element(s): ['C', 'Si'] AFLOW prototype label: AB_hP42_156_7a7b7c_7a7b7c 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', 'z39', 'z40', 'z41', 'z42'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0948', '17.16993', '0.035795695', '0.75001146', '0.17865604', '0.89293731', '0.32151123', '0.60722224', '0.46436731', '0', '0.71427542', '0.57142009', '0.85713501', '0.14284678', '0.42856204', '0.28570317', '0.7023923', '0.94047795', '0.84518945', '0.51190629', '0.41662026', '0.22619687', '0.13090658', '0.66665864', '0.80948712', '0.476198', '0.095200242', '0.9047721', '0.19048242', '0.38091508', '0.083336502', '0.98804706', '0.79762317', '0.6547704', '0.55947403', '0.36905128', '0.27376468', '0.33333903', '0.2380573', '0.047625475', '0.52377299', '0.61905942', '0.76189207', '0.95234763'] 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', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.0357957 ] [0. 0. 0.75001146] [0. 0. 0.17865604] [0. 0. 0.89293731] [0. 0. 0.32151123] [0. 0. 0.60722224] [0. 0. 0.46436731] [0.33333333 0.66666667 0.7023923 ] [0.33333333 0.66666667 0.94047795] [0.33333333 0.66666667 0.84518945] [0.33333333 0.66666667 0.51190629] [0.33333333 0.66666667 0.41662026] [0.33333333 0.66666667 0.22619687] [0.33333333 0.66666667 0.13090658] [0.66666667 0.33333333 0.0833365 ] [0.66666667 0.33333333 0.98804706] [0.66666667 0.33333333 0.79762317] [0.66666667 0.33333333 0.6547704 ] [0.66666667 0.33333333 0.55947403] [0.66666667 0.33333333 0.36905128] [0.66666667 0.33333333 0.27376468] [0. 0. 0. ] [0. 0. 0.71427542] [0. 0. 0.57142009] [0. 0. 0.85713501] [0. 0. 0.14284678] [0. 0. 0.42856204] [0. 0. 0.28570317] [0.33333333 0.66666667 0.66665864] [0.33333333 0.66666667 0.80948712] [0.33333333 0.66666667 0.476198 ] [0.33333333 0.66666667 0.09520024] [0.33333333 0.66666667 0.9047721 ] [0.33333333 0.66666667 0.19048242] [0.33333333 0.66666667 0.38091508] [0.66666667 0.33333333 0.33333903] [0.66666667 0.33333333 0.2380573 ] [0.66666667 0.33333333 0.04762548] [0.66666667 0.33333333 0.52377299] [0.66666667 0.33333333 0.61905942] [0.66666667 0.33333333 0.76189207] [0.66666667 0.33333333 0.95234763]] spacegroup = 156 cell = [[3.0948, 0, 0], [-1.5474, 2.6801754196321, 0], [0, 0, 53.1375]] ========================================= Step Time Energy fmax BFGS: 0 15:37:01 -565.600778 12.0886 BFGS: 1 15:37:02 -567.349758 11.8592 BFGS: 2 15:37:02 -569.097907 11.7794 BFGS: 3 15:37:02 -570.812980 11.6158 BFGS: 4 15:37:02 -572.515189 11.4983 BFGS: 5 15:37:02 -574.187806 11.3328 BFGS: 6 15:37:02 -575.844491 11.2013 BFGS: 7 15:37:02 -577.471653 11.0295 BFGS: 8 15:37:02 -579.080496 10.8994 BFGS: 9 15:37:02 -580.656155 10.7350 BFGS: 10 15:37:02 -582.207713 10.5691 BFGS: 11 15:37:02 -583.731785 10.3918 BFGS: 12 15:37:03 -585.228273 10.2068 BFGS: 13 15:37:03 -586.698251 10.0257 BFGS: 14 15:37:03 -588.136973 9.8258 BFGS: 15 15:37:03 -589.546882 9.6314 BFGS: 16 15:37:03 -590.925282 9.4254 BFGS: 17 15:37:03 -592.271936 9.2093 BFGS: 18 15:37:03 -593.586994 8.9985 BFGS: 19 15:37:03 -594.866508 8.7677 BFGS: 20 15:37:03 -596.111915 8.5383 BFGS: 21 15:37:03 -597.322976 8.3082 BFGS: 22 15:37:03 -598.495549 8.0519 BFGS: 23 15:37:03 -599.631919 7.8109 