element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 12:50:06 -511.949579 12.180628 BFGS: 1 12:50:06 -513.690510 11.897776 BFGS: 2 12:50:07 -515.428582 11.796223 BFGS: 3 12:50:07 -517.131475 11.618734 BFGS: 4 12:50:08 -518.819286 11.483898 BFGS: 5 12:50:09 -520.475057 11.303079 BFGS: 6 12:50:10 -522.111126 11.149750 BFGS: 7 12:50:10 -523.716056 10.984001 BFGS: 8 12:50:11 -525.292493 10.828872 BFGS: 9 12:50:12 -526.835755 10.634485 BFGS: 10 12:50:13 -528.352452 10.448202 BFGS: 11 12:50:13 -529.837770 10.250207 BFGS: 12 12:50:14 -531.290873 10.034159 BFGS: 13 12:50:14 -532.714190 9.832154 BFGS: 14 12:50:15 -534.100965 9.602120 BFGS: 15 12:50:15 -535.454602 9.375976 BFGS: 16 12:50:17 -536.773594 9.149134 BFGS: 17 12:50:17 -538.053553 8.891878 BFGS: 18 12:50:18 -539.298109 8.653529 BFGS: 19 12:50:19 -540.502011 8.392820 BFGS: 20 12:50:20 -541.665475 8.116025 BFGS: 21 12:50:22 -542.789842 7.858139 BFGS: 22 12:50:23 -543.869251 7.568416 BFGS: 23 12:50:23 -544.905836 7.266440 BFGS: 24 12:50:24 -545.899754 6.992211 BFGS: 25 12:50:25 -546.843236 6.666351 BFGS: 26 12:50:25 -547.741782 6.340937 BFGS: 27 12:50:26 -548.597207 6.069561 BFGS: 28 12:50:27 -549.407687 5.716731 BFGS: 29 12:50:27 -550.170173 5.362904 BFGS: 30 12:50:28 -550.883704 5.063693 BFGS: 31 12:50:29 -551.537240 4.652706 BFGS: 32 12:50:29 -552.138364 4.284258 BFGS: 33 12:50:29 -552.689408 3.982370 BFGS: 34 12:50:30 -553.180069 3.550203 BFGS: 35 12:50:30 -553.609836 3.140505 BFGS: 36 12:50:31 -553.990828 2.805361 BFGS: 37 12:50:32 -554.307344 2.382874 BFGS: 38 12:50:32 -554.562469 1.917423 BFGS: 39 12:50:32 -554.766125 1.547690 BFGS: 40 12:50:33 -554.897993 1.156761 BFGS: 41 12:50:33 -554.987143 0.736158 BFGS: 42 12:50:33 -555.014834 0.765891 BFGS: 43 12:50:34 -554.986206 1.744146 BFGS: 44 12:50:34 -555.021880 0.710277 BFGS: 45 12:50:34 -555.008124 1.186490 BFGS: 46 12:50:35 -555.025740 0.771914 BFGS: 47 12:50:35 -555.022943 1.000658 BFGS: 48 12:50:35 -555.035082 0.418080 BFGS: 49 12:50:35 -555.017383 1.866511 BFGS: 50 12:50:35 -555.049352 0.505058 BFGS: 51 12:50:35 -555.055422 1.092248 BFGS: 52 12:50:36 -555.093284 1.036460 BFGS: 53 12:50:36 -555.131976 1.058956 BFGS: 54 12:50:36 -554.985558 3.726984 BFGS: 55 12:50:36 -555.122781 3.490121 BFGS: 56 12:50:37 -555.232136 2.725655 BFGS: 57 12:50:37 -555.312377 2.207033 BFGS: 58 12:50:37 -555.387603 2.068037 BFGS: 59 12:50:37 -555.462205 2.245238 BFGS: 60 12:50:38 -555.536885 2.637256 BFGS: 61 12:50:38 -555.631410 2.952872 BFGS: 62 12:50:38 -555.792382 2.760133 BFGS: 63 12:50:38 -555.958766 2.538151 BFGS: 64 12:50:38 -556.112418 2.864900 BFGS: 65 12:50:38 -556.322682 2.158750 BFGS: 66 12:50:39 -556.520838 2.156991 BFGS: 67 12:50:39 -556.719218 2.347122 BFGS: 68 12:50:39 -556.917657 2.533354 BFGS: 69 12:50:39 -557.116270 2.724421 BFGS: 70 12:50:39 -557.314701 2.908694 BFGS: 71 12:50:39 -557.513824 3.096065 BFGS: 72 12:50:39 -557.713474 3.280957 BFGS: 73 12:50:39 -557.914140 3.464451 BFGS: 74 12:50:39 -558.116000 3.651219 BFGS: 75 12:50:39 -558.319060 3.832833 BFGS: 76 12:50:39 -558.524019 4.020198 BFGS: 77 12:50:39 -558.730664 4.200957 BFGS: 78 12:50:39 -558.941005 4.546120 BFGS: 79 12:50:39 -559.158470 4.938806 BFGS: 80 12:50:39 -559.374636 5.295920 BFGS: 81 12:50:39 -559.594403 5.664869 BFGS: 82 12:50:39 -559.818211 5.992930 BFGS: 83 12:50:39 -560.046638 6.332635 BFGS: 84 12:50:39 -560.279922 6.627538 BFGS: 85 12:50:39 -560.519180 6.935614 BFGS: 86 12:50:39 -560.765586 7.195127 BFGS: 87 12:50:40 -561.019746 7.472003 BFGS: 88 12:50:40 -561.282842 7.699543 BFGS: 89 12:50:40 -561.556853 7.940232 BFGS: 90 12:50:40 -561.844148 8.125905 BFGS: 91 12:50:41 -562.148507 8.311802 BFGS: 92 12:50:41 -562.476847 8.468150 BFGS: 93 12:50:41 -562.843040 8.584335 BFGS: 94 12:50:41 -563.274845 8.635500 BFGS: 95 12:50:42 -563.829473 8.631726 BFGS: 96 12:50:42 -564.575049 8.537480 BFGS: 97 12:50:42 -565.566484 8.770998 BFGS: 98 12:50:42 -566.880106 9.669501 BFGS: 99 12:50:43 -568.607686 12.007266 BFGS: 100 12:50:44 -570.533406 13.673977 BFGS: 101 12:50:44 -572.569731 14.397281 BFGS: 102 12:50:44 -574.596516 14.034283 BFGS: 103 12:50:44 -576.414690 13.015126 BFGS: 104 12:50:45 -577.829732 11.799879 BFGS: 105 12:50:45 -578.994367 10.799851 BFGS: 106 12:50:45 -580.026276 10.774549 BFGS: 107 12:50:45 -581.002443 10.857005 BFGS: 108 12:50:45 -581.965196 10.932313 BFGS: 109 12:50:45 -582.923129 10.992926 BFGS: 110 12:50:45 -583.869978 11.039163 BFGS: 111 12:50:46 -584.796658 11.108780 BFGS: 112 12:50:46 -585.695562 11.823993 BFGS: 113 12:50:47 -586.558256 12.625182 BFGS: 114 12:50:47 -587.381503 13.335389 BFGS: 115 12:50:47 -588.165175 13.931155 BFGS: 116 12:50:48 -588.913127 14.434119 BFGS: 117 12:50:48 -589.629871 14.851431 BFGS: 118 12:50:48 -590.322249 15.435421 BFGS: 119 12:50:49 -590.998192 16.266193 BFGS: 120 12:50:49 -591.665117 17.056611 BFGS: 121 12:50:50 -592.329133 17.828965 BFGS: 122 12:50:50 -592.992843 18.599651 BFGS: 123 12:50:50 -593.656626 19.368636 BFGS: 124 12:50:50 -594.321033 20.135229 BFGS: 125 12:50:50 -594.986252 20.897236 BFGS: 126 12:50:50 -595.652370 21.652647 BFGS: 127 12:50:50 -596.319458 22.880574 BFGS: 128 12:50:51 -596.987365 24.263739 BFGS: 129 12:50:51 -597.656093 25.652473 BFGS: 130 12:50:51 -598.326338 27.053556 BFGS: 131 12:50:52 -598.997342 28.471684 BFGS: 132 12:50:52 -599.668467 29.900960 BFGS: 133 12:50:52 -600.340332 31.340056 BFGS: 134 12:50:52 -601.011904 32.808267 BFGS: 135 12:50:53 -601.684287 34.272812 BFGS: 136 12:50:53 -602.356153 35.763690 BFGS: 137 12:50:53 -603.028195 37.256590 BFGS: 138 12:50:53 -603.698886 38.765600 BFGS: 139 12:50:53 -604.369016 40.277069 BFGS: 140 12:50:54 -605.037598 41.802596 BFGS: 141 12:50:54 -605.704461 43.326329 BFGS: 142 12:50:54 -606.368801 44.863575 BFGS: 143 12:50:54 -607.030525 46.395043 BFGS: 144 12:50:54 -607.689284 47.931399 BFGS: 145 12:50:54 -608.344789 49.462062 BFGS: 146 12:50:55 -608.996942 50.996693 BFGS: 147 12:50:55 -609.646043 52.502896 BFGS: 148 12:50:55 -610.291982 54.057475 BFGS: 149 12:50:55 -610.935613 55.583233 BFGS: 150 12:50:55 -611.576983 57.155755 BFGS: 151 12:50:56 -612.216737 58.699402 BFGS: 152 12:50:56 -612.855165 60.297550 BFGS: 153 12:50:57 -613.493122 61.862046 BFGS: 154 12:50:57 -614.129807 63.499848 BFGS: 155 12:50:57 -614.767073 65.075251 BFGS: 156 12:50:58 -615.403823 66.737191 BFGS: 157 12:50:58 -616.040711 68.316470 BFGS: 158 12:50:58 -616.675433 70.046677 BFGS: 159 12:50:59 -617.311322 71.570525 BFGS: 160 12:50:59 -617.942964 73.414142 BFGS: 161 