 BFGS: 509 15:34:33 -883.615511 0.0071 BFGS: 510 15:34:33 -883.615511 0.0070 BFGS: 511 15:34:33 -883.615512 0.0069 BFGS: 512 15:34:33 -883.615512 0.0070 BFGS: 513 15:34:33 -883.615512 0.0070 BFGS: 514 15:34:33 -883.615512 0.0071 BFGS: 515 15:34:33 -883.615512 0.0071 BFGS: 516 15:34:33 -883.615512 0.0071 BFGS: 517 15:34:33 -883.615513 0.0073 BFGS: 518 15:34:33 -883.615514 0.0084 BFGS: 519 15:34:33 -883.615518 0.0122 BFGS: 520 15:34:33 -883.615526 0.0172 BFGS: 521 15:34:33 -883.615541 0.0205 BFGS: 522 15:34:33 -883.615561 0.0171 BFGS: 523 15:34:33 -883.615038 0.0257 BFGS: 524 15:34:33 -883.615582 0.0067 BFGS: 525 15:34:33 -883.615583 0.0037 BFGS: 526 15:34:33 -883.615584 0.0002 BFGS: 527 15:34:33 -883.615584 0.0001 BFGS: 528 15:34:33 -883.615584 0.0000 BFGS: 529 15:34:33 -883.615584 0.0000 BFGS: 530 15:34:33 -883.615584 0.0000 BFGS: 531 15:34:33 -883.615584 0.0000 BFGS: 532 15:34:33 -883.615584 0.0000 BFGS: 533 15:34:34 -883.615584 0.0000 BFGS: 534 15:34:34 -883.615584 0.0000 BFGS: 535 15:34:34 -883.615584 0.0000 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