BFGS: 24 15:37:03 -600.729274 7.5521 BFGS: 25 15:37:03 -601.786232 7.2795 BFGS: 26 15:37:03 -602.803237 7.0122 BFGS: 27 15:37:03 -603.779767 6.7439 BFGS: 28 15:37:03 -604.710430 6.4305 BFGS: 29 15:37:03 -605.599915 6.1678 BFGS: 30 15:37:03 -606.448996 5.8962 BFGS: 31 15:37:04 -607.257836 5.5700 BFGS: 32 15:37:04 -608.020503 5.2778 BFGS: 33 15:37:04 -608.735672 4.9630 BFGS: 34 15:37:04 -609.398654 4.5777 BFGS: 35 15:37:04 -610.015078 4.2873 BFGS: 36 15:37:04 -610.578608 3.9500 BFGS: 37 15:37:04 -611.088227 3.5373 BFGS: 38 15:37:04 -611.548297 3.2167 BFGS: 39 15:37:04 -611.949441 2.8757 BFGS: 40 15:37:04 -612.302655 2.4470 BFGS: 41 15:37:04 -612.594830 2.0738 BFGS: 42 15:37:04 -612.825317 1.7175 BFGS: 43 15:37:04 -613.012409 1.3109 BFGS: 44 15:37:04 -613.131495 0.8683 BFGS: 45 15:37:04 -613.190418 1.2381 BFGS: 46 15:37:04 -613.206036 1.0963 BFGS: 47 15:37:04 -613.195010 1.8005 BFGS: 48 15:37:05 -613.214330 0.9035 BFGS: 49 15:37:05 -613.212814 0.9095 BFGS: 50 15:37:05 -613.213841 1.1215 BFGS: 51 15:37:05 -613.215344 0.9716 BFGS: 52 15:37:05 -613.224572 0.7364 BFGS: 53 15:37:05 -613.214466 1.1339 BFGS: 54 15:37:05 -613.228849 0.4564 BFGS: 55 15:37:05 -613.229229 0.7586 BFGS: 56 15:37:05 -613.234211 0.3950 BFGS: 57 15:37:05 -613.234909 1.1223 BFGS: 58 15:37:05 -613.255765 0.7946 BFGS: 59 15:37:05 -613.288826 0.6529 BFGS: 60 15:37:05 -613.322423 0.9403 BFGS: 61 15:37:05 -613.311112 2.7280 BFGS: 62 15:37:05 -613.397612 1.9050 BFGS: 63 15:37:06 -613.476641 1.7147 BFGS: 64 15:37:06 -613.554950 1.8151 BFGS: 65 15:37:06 -613.635318 1.9161 BFGS: 66 15:37:06 -613.718220 1.9760 BFGS: 67 15:37:06 -613.804840 2.0030 BFGS: 68 15:37:06 -613.908684 2.0622 BFGS: 69 15:37:06 -614.020411 1.9389 BFGS: 70 15:37:06 -614.139594 2.2412 BFGS: 71 15:37:06 -614.260110 2.4627 BFGS: 72 15:37:06 -614.394316 2.4993 BFGS: 73 15:37:07 -614.539934 2.4094 BFGS: 74 15:37:07 -614.693704 2.3470 BFGS: 75 15:37:07 -614.846425 2.4012 BFGS: 76 15:37:07 -615.008957 2.5187 BFGS: 77 15:37:07 -615.189048 2.6296 BFGS: 78 15:37:07 -615.374433 2.7392 BFGS: 79 15:37:07 -615.567446 2.8507 BFGS: 80 15:37:07 -615.767592 2.9630 BFGS: 81 15:37:07 -615.975118 3.0788 BFGS: 82 15:37:07 -616.190063 3.2044 BFGS: 83 15:37:08 -616.411909 3.3233 BFGS: 84 15:37:08 -616.641875 3.4391 BFGS: 85 15:37:08 -616.879917 3.5573 BFGS: 86 15:37:08 -617.125712 3.6772 BFGS: 87 15:37:08 -617.379330 3.8027 BFGS: 88 15:37:08 -617.640404 3.9256 BFGS: 89 15:37:08 -617.909719 4.0495 BFGS: 90 15:37:08 -618.187575 4.1751 BFGS: 91 15:37:08 -618.481135 4.3167 BFGS: 92 15:37:08 -618.775364 4.4427 BFGS: 93 15:37:09 -619.078883 4.5740 BFGS: 94 15:37:09 -619.390616 4.7061 BFGS: 95 15:37:09 -619.711054 4.8485 BFGS: 96 15:37:09 -620.040154 4.9955 BFGS: 97 15:37:09 -620.378283 5.1319 BFGS: 98 15:37:09 -620.727193 5.2772 BFGS: 99 15:37:09 -621.084901 5.4199 BFGS: 100 15:37:09 -621.452815 5.5659 BFGS: 101 15:37:10 -621.830608 5.7146 BFGS: 102 15:37:10 -622.218691 5.8662 BFGS: 103 15:37:10 -622.617537 6.0200 BFGS: 104 15:37:10 -623.029394 6.1804 BFGS: 105 15:37:10 -623.451957 6.3424 BFGS: 106 15:37:10 -623.888047 6.5106 BFGS: 107 15:37:10 -624.336905 6.6829 BFGS: 108 15:37:11 -624.800071 6.8606 BFGS: 109 15:37:11 -625.279243 