12:50:59 -618.577227 74.851497 BFGS: 162 12:51:00 -619.204965 76.722062 BFGS: 163 12:51:00 -619.834852 78.151738 BFGS: 164 12:51:00 -620.460377 79.925450 BFGS: 165 12:51:01 -621.085832 81.405672 BFGS: 166 12:51:01 -621.708770 83.069323 BFGS: 167 12:51:01 -622.331552 84.594296 BFGS: 168 12:51:02 -622.953227 86.185908 BFGS: 169 12:51:02 -623.575481 87.710687 BFGS: 170 12:51:02 -624.197982 89.259583 BFGS: 171 12:51:03 -624.820601 90.782620 BFGS: 172 12:51:03 -625.443448 92.309410 BFGS: 173 12:51:03 -626.067337 93.800791 BFGS: 174 12:51:03 -626.690432 95.308563 BFGS: 175 12:51:03 -627.312892 96.769989 BFGS: 176 12:51:04 -627.934082 98.214909 BFGS: 177 12:51:04 -628.553383 99.618733 BFGS: 178 12:51:04 -629.170516 100.971389 BFGS: 179 12:51:04 -629.784691 102.274540 BFGS: 180 12:51:04 -630.394857 103.535455 BFGS: 181 12:51:04 -631.002031 104.701250 BFGS: 182 12:51:05 -631.605508 105.833773 BFGS: 183 12:51:05 -632.206474 106.883625 BFGS: 184 12:51:05 -632.805425 107.886864 BFGS: 185 12:51:05 -633.402490 108.831662 BFGS: 186 12:51:05 -633.998268 109.731184 BFGS: 187 12:51:06 -634.593017 110.608035 BFGS: 188 12:51:06 -635.187547 111.440678 BFGS: 189 12:51:06 -635.782477 112.243717 BFGS: 190 12:51:06 -636.377008 113.010866 BFGS: 191 12:51:07 -636.972497 113.753331 BFGS: 192 12:51:07 -637.567585 114.459658 BFGS: 193 12:51:07 -638.164367 115.147931 BFGS: 194 12:51:07 -638.760966 115.801936 BFGS: 195 12:51:07 -639.359196 116.434458 BFGS: 196 12:51:08 -639.957978 117.038995 BFGS: 197 12:51:08 -640.559449 117.601208 BFGS: 198 12:51:08 -641.161414 118.167597 BFGS: 199 12:51:09 -641.766696 118.686085 BFGS: 200 12:51:09 -642.373736 119.206407 BFGS: 201 12:51:09 -642.984072 119.675535 BFGS: 202 12:51:09 -643.597072 120.151532 BFGS: 203 12:51:09 -644.213549 120.571920 BFGS: 204 12:51:09 -644.832861 120.998900 BFGS: 205 12:51:09 -645.455368 121.371100 BFGS: 206 12:51:10 -646.080559 121.747981 BFGS: 207 12:51:10 -646.708843 122.062994 BFGS: 208 12:51:10 -647.339613 122.376719 BFGS: 209 12:51:10 -647.973294 122.621481 BFGS: 210 12:51:10 -648.608943 122.867404 BFGS: 211 12:51:10 -649.247280 123.001815 BFGS: 212 12:51:10 -649.888204 123.159388 BFGS: 213 12:51:10 -650.532016 123.174821 BFGS: 214 12:51:10 -651.177872 123.232566 BFGS: 215 12:51:10 -651.826265 123.082135 BFGS: 216 12:51:10 -652.476310 123.031906 BFGS: 217 12:51:10 -653.129282 122.685007 BFGS: 218 12:51:10 -653.784225 122.529116 BFGS: 219 12:51:11 -654.441687 121.935866 BFGS: 220 12:51:11 -655.101348 121.651430 BFGS: 221 12:51:11 -655.763957 120.814608 BFGS: 222 12:51:11 -656.429971 120.353375 BFGS: 223 12:51:11 -657.098936 119.303981 BFGS: 224 12:51:11 -657.771353 118.554173 BFGS: 225 12:51:12 -658.447178 117.341149 BFGS: 226 12:51:12 -659.127975 116.268065 BFGS: 227 12:51:12 -659.813131 114.865610 BFGS: 228 12:51:12 -660.503531 113.468884 BFGS: 229 12:51:13 -661.199317 111.831652 BFGS: 230 12:51:13 -661.901453 110.122642 BFGS: 231 12:51:13 -662.610132 108.234447 BFGS: 232 12:51:13 -663.324777 106.247080 BFGS: 233 12:51:14 -664.043517 104.205373 BFGS: 234 12:51:14 -664.777630 101.961495 BFGS: 235 12:51:14 -665.536054 99.009186 BFGS: 236 12:51:15 -666.279477 94.658234 BFGS: 237 12:51:15 -667.106037 92.695209 BFGS: 238 12:51:15 -667.919282 