7.0449 BFGS: 110 15:37:11 -625.776470 7.2412 BFGS: 111 15:37:11 -626.293807 7.4425 BFGS: 112 15:37:11 -626.834803 7.6583 BFGS: 113 15:37:12 -627.403660 7.8837 BFGS: 114 15:37:12 -628.005674 8.1223 BFGS: 115 15:37:12 -628.650000 8.3852 BFGS: 116 15:37:12 -629.349529 8.6683 BFGS: 117 15:37:13 -630.122960 8.9862 BFGS: 118 15:37:13 -631.003886 9.3464 BFGS: 119 15:37:13 -632.031801 9.7552 BFGS: 120 15:37:13 -633.253544 10.2210 BFGS: 121 15:37:14 -634.707291 10.7424 BFGS: 122 15:37:14 -636.432696 11.2942 BFGS: 123 15:37:14 -638.479573 11.8529 BFGS: 124 15:37:14 -640.898641 12.4059 BFGS: 125 15:37:14 -643.482065 12.8992 BFGS: 126 15:37:15 -645.734998 13.3698 BFGS: 127 15:37:15 -648.249533 13.7491 BFGS: 128 15:37:15 -650.326877 14.0309 BFGS: 129 15:37:15 -652.160540 14.2592 BFGS: 130 15:37:16 -653.858532 14.4574 BFGS: 131 15:37:16 -655.466506 14.6217 BFGS: 132 15:37:16 -657.015017 14.7642 BFGS: 133 15:37:16 -658.517533 14.8798 BFGS: 134 15:37:17 -659.978293 14.9817 BFGS: 135 15:37:17 -661.394890 15.0598 BFGS: 136 15:37:17 -662.765582 15.1286 BFGS: 137 15:37:17 -664.087660 16.2518 BFGS: 138 15:37:17 -665.368189 18.0733 BFGS: 139 15:37:18 -666.617116 19.7910 BFGS: 140 15:37:18 -667.841277 21.4402 BFGS: 141 15:37:18 -669.048629 23.0392 BFGS: 142 15:37:18 -670.240779 24.6026 BFGS: 143 15:37:18 -671.419642 26.1188 BFGS: 144 15:37:19 -672.584565 27.6043 BFGS: 145 15:37:19 -673.737982 29.0446 BFGS: 146 15:37:19 -674.879155 30.4466 BFGS: 147 15:37:19 -676.011207 31.8128 BFGS: 148 15:37:19 -677.133998 33.1339 BFGS: 149 15:37:20 -678.248597 34.4222 BFGS: 150 15:37:20 -679.354332 35.6537 BFGS: 151 15:37:20 -680.451641 36.8551 BFGS: 152 15:37:20 -681.541236 37.9850 BFGS: 153 15:37:21 -682.621523 39.0978 BFGS: 154 15:37:21 -683.694830 40.1180 BFGS: 155 15:37:21 -684.759830 41.1098 BFGS: 156 15:37:21 -685.813756 42.0416 BFGS: 157 15:37:22 -686.856435 42.9455 BFGS: 158 15:37:22 -687.888091 43.7513 BFGS: 159 15:37:22 -688.905392 44.5870 BFGS: 160 15:37:22 -689.911726 45.2341 BFGS: 161 15:37:22 -690.899487 46.0350 BFGS: 162 15:37:23 -691.878103 46.5126 BFGS: 163 15:37:23 -692.835184 47.2561 BFGS: 164 15:37:23 -693.784042 47.6535 BFGS: 165 15:37:23 -694.715883 48.2368 BFGS: 166 15:37:24 -695.638354 48.6455 BFGS: 167 15:37:24 -696.551978 49.0966 BFGS: 168 15:37:24 -697.459275 49.4906 BFGS: 169 15:37:24 -698.362190 49.8867 BFGS: 170 15:37:24 -699.262010 50.2756 BFGS: 171 15:37:25 -700.158489 50.6429 BFGS: 172 15:37:25 -701.049761 51.0135 BFGS: 173 15:37:25 -701.936006 51.3634 BFGS: 174 15:37:25 -702.817258 51.6970 BFGS: 175 15:37:26 -703.690294 52.0358 BFGS: 176 15:37:26 -704.555535 52.3441 BFGS: 177 15:37:26 -705.411124 52.6606 BFGS: 178 15:37:26 -706.257908 52.9367 BFGS: 179 15:37:26 -707.095228 53.2081 BFGS: 180 15:37:27 -707.924902 53.4605 BFGS: 181 15:37:27 -708.747567 53.6919 BFGS: 182 15:37:27 -709.565621 53.9104 BFGS: 183 15:37:27 -710.381662 54.1234 BFGS: 184 15:37:28 -711.197768 54.3387 BFGS: 185 15:37:28 -712.015089 54.5501 BFGS: 186 15:37:28 -712.831663 54.7339 BFGS: 187 15:37:28 -713.647248 54.9228 BFGS: 188 15:37:28 -714.463405 55.0940 BFGS: 189 15:37:29 -715.279243 55.2635 BFGS: 190 15:37:29 -716.095151 55.4330 BFGS: 191 15:37:29 -716.912108 55.5937 BFGS: 192 15:37:29 -717.729801 55.7578 BFGS: 193 15:37:30 -718.552759 55.9069 BFGS: 194 15:37:30 -719.375545 56.0607 BFGS: 195 15:37:30 -720.202263 56.2238 BFGS: 196 15:37:30 -721.029490 56.3612 BFGS: 197 15:37:30 -721.854229 56.4662 BFGS: 198 15:37:31 -722.677113 56.6038 BFGS: 199 15:37:31 -723.497266 56.7947 BFGS: 200 15:37:31 -724.317577 56.9560 BFGS: 201 15:37:31 -725.135594 57.1723 BFGS: 202 15:37:32 -725.953805 57.3582 BFGS: 203 15:37:32 -726.771229 57.5595 BFGS: 204 15:37:32 -727.589148 57.7375 BFGS: 205 15:37:32 -728.408134 57.9323 BFGS: 206 15:37:33 -729.209430 58.1697 BFGS: 207 15:37:33 -730.010694 58.3985 BFGS: 208 15:37:33 -730.812520 58.6269 BFGS: 209 15:37:33 -731.615934 58.8716 BFGS: 210 15:37:34 -732.421446 59.1101 BFGS: 211 15:37:34 -733.229786 59.3628 BFGS: 212 15:37:34 -734.042018 59.6132 BFGS: 213 15:37:34 -734.859939 59.8696 BFGS: 214 15:37:35 -735.687165 60.1248 BFGS: 215 15:37:35 -736.524394 60.3804 BFGS: 216 15:37:35 -737.376908 60.6080 BFGS: 217 15:37:35 -738.248798 60.8255 BFGS: 218 15:37:35 -739.144268 60.9769 BFGS: 219 15:37:36 -740.063728 61.1056 BFGS: 220 15:37:36 -741.008047 61.1546 BFGS: 221 15:37:36 -741.974333 61.1921 BFGS: 222 15:37:36 -742.966230 61.1694 BFGS: 223 15:37:37 -743.977056 61.1306 BFGS: 224 15:37:37 -744.993043 60.9779 BFGS: 225 15:37:37 -745.988812 60.7139 BFGS: 226 15:37:37 -746.891519 60.1437 BFGS: 227 15:37:38 -747.790191 59.5855 BFGS: 228 15:37:38 -748.623388 59.8902 BFGS: 229 15:37:38 -749.462743 59.8365 BFGS: 230 15:37:38 -750.308634 60.0583 BFGS: 231 15:37:38 -751.168311 60.2394 BFGS: 232 15:37:39 -752.038173 60.4596 BFGS: 233 15:37:39 -752.913120 60.6756 BFGS: 234 15:37:39 -753.789607 60.8936 BFGS: 235 15:37:39 -754.666287 61.1075 BFGS: 236 15:37:40 -755.543534 61.3181 BFGS: 237 15:37:40 -756.420598 61.5221 BFGS: 238 15:37:40 -757.291648 61.7310 BFGS: 239 15:37:40 -758.163759 61.9564 BFGS: 240 15:37:41 -759.035907 62.1543 BFGS: 241 15:37:41 -759.905717 62.3487 BFGS: 242 15:37:41 -760.772513 62.5307 BFGS: 243 15:37:41 -761.636140 62.7018 BFGS: 244 15:37:42 -762.495022 62.8581 BFGS: 245 15:37:42 -763.351650 62.9956 BFGS: 246 15:37:42 -764.202916 63.1371 BFGS: 247 15:37:42 -765.050166 63.2311 BFGS: 248 15:37:43 -765.893116 63.3547 BFGS: 249 15:37:43 -766.731551 63.4282 BFGS: 250 15:37:43 -767.566056 63.5414 BFGS: 251 15:37:43 -768.401765 63.5989 BFGS: 252 15:37:43 -769.236109 63.6786 BFGS: 253 15:37:44 -770.070653 63.7298 BFGS: 254 15:37:44 -770.904729 63.7782 BFGS: 255 15:37:44 -771.738987 63.8336 BFGS: 256 15:37:44 -772.575654 63.8769 BFGS: 257 15:37:44 -773.414505 63.9174 BFGS: 258 15:37:44 -774.256303 63.9483 BFGS: 259 15:37:44 -775.100431 63.9857 BFGS: 260 15:37:45 -775.948417 64.0081 BFGS: 261 15:37:45 -776.798737 64.0379 BFGS: 262 15:37:45 -777.653836 64.0593 BFGS: 263 15:37:45 -778.512315 64.0883 BFGS: 264 15:37:46 -779.375929 64.1035 BFGS: 265 15:37:46 -780.242638 64.1250 BFGS: 266 15:37:46 -781.114350 64.1381 BFGS: 267 15:37:46 -781.986218 64.1632 BFGS: 268 15:37:46 -782.862926 64.1482 BFGS: 269 15:37:47 -783.740952 64.1883 BFGS: 270 15:37:47 -784.622917 64.1595 BFGS: 271 15:37:47 -785.503285 64.1768 BFGS: 272 15:37:47 -786.389029 64.0882 BFGS: 273 15:37:47 -787.273120 64.0833 BFGS: 274 15:37:48 -788.161023 63.9484 BFGS: 275 15:37:48 -789.045471 63.9077 BFGS: 276 15:37:48 -789.937084 63.6882 BFGS: 277 15:37:48 -790.823249 63.6297 BFGS: 278 15:37:48 -791.718358 63.3276 BFGS: 279 15:37:48 -792.610348 63.2157 BFGS: 280 15:37:49 -793.510370 63.0148 BFGS: 281 15:37:49 -794.410784 63.2795 BFGS: 282 15:37:49 -795.320644 63.5278 BFGS: 283 15:37:49 -796.234287 63.7705 BFGS: 284 15:37:49 -797.157382 63.9955 BFGS: 285 15:37:49 -798.085525 64.2134 BFGS: 286 15:37:49 -799.023524 64.4143 BFGS: 287 15:37:50 -799.966178 64.6066 BFGS: 288 15:37:50 -800.918214 64.7813 BFGS: 289 15:37:50 -801.880854 64.9653 BFGS: 290 15:37:50 -802.849879 65.1333 BFGS: 291 15:37:51 -803.828641 65.3118 BFGS: 292 15:37:51 -804.812922 65.4805 BFGS: 293 15:37:51 -805.810297 65.6724 BFGS: 294 15:37:51 -806.811139 65.8627 BFGS: 295 15:37:51 -807.826741 66.1005 BFGS: 296 15:37:52 -808.846081 66.6945 BFGS: 297 15:37:52 -809.886937 67.3682 BFGS: 298 15:37:52 -810.931662 67.9817 BFGS: 299 15:37:52 -811.993474 68.5239 BFGS: 300 15:37:53 -813.057742 69.2369 BFGS: 301 15:37:53 -814.132205 69.6266 BFGS: 302 15:37:53 -815.209964 70.4774 BFGS: 303 15:37:53 -816.288666 70.7437 BFGS: 304 15:37:53 -817.369261 71.6490 BFGS: 305 15:37:54 -818.447423 71.9293 BFGS: 306 15:37:54 -819.526851 72.7644 BFGS: 307 15:37:54 -820.602139 73.0859 BFGS: 308 15:37:54 -821.679257 73.8901 BFGS: 309 15:37:54 -822.755968 74.1706 BFGS: 310 15:37:54 -823.830583 75.0080 BFGS: 311 15:37:55 -824.911929 75.1866 BFGS: 312 15:37:55 -825.985287 76.0331 BFGS: 313 15:37:55 -827.071317 76.1845 BFGS: 314 15:37:55 -828.151444 76.9335 BFGS: 315 15:37:56 -829.247668 77.0880 BFGS: 316 15:37:56 -830.342970 77.7672 BFGS: 317 15:37:56 -831.457202 77.8344 BFGS: 318 15:37:56 -832.576848 78.4991 BFGS: 319 15:37:56 -833.715680 78.4182 BFGS: 320 15:37:57 -834.869902 79.0713 BFGS: 321 15:37:57 -836.043415 78.8726 BFGS: 322 15:37:57 -837.249367 79.3930 BFGS: 323 15:37:57 -838.472060 79.1926 BFGS: 324 15:37:57 -839.748366 79.5142 BFGS: 325 15:37:58 -841.041419 79.3603 BFGS: 326 15:37:58 -842.409891 79.5036 BFGS: 327 15:37:58 -843.800141 79.4345 BFGS: 328 15:37:58 -845.289945 79.4236 BFGS: 329 15:37:59 -846.808698 79.5162 BFGS: 330 15:37:59 -848.456972 79.3757 BFGS: 331 15:37:59 -850.152621 79.6487 BFGS: 332 15:37:59 -852.016229 79.4363 BFGS: 333 15:37:59 -853.971753 79.8447 BFGS: 334 15:38:00 -855.912772 79.5775 BFGS: 335 15:38:00 -857.838511 79.9162 BFGS: 336 15:38:00 -859.753378 79.5675 BFGS: 337 15:38:00 -861.650505 79.7716 BFGS: 338 15:38:00 -863.526457 79.3223 BFGS: 339 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971 15:39:03 -1084.320187 5.7906 BFGS: 972 15:39:03 -1084.331648 5.7696 BFGS: 973 15:39:03 -1084.343118 5.7475 BFGS: 974 15:39:03 -1084.354594 5.7255 BFGS: 975 15:39:03 -1084.366078 5.7033 BFGS: 976 15:39:03 -1084.377570 5.6810 BFGS: 977 15:39:03 -1084.389068 5.6585 BFGS: 978 15:39:03 -1084.400574 5.6360 BFGS: 979 15:39:03 -1084.412087 5.6134 BFGS: 980 15:39:03 -1084.423608 5.5907 BFGS: 981 15:39:03 -1084.435135 5.5680 BFGS: 982 15:39:03 -1084.446669 5.5451 BFGS: 983 15:39:03 -1084.458210 5.5222 BFGS: 984 15:39:03 -1084.469758 5.4992 BFGS: 985 15:39:03 -1084.481312 