91.273023 BFGS: 239 12:51:15 -668.977511 81.431965 BFGS: 240 12:51:15 -669.862593 78.918506 BFGS: 241 12:51:16 -670.763345 76.160580 BFGS: 242 12:51:16 -671.661310 73.606395 BFGS: 243 12:51:16 -672.575170 70.768962 BFGS: 244 12:51:16 -673.492160 67.990358 BFGS: 245 12:51:16 -674.426670 64.980984 BFGS: 246 12:51:16 -675.370848 61.915804 BFGS: 247 12:51:16 -676.340887 58.741784 BFGS: 248 12:51:16 -677.330084 55.345705 BFGS: 249 12:51:16 -678.353602 52.017698 BFGS: 250 12:51:17 -679.418291 48.219969 BFGS: 251 12:51:17 -680.521972 44.925833 BFGS: 252 12:51:17 -681.707989 44.291127 BFGS: 253 12:51:17 -682.940715 44.374710 BFGS: 254 12:51:17 -684.323449 43.197307 BFGS: 255 12:51:17 -685.777310 42.985032 BFGS: 256 12:51:17 -687.275155 41.504870 BFGS: 257 12:51:17 -688.761340 40.896679 BFGS: 258 12:51:17 -690.344660 39.478052 BFGS: 259 12:51:17 -691.931329 38.869965 BFGS: 260 12:51:17 -693.436433 39.390257 BFGS: 261 12:51:17 -694.969939 39.853063 BFGS: 262 12:51:17 -696.502520 40.257244 BFGS: 263 12:51:18 -698.065994 40.696659 BFGS: 264 12:51:18 -699.668950 41.043029 BFGS: 265 12:51:18 -701.308241 41.490105 BFGS: 266 12:51:18 -703.019542 41.857407 BFGS: 267 12:51:19 -704.796298 43.115065 BFGS: 268 12:51:19 -706.615897 44.328796 BFGS: 269 12:51:19 -708.418463 45.509238 BFGS: 270 12:51:19 -710.202399 46.433048 BFGS: 271 12:51:19 -711.983523 47.272089 BFGS: 272 12:51:19 -713.804853 47.815533 BFGS: 273 12:51:19 -715.691879 48.048331 BFGS: 274 12:51:20 -717.622683 47.622501 BFGS: 275 12:51:20 -719.693986 47.495665 BFGS: 276 12:51:20 -722.033787 47.524120 BFGS: 277 12:51:20 -724.784107 47.182483 BFGS: 278 12:51:20 -727.379082 46.479244 BFGS: 279 12:51:20 -729.761290 46.162203 BFGS: 280 12:51:20 -732.083437 45.865119 BFGS: 281 12:51:20 -734.347399 45.553937 BFGS: 282 12:51:21 -736.646232 45.149272 BFGS: 283 12:51:21 -738.923238 44.730569 BFGS: 284 12:51:21 -741.266978 44.249808 BFGS: 285 12:51:21 -743.592609 43.738259 BFGS: 286 12:51:21 -745.994827 43.214511 BFGS: 287 12:51:21 -748.369501 42.655845 BFGS: 288 12:51:21 -750.762100 42.097569 BFGS: 289 12:51:21 -753.236393 41.445933 BFGS: 290 12:51:22 -755.824420 40.735659 BFGS: 291 12:51:22 -758.590606 39.951891 BFGS: 292 12:51:22 -761.618497 39.101355 BFGS: 293 12:51:22 -765.019843 38.136141 BFGS: 294 12:51:22 -768.733275 37.082667 BFGS: 295 12:51:22 -772.396323 35.973784 BFGS: 296 12:51:22 -776.032354 34.856568 BFGS: 297 12:51:23 -779.643604 33.753450 BFGS: 298 12:51:23 -783.225767 32.664908 BFGS: 299 12:51:23 -786.754892 31.587855 BFGS: 300 12:51:23 -790.219685 30.622331 BFGS: 301 12:51:23 -793.584461 30.892922 BFGS: 302 12:51:23 -796.818176 31.157226 BFGS: 303 12:51:23 -799.914783 31.384955 BFGS: 304 12:51:24 -802.845055 31.582117 BFGS: 305 12:51:24 -805.593294 31.713354 BFGS: 306 12:51:24 -808.165463 31.781374 BFGS: 307 12:51:24 -810.545695 31.739271 BFGS: 308 12:51:24 -812.768240 31.595560 BFGS: 309 12:51:25 -814.817903 31.302388 BFGS: 310 12:51:25 -816.740087 30.884572 BFGS: 311 12:51:25 -818.525808 30.231155 BFGS: 312 12:51:25 -820.047495 29.606943 BFGS: 313 12:51:25 -821.673340 28.387299 BFGS: 314 12:51:25 -822.815956 27.828537 BFGS: 315 12:51:25 -824.473053 25.739984 BFGS: 316 12:51:25 -825.591040 25.030063 BFGS: 317 12:51:26 -827.397007 