5.4761 BFGS: 986 15:39:04 -1084.492873 5.4529 BFGS: 987 15:39:04 -1084.504440 5.4296 BFGS: 988 15:39:04 -1084.516013 5.4063 BFGS: 989 15:39:04 -1084.527592 5.3829 BFGS: 990 15:39:04 -1084.539178 5.3593 BFGS: 991 15:39:04 -1084.550769 5.3358 BFGS: 992 15:39:04 -1084.562365 5.3121 BFGS: 993 15:39:04 -1084.573967 5.2883 BFGS: 994 15:39:04 -1084.585575 5.2645 BFGS: 995 15:39:04 -1084.597187 5.2406 BFGS: 996 15:39:04 -1084.608805 5.2165 BFGS: 997 15:39:04 -1084.620427 5.1924 BFGS: 998 15:39:04 -1084.632054 5.1683 BFGS: 999 15:39:04 -1084.643685 5.1440 BFGS: 1000 15:39:04 -1084.655320 5.1197 BFGS: 1001 15:39:04 -1084.666959 5.0952 BFGS: 1002 15:39:04 -1084.678602 5.0707 BFGS: 1003 15:39:05 -1084.690249 5.0461 BFGS: 1004 15:39:05 -1084.701898 5.0214 BFGS: 1005 15:39:05 -1084.713551 4.9966 BFGS: 1006 15:39:05 -1084.725207 4.9718 BFGS: 1007 15:39:05 -1084.736866 4.9468 BFGS: 1008 15:39:05 -1084.748524 4.9232 BFGS: 1009 15:39:05 -1084.760186 4.8981 BFGS: 1010 15:39:05 -1084.771849 4.8731 BFGS: 1011 15:39:05 -1084.783515 4.8476 BFGS: 1012 15:39:05 -1084.795183 4.8222 BFGS: 1013 15:39:05 -1084.806853 4.7967 BFGS: 1014 15:39:05 -1084.818524 4.7711 BFGS: 1015 15:39:05 -1084.830197 4.7453 BFGS: 1016 15:39:05 -1084.841870 4.7196 BFGS: 1017 15:39:05 -1084.853543 4.6937 BFGS: 1018 15:39:05 -1084.865216 4.6677 BFGS: 1019 15:39:05 -1084.876892 4.6417 BFGS: 1020 15:39:06 -1084.888562 4.6173 BFGS: 1021 15:39:06 -1084.900231 4.5904 BFGS: 1022 15:39:06 -1084.911899 4.5646 BFGS: 1023 15:39:06 -1084.923565 4.5379 BFGS: 1024 15:39:06 -1084.935229 4.5116 BFGS: 1025 15:39:06 -1084.946889 4.4849 BFGS: 1026 15:39:06 -1084.958549 4.4584 BFGS: 1027 15:39:06 -1084.970194 4.4333 BFGS: 1028 15:39:06 -1084.981841 4.4061 BFGS: 1029 15:39:06 -1084.993485 4.3798 BFGS: 1030 15:39:06 -1085.005125 4.3525 BFGS: 1031 15:39:06 -1085.016759 4.3256 BFGS: 1032 15:39:06 -1085.028388 4.2983 BFGS: 1033 15:39:06 -1085.040010 4.2711 BFGS: 1034 15:39:06 -1085.051626 4.2436 BFGS: 1035 15:39:06 -1085.063235 4.2162 BFGS: 1036 15:39:06 -1085.074837 4.1885 BFGS: 1037 15:39:07 -1085.086431 4.1609 BFGS: 1038 15:39:07 -1085.098016 4.1331 BFGS: 1039 15:39:07 -1085.109592 4.1052 BFGS: 1040 15:39:07 -1085.121159 4.0772 BFGS: 1041 15:39:07 -1085.132716 4.0491 BFGS: 1042 15:39:07 -1085.144262 4.0208 BFGS: 1043 15:39:07 -1085.155798 3.9925 BFGS: 1044 15:39:07 -1085.167322 3.9641 BFGS: 1045 15:39:07 -1085.178834 3.9356 BFGS: 1046 15:39:07 -1085.190333 3.9070 BFGS: 1047 15:39:07 -1085.201819 3.8783 BFGS: 1048 15:39:07 -1085.213291 3.8495 BFGS: 1049 15:39:07 -1085.224748 3.8205 BFGS: 1050 15:39:07 -1085.236191 3.7915 BFGS: 1051 15:39:07 -1085.247618 3.7624 BFGS: 1052 15:39:07 -1085.259028 3.7331 BFGS: 1053 15:39:07 -1085.270421 3.7038 BFGS: 1054 15:39:08 -1085.281796 3.6743 BFGS: 1055 15:39:08 -1085.293153 3.6448 BFGS: 1056 15:39:08 -1085.304491 3.6151 BFGS: 1057 15:39:08 -1085.315809 3.5853 BFGS: 1058 15:39:08 -1085.327106 3.5554 BFGS: 1059 15:39:08 -1085.338381 3.5254 BFGS: 1060 15:39:08 -1085.349634 3.4953 BFGS: 1061 15:39:08 -1085.360864 3.4651 BFGS: 1062 15:39:08 -1085.372073 3.4348 BFGS: 1063 15:39:08 -1085.383256 3.4068 BFGS: 1064 15:39:08 -1085.394411 3.3753 BFGS: 1065 15:39:08 -1085.405540 3.3456 BFGS: 1066 15:39:08 -1085.416641 3.3144 BFGS: 1067 15:39:08 -1085.427715 3.2840 BFGS: 1068 15:39:08 -1085.438759 3.2527 BFGS: 1069 15:39:08 -1085.449773 3.2219 BFGS: 1070 15:39:08 -1085.460755 3.1905 BFGS: 1071 15:39:08 -1085.471705 3.1593 BFGS: 1072 15:39:09 -1085.482620 3.1278 BFGS: 1073 15:39:09 -1085.493501 3.0964 BFGS: 1074 15:39:09 -1085.504346 3.0646 BFGS: 1075 15:39:09 -1085.515154 3.0329 BFGS: 1076 15:39:09 -1085.525924 3.0010 BFGS: 1077 15:39:09 -1085.536655 2.9690 BFGS: 1078 15:39:09 -1085.547346 2.9369 BFGS: 1079 15:39:09 -1085.557996 2.9047 BFGS: 1080 15:39:09 -1085.568602 2.8723 BFGS: 1081 15:39:09 -1085.579165 2.8399 BFGS: 1082 15:39:09 -1085.589683 2.8073 BFGS: 1083 15:39:09 -1085.600155 2.7746 BFGS: 1084 15:39:09 -1085.610579 2.7418 BFGS: 1085 15:39:09 -1085.620955 2.7089 BFGS: 1086 15:39:09 -1085.631291 2.6737 BFGS: 1087 15:39:09 -1085.641573 2.6439 BFGS: 1088 15:39:09 -1085.651805 2.6096 BFGS: 1089 15:39:09 -1085.661981 2.5778 BFGS: 1090 15:39:10 -1085.672099 2.5433 BFGS: 1091 15:39:10 -1085.682160 2.5106 BFGS: 1092 15:39:10 -1085.692161 2.4761 BFGS: 1093 15:39:10 -1085.702101 2.4430 BFGS: 1094 15:39:10 -1085.711983 2.4084 BFGS: 1095 15:39:10 -1085.721801 2.3720 BFGS: 1096 15:39:10 -1085.731551 2.3429 BFGS: 1097 15:39:10 -1085.741237 2.3058 BFGS: 1098 15:39:10 -1085.750855 2.2744 BFGS: 1099 15:39:10 -1085.760402 2.2376 BFGS: 1100 15:39:10 -1085.769878 2.2049 BFGS: 1101 15:39:10 -1085.779281 2.1685 BFGS: 1102 15:39:10 -1085.788608 2.1348 BFGS: 1103 15:39:10 -1085.797858 2.0986 BFGS: 1104 15:39:10 -1085.807030 2.0643 BFGS: 1105 15:39:10 -1085.816120 2.0281 BFGS: 1106 15:39:10 -1085.825129 1.9933 BFGS: 1107 15:39:11 -1085.834052 1.9571 BFGS: 1108 15:39:11 -1085.842890 1.9218 BFGS: 1109 15:39:11 -1085.851638 1.8855 BFGS: 1110 15:39:11 -1085.860296 1.8498 BFGS: 1111 15:39:11 -1085.868862 1.8134 BFGS: 1112 15:39:11 -1085.877332 1.7773 BFGS: 1113 15:39:11 -1085.885704 1.7407 BFGS: 1114 15:39:11 -1085.893976 1.7043 BFGS: 1115 15:39:11 -1085.902145 1.6675 BFGS: 1116 15:39:11 -1085.910209 1.6309 BFGS: 1117 15:39:11 -1085.918165 1.5938 BFGS: 1118 15:39:11 -1085.926012 1.5569 BFGS: 1119 15:39:12 -1085.933746 1.5196 BFGS: 1120 15:39:12 -1085.941366 1.4824 BFGS: 1121 15:39:12 -1085.948869 1.4450 BFGS: 1122 15:39:12 -1085.956252 1.4075 BFGS: 1123 15:39:12 -1085.963514 1.3698 BFGS: 1124 15:39:12 -1085.970650 1.3320 BFGS: 1125 15:39:12 -1085.977659 1.2941 BFGS: 1126 15:39:13 -1085.984538 1.2561 BFGS: 1127 15:39:13 -1085.991284 1.2179 BFGS: 1128 15:39:13 -1085.997895 1.1797 BFGS: 1129 15:39:13 -1086.004384 1.1413 BFGS: 1130 15:39:13 -1086.010743 1.1066 BFGS: 1131 15:39:13 -1086.016950 1.0666 BFGS: 1132 15:39:13 -1086.023016 1.0303 BFGS: 1133 15:39:13 -1086.028935 0.9909 BFGS: 1134 15:39:14 -1086.034700 0.9539 BFGS: 1135 15:39:14 -1086.040311 0.9135 BFGS: 1136 15:39:14 -1086.045770 0.8772 BFGS: 1137 15:39:14 -1086.051083 0.8360 BFGS: 1138 15:39:14 -1086.056261 0.7988 BFGS: 1139 15:39:14 -1086.061263 0.7575 BFGS: 1140 15:39:14 -1086.066093 0.7205 BFGS: 1141 15:39:14 -1086.070744 0.6790 BFGS: 1142 15:39:14 -1086.075216 0.6465 BFGS: 1143 15:39:15 -1086.079504 0.6229 BFGS: 1144 15:39:15 -1086.083607 0.5990 BFGS: 1145 15:39:15 -1086.087519 0.5748 BFGS: 1146 15:39:15 -1086.091241 0.5503 BFGS: 1147 15:39:15 -1086.094770 0.5259 BFGS: 1148 15:39:15 -1086.098097 0.5010 BFGS: 1149 15:39:15 -1086.101220 0.4756 BFGS: 1150 15:39:15 -1086.104135 0.4499 BFGS: 1151 15:39:16 -1086.106838 0.4239 BFGS: 1152 15:39:16 -1086.109326 0.3976 BFGS: 1153 15:39:16 -1086.111594 0.3710 BFGS: 1154 15:39:16 -1086.113638 0.3441 BFGS: 1155 15:39:16 -1086.115453 0.3169 BFGS: 1156 15:39:16 -1086.117035 0.2895 BFGS: 1157 15:39:16 -1086.118380 0.2616 BFGS: 1158 15:39:16 -1086.119482 0.2335 BFGS: 1159 15:39:16 -1086.120336 0.2050 BFGS: 1160 15:39:17 -1086.120938 0.1779 BFGS: 1161 15:39:17 -1086.121282 0.2160 BFGS: 1162 15:39:17 -1086.121370 0.2456 BFGS: 1163 15:39:17 -1086.121382 0.2498 BFGS: 1164 15:39:17 -1086.121425 0.2631 BFGS: 1165 15:39:17 -1086.121483 0.2744 BFGS: 1166 15:39:17 -1086.121509 0.2712 BFGS: 1167 15:39:17 -1086.121522 0.2632 BFGS: 1168 15:39:17 -1086.121533 0.2560 BFGS: 1169 15:39:18 -1086.121543 0.2504 BFGS: 1170 15:39:18 -1086.121551 0.2494 BFGS: 1171 15:39:18 -1086.121555 0.2519 BFGS: 1172 15:39:18 -1086.121558 0.2556 BFGS: 1173 15:39:18 -1086.121560 0.2583 BFGS: 1174 15:39:18 -1086.121561 0.2601 BFGS: 1175 15:39:19 -1086.121562 0.2601 BFGS: 1176 15:39:19 -1086.121562 0.2597 BFGS: 1177 15:39:19 -1086.121562 0.2589 BFGS: 1178 15:39:19 -1086.121562 0.2583 BFGS: 1179 15:39:19 -1086.121563 0.2575 BFGS: 1180 15:39:20 -1086.121563 0.2562 BFGS: 1181 15:39:20 -1086.121565 0.2545 BFGS: 1182 15:39:20 -1086.121570 0.2516 BFGS: 1183 15:39:20 -1086.121581 0.2474 BFGS: 1184 15:39:20 -1086.121611 0.2403 BFGS: 1185 15:39:20 -1086.121689 0.2290 BFGS: 1186 15:39:20 -1086.121881 0.2084 BFGS: 1187 15:39:21 -1086.122329 0.2082 BFGS: 1188 15:39:21 -1086.123210 0.2457 BFGS: 1189 15:39:21 -1086.124416 0.2412 BFGS: 1190 15:39:21 -1086.125226 0.1463 BFGS: 1191 15:39:21 -1086.125534 0.0265 BFGS: 1192 15:39:21 -1086.125557 0.0097 BFGS: 1193 15:39:22 -1086.125559 0.0068 BFGS: 1194 15:39:22 -1086.125559 0.0037 BFGS: 1195 15:39:22 -1086.125559 0.0004 BFGS: 1196 15:39:22 -1086.125559 0.0002 BFGS: 1197 15:39:22 -1086.125559 0.0001 BFGS: 1198 15:39:22 -1086.125559 0.0000 BFGS: 1199 15:39:23 -1086.125559 0.0000 BFGS: 1200 15:39:23 -1086.125559 0.0000 BFGS: 1201 15:39:23 -1086.125559 0.0000 BFGS: 1202 15:39:23 -1086.125559 0.0000 BFGS: 1203 15:39:23 -1086.125559 0.0000 BFGS: 1204 15:39:23 -1086.125559 0.0000 BFGS: 1205 15:39:24 -1086.125559 0.0000 BFGS: 1206 15:39:24 -1086.125559 0.0000 BFGS: 1207 15:39:24 -1086.125559 0.0000 Minimization converged after 1207 steps. Maximum force component: 1.4015782844598642e-08 eV/Angstrom Maximum stress component: 6.862293819516898e-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', 'C', 'C', 'Si', 'Si', '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 4.94132086e-01] [0.00000000e+00 0.00000000e+00 1.98192058e-01] [2.24593894e-29 3.44092192e-29 6.06853031e-01] [2.10077427e-28 4.66982260e-28 3.47070624e-01] [3.59205362e-29 2.21202123e-29 7.88806810e-01] [7.71872426e-29 3.19514178e-29 8.44527544e-02] [0.00000000e+00 5.40716301e-29 9.01187523e-01] [3.33333333e-01 6.66666667e-01 1.59403718e-01] [3.33333333e-01 6.66666667e-01 3.83865824e-01] [3.33333333e