21.822146 BFGS: 318 12:51:26 -828.650241 21.024491 BFGS: 319 12:51:26 -830.319158 17.330166 BFGS: 320 12:51:26 -831.944342 16.243899 BFGS: 321 12:51:26 -833.349527 13.239963 BFGS: 322 12:51:26 -834.431749 11.826483 BFGS: 323 12:51:27 -835.312915 11.958663 BFGS: 324 12:51:27 -836.150253 11.973655 BFGS: 325 12:51:27 -836.968468 11.861516 BFGS: 326 12:51:27 -837.753882 11.610578 BFGS: 327 12:51:27 -838.513381 11.261557 BFGS: 328 12:51:27 -839.239162 10.818088 BFGS: 329 12:51:27 -839.939430 10.312418 BFGS: 330 12:51:27 -840.613383 9.739859 BFGS: 331 12:51:28 -841.270482 9.608546 BFGS: 332 12:51:28 -841.909603 10.239634 BFGS: 333 12:51:28 -842.539653 10.914404 BFGS: 334 12:51:28 -843.159596 11.616911 BFGS: 335 12:51:29 -843.775110 12.353734 BFGS: 336 12:51:29 -844.387758 13.114091 BFGS: 337 12:51:29 -845.002094 13.904162 BFGS: 338 12:51:29 -845.620622 14.714616 BFGS: 339 12:51:29 -846.246224 15.539830 BFGS: 340 12:51:30 -846.882469 16.385927 BFGS: 341 12:51:30 -847.530923 17.237662 BFGS: 342 12:51:30 -848.193545 18.102167 BFGS: 343 12:51:30 -848.869536 18.968035 BFGS: 344 12:51:30 -849.559384 19.841644 BFGS: 345 12:51:30 -850.259572 20.712392 BFGS: 346 12:51:31 -850.969656 21.580723 BFGS: 347 12:51:31 -851.686001 22.440361 BFGS: 348 12:51:31 -852.409611 23.290168 BFGS: 349 12:51:31 -853.137875 24.118866 BFGS: 350 12:51:31 -853.870497 24.923572 BFGS: 351 12:51:31 -854.607003 25.703729 BFGS: 352 12:51:32 -855.347108 26.449254 BFGS: 353 12:51:32 -856.089930 27.154376 BFGS: 354 12:51:32 -856.835145 27.808711 BFGS: 355 12:51:32 -857.580116 28.423561 BFGS: 356 12:51:32 -858.327111 28.978472 BFGS: 357 12:51:32 -859.074043 29.483334 BFGS: 358 12:51:32 -859.823414 29.919621 BFGS: 359 12:51:32 -860.576563 30.295009 BFGS: 360 12:51:32 -861.335879 30.595745 BFGS: 361 12:51:33 -862.108448 30.830286 BFGS: 362 12:51:33 -862.901854 30.970914 BFGS: 363 12:51:33 -863.730521 31.039139 BFGS: 364 12:51:33 -864.609023 31.019968 BFGS: 365 12:51:34 -865.528376 30.913620 BFGS: 366 12:51:34 -866.458181 30.876191 BFGS: 367 12:51:34 -867.368753 32.201686 BFGS: 368 12:51:34 -868.256862 33.298346 BFGS: 369 12:51:34 -869.137015 34.140137 BFGS: 370 12:51:34 -870.023106 34.735127 BFGS: 371 12:51:34 -870.919482 35.070251 BFGS: 372 12:51:34 -871.846473 35.128915 BFGS: 373 12:51:35 -872.798554 34.960579 BFGS: 374 12:51:35 -873.806165 34.492159 BFGS: 375 12:51:35 -874.852505 33.878356 BFGS: 376 12:51:35 -875.967945 32.981371 BFGS: 377 12:51:35 -877.119288 32.062442 BFGS: 378 12:51:35 -878.319898 30.801056 BFGS: 379 12:51:35 -879.504169 29.744819 BFGS: 380 12:51:35 -880.654315 28.185793 BFGS: 381 12:51:35 -881.655805 27.256057 BFGS: 382 12:51:35 -882.568350 25.757949 BFGS: 383 12:51:35 -883.414999 24.961802 BFGS: 384 12:51:35 -884.260559 23.663040 BFGS: 385 12:51:36 -885.103491 24.342285 BFGS: 386 12:51:36 -885.968512 26.567753 BFGS: 387 12:51:36 -886.830446 28.733987 BFGS: 388 12:51:36 -887.623326 30.472621 BFGS: 389 12:51:36 -888.345860 31.882749 BFGS: 390 12:51:37 -888.988237 32.551264 BFGS: 391 12:51:37 -889.639252 32.565670 BFGS: 392 12:51:37 -890.446526 31.797871 BFGS: 393 12:51:37 -891.346548 30.444190 BFGS: 394 12:51:37 -892.227975 28.386925 BFGS: 395 12:51:38 -893.019534 25.968251 BFGS: 396 12:51:38 -893.729746 23.306200 BFGS: 397 12:51:38 -894.422939 20.337879 BFGS: 398 12:51:38 -895.129163 17.310174 BFGS: 399 12:51:38 -895.861387 17.287114 BFGS: 400 12:51:38 -896.643694 16.981181 BFGS: 401 12:51:39 -897.474384 16.321414 BFGS: 402 12:51:39 -898.379423 17.015914 BFGS: 403 12:51:39 -899.293187 19.307905 BFGS: 404 12:51:39 -899.791745 20.048542 BFGS: 405 12:51:39 -900.235437 20.363866 BFGS: 406 12:51:39 -900.534560 20.097160 BFGS: 407 12:51:40 -900.801294 19.469169 BFGS: 408 12:51:40 -901.023600 18.630058 BFGS: 409 12:51:40 -901.267969 17.506740 BFGS: 410 12:51:40 -901.544562 16.548012 BFGS: 411 12:51:40 -901.813845 15.637016 BFGS: 412 12:51:40 -902.037447 15.476559 BFGS: 413 12:51:41 -902.239650 15.200174 BFGS: 414 12:51:41 -902.464691 15.182987 BFGS: 415 12:51:41 -902.679450 14.600123 BFGS: 416 12:51:41 -902.879063 13.937152 BFGS: 417 12:51:41 -903.061140 12.934860 BFGS: 418 12:51:41 -903.234427 12.151196 BFGS: 419 12:51:41 -903.449221 11.399128 BFGS: 420 12:51:41 -903.653612 11.096781 BFGS: 421 12:51:41 -903.815400 11.163674 BFGS: 422 12:51:41 -903.909149 11.367426 BFGS: 423 12:51:41 -903.997699 11.513053 BFGS: 424 12:51:41 -904.134811 11.580960 BFGS: 425 12:51:42 -904.312540 11.480431 BFGS: 426 12:51:42 -904.477747 11.355829 BFGS: 427 12:51:42 -904.618553 11.343169 BFGS: 428 12:51:42 -904.720401 11.415581 BFGS: 429 12:51:42 -904.772444 11.508269 BFGS: 430 12:51:42 -904.816374 11.618581 BFGS: 431 12:51:42 -904.861990 11.678937 BFGS: 432 12:51:43 -904.911281 11.604353 BFGS: 433 12:51:43 -904.964209 11.326183 BFGS: 434 12:51:43 -905.017813 10.853841 BFGS: 435 12:51:43 -905.065048 10.336430 BFGS: 436 12:51:43 -905.104093 9.950119 BFGS: 437 12:51:43 -905.132941 9.781325 BFGS: 438 12:51:43 -905.154803 9.822215 BFGS: 439 12:51:43 -905.173658 10.005477 BFGS: 440 12:51:43 -905.189046 10.220301 BFGS: 441 12:51:43 -905.200298 10.397342 BFGS: 442 12:51:43 -905.208722 10.500868 BFGS: 443 12:51:43 -905.216689 10.573837 BFGS: 444 12:51:44 -905.225610 10.645300 BFGS: 445 12:51:44 -905.235508 10.715463 BFGS: 446 12:51:44 -905.245266 10.754501 BFGS: 447 12:51:44 -905.254000 10.709115 BFGS: 448 12:51:44 -905.264256 10.545421 BFGS: 449 12:51:44 -905.277202 10.262992 BFGS: 450 12:51:44 -905.301195 9.674372 BFGS: 451 12:51:44 -905.334251 8.924051 BFGS: 452 12:51:44 -905.381743 8.011608 BFGS: 453 12:51:44 -905.435214 7.324364 BFGS: 454 12:51:44 -905.489725 7.078991 BFGS: 455 12:51:45 -905.536692 7.334636 BFGS: 456 12:51:45 -905.575428 7.854646 BFGS: 457 12:51:45 -905.609174 8.314425 BFGS: 458 12:51:45 -905.643531 8.532590 BFGS: 459 12:51:45 -905.682861 8.359780 BFGS: 460 12:51:45 -905.731009 7.774782 BFGS: 461 12:51:45 -905.779376 6.928097 BFGS: 462 12:51:45 -905.825501 6.946028 BFGS: 463 12:51:45 -905.867429 7.334355 BFGS: 464 12:51:45 -905.910632 7.251969 BFGS: 465 12:51:45 -905.967802 6.757567 BFGS: 466 12:51:45 -906.058241 5.827206 BFGS: 467 12:51:45 -906.195572 4.443294 BFGS: 468 12:51:45 -906.344531 3.304663 BFGS: 469 12:51:46 -906.446330 3.536258 BFGS: 470 12:51:46 -906.502373 3.369781 BFGS: 471 12:51:46 -906.541307 3.160203 BFGS: 472 12:51:46 -906.578270 3.429464 BFGS: 473 12:51:46 -906.610776 3.331942 BFGS: 474 12:51:46 -906.635373 2.965670 BFGS: 475 12:51:46 -906.662721 2.646094 BFGS: 476 12:51:46 -906.710593 2.868594 BFGS: 477 12:51:46 -906.794178 2.904378 BFGS: 478 12:51:46 -906.914592 2.500736 BFGS: 479 12:51:46 -907.037697 2.245206 BFGS: 480 12:51:47 -907.128937 2.102709 BFGS: 481 12:51:47 -907.185437 1.729487 BFGS: 482 12:51:47 -907.216653 1.795508 BFGS: 483 12:51:47 -907.234266 1.499069 BFGS: 484 12:51:47 -907.238415 1.205106 BFGS: 485 12:51:47 -907.239241 1.141027 BFGS: 486 12:51:47 -907.239624 1.147681 BFGS: 487 12:51:47 -907.239805 1.147567 BFGS: 488 12:51:47 -907.239891 1.137300 BFGS: 489 12:51:48 -907.239936 1.124710 BFGS: 490 12:51:48 -907.239956 1.124309 BFGS: 491 12:51:48 -907.239966 1.127684 BFGS: 492 12:51:48 -907.239968 1.127637 BFGS: 493 12:51:48 -907.239973 1.127038 BFGS: 494 12:51:48 -907.239976 1.127053 BFGS: 495 12:51:48 -907.239988 1.127798 BFGS: 496 12:51:48 -907.240011 1.129803 BFGS: 497 12:51:49 -907.240074 1.134477 BFGS: 498 12:51:49 -907.240230 1.142897 BFGS: 499 12:51:49 -907.240637 1.156682 BFGS: 500 12:51:49 -907.241680 1.175498 BFGS: 501 12:51:49 -907.244323 1.192229 BFGS: 502 12:51:49 -907.250684 1.178874 BFGS: 503 12:51:49 -907.264227 1.100207 BFGS: 504 12:51:49 -907.285919 0.845864 BFGS: 505 12:51:49 -907.305616 0.532086 BFGS: 506 12:51:49 -907.313170 0.204279 BFGS: 507 12:51:49 -907.314143 0.101065 BFGS: 508 12:51:50 -907.314182 0.085688 BFGS: 509 12:51:50 -907.314184 0.084786 BFGS: 510 12:51:50 -907.314187 0.084039 BFGS: 511 12:51:50 -907.314188 0.083998 BFGS: 512 12:51:50 -907.314196 0.084059 BFGS: 513 12:51:50 -907.314210 0.083978 BFGS: 514 12:51:50 -907.314249 0.088343 BFGS: 515 12:51:50 -907.314337 0.107318 BFGS: 516 12:51:50 -907.314519 0.123583 BFGS: 517 12:51:50 -907.314784 0.112407 BFGS: 518 12:51:50 -907.314996 0.063170 BFGS: 519 12:51:51 -907.315063 0.015480 BFGS: 520 12:51:51 -907.315070 0.001338 BFGS: 521 12:51:51 -907.315070 0.000200 BFGS: 522 12:51:51 -907.315070 0.000077 BFGS: 523 12:51:51 -907.315070 0.000035 BFGS: 524 12:51:51 -907.315070 0.000010 BFGS: 525 12:51:51 -907.315070 0.000003 BFGS: 526 12:51:51 -907.315070 0.000001 BFGS: 527 12:51:51 -907.315070 0.000000 BFGS: 528 12:51:51 -907.315070 0.000000 BFGS: 529 12:51:51 -907.315070 0.000000 BFGS: 530 12:51:52 -907.315070 0.000000 BFGS: 531 12:51:52 -907.315070 0.000000 Minimization converged after 531 steps. Maximum force component: 8.484301214058477e-09 eV/Angstrom Maximum stress component: 6.159540546421047e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 4.85708700e-02] [0.00000000e+00 0.00000000e+00 1.59126502e-01] [0.00000000e+00 0.00000000e+00 2.73813197e-01] [0.00000000e+00 0.00000000e+00 5.31103946e-01] [0.00000000e+00 0.00000000e+00 6.42375720e-01] [0.00000000e+00 3.49697637e-29 9.37735684e-01] [0.00000000e+00 8.49265690e-29 8.25449808e-01] [3.33333333e-01 6.66666667e-01 6.79141059e-01] [3.33333333e-01 6.66666667e-01 9.75325518e-01] [3.33333333e-01 6.66666667e-01 8.16750810e-01] [3.33333333e-01 6.66666667e-01 5.64017494e-01] [3.33333333e-01 6.66666667e-01 3.86728177e-01] [3.33333333e-01 6.66666667e-01 2.36919617e-01] [6.66666667e-01 3.33333333e-01 9.00593983e-01] [6.66666667e-01 3.33333333e-01 7.14524056e-01] [6.66666667e-01 3.33333333e-01 5.46774770e-01] [6.66666667e-01 3.33333333e-01 4.18854220e-01] [6.66666667e-01 3.33333333e-01 3.09267947e-01] [6.66666667e-01 3.33333333e-01 1.70967246e-02] [0.00000000e+00 0.00000000e+00 2.16092321e-01] [0.00000000e+00 0.00000000e+00 8.80554440e-01] [0.00000000e+00 0.00000000e+00 4.05703810e-01] [0.00000000e+00 0.00000000e+00 7.72561859e-01] [0.00000000e+00 1.87338020e-30 1.04174493e-01] [0.00000000e+00 0.00000000e+00 9.94829168e-01] [0.00000000e+00 0.00000000e+00 5.84285278e-01] [3.33333333e-01 6.66666667e-01 6.21390152e-01] [3.33333333e-01 6.66666667e-01 9.18796397e-01] [3.33333333e-01 6.66666667e-01 5.11038591e-01] [3.33333333e-01 6.66666667e-01 7.33961962e-01] [3.33333333e-01 6.66666667e-01 2.94497721e-01] [3.33333333e-01 6.66666667e-01 1.77971660e-01] [6.66666667e-01 3.33333333e-01 2.54305179e-01] [6.66666667e-01 3.33333333e-01 3.63120710e-01] [6.66666667e-01 3.33333333e-01 4.72935187e-01] [6.66666667e-01 3.33333333e-01 9.56950670e-01] [6.66666667e-01 3.33333333e-01 6.60504198e-01] [6.66666667e-01 3.33333333e-01 8.42256087e-01]] cellpar = Cell([[2.9173942779766335, 1.5238608197139798e-17, -3.549246570112332e-15], [-1.4586971389883168, 2.526537557583128, -5.315754680165209e-15], [-3.8844000648239754e-14, -1.197554469578711e-13, 32.844036375078915]]) forces = [[ 7.62160306e-25 2.34972831e-24 -6.44434672e-10] [-1.86932855e-24 -5.76349848e-24 1.58066932e-09] [ 2.51139682e-25 7.74259715e-25 -2.12347871e-10] [ 4.34732503e-24 1.34027919e-23 -3.67583935e-09] [-2.22059659e-25 -6.84994227e-25 1.87842665e-10] [-6.44528017e-24 -1.98706980e-23 5.44972229e-09] [ 4.10057957e-24 1.26420227e-23 -3.46719139e-09] [ 2.13939502e-24 6.59494588e-24 -1.80877141e-09] [-2.19217126e-25 -6.75842973e-25 1.85356172e-10] [ 8.10384101e-25 2.49838260e-24 -6.85204481e-10] [-1.00341254e-23 -3.09354205e-23 8.48430121e-09] [-3.41116894e-24 -1.05158050e-23 2.88410320e-09] [ 4.88964867e-26 1.50595739e-25 -4.13022711e-11] [-1.98576558e-24 -6.12208426e-24 1.67903810e-09] [ 1.95621373e-26 6.03097637e-26 -1.65405092e-11] [ 6.89714580e-25 2.12637927e-24 -5.83179136e-10] [ 1.06237957e-24 3.27529962e-24 -8.98281144e-10] [ 6.30224594e-24 1.94305013e-23 -5.32894763e-09] [ 1.07322073e-25 3.30872275e-25 -9.07447745e-11] [ 3.82238082e-24 1.17851159e-23 -3.23213013e-09] [-2.61410624e-24 -8.05924869e-24 2.21032332e-09] [ 3.57269649e-24 1.10137919e-23 -3.02068071e-09] [-4.54495183e-25 -1.40120155e-24 3.84292454e-10] [ 1.45072260e-24 4.47255509e-24 -1.22663950e-09] [-8.89286205e-25 -2.74165547e-24 7.51924312e-10] [-4.99182605e-24 -1.53895703e-23 4.22073167e-09] [-1.17045251e-24 -3.60771125e-24 9.89494747e-10] [-5.02654163e-26 -1.54967493e-25 4.25012649e-11] [ 4.10733764e-24 1.26630091e-23 -3.47294710e-09] [ 1.02068796e-24 3.14661367e-24 -8.62987835e-10] [-9.34586318e-25 -2.88209055e-24 7.90393282e-10] [-2.17854890e-24 -6.71643223e-24 1.84204351e-09] [-6.87276464e-25 -2.11847483e-24 5.81034593e-10] [-7.54840845e-24 -2.32712375e-23 6.38237495e-09] [ 3.93821488e-24 1.21410672e-23 -3.32982302e-09] [ 5.09733965e-24 1.57146307e-23 -4.30990580e-09] [ 1.38937922e-24 4.28351010e-24 -1.17479217e-09] [ 6.66471949e-25 2.05471314e-24 -5.63524039e-10]] stress = [-6.15954055e-11 -6.15954055e-11 -2.93010379e-11 -3.20067279e-25 -8.55456142e-26 -1.90329341e-26] energy per atom = -23.876712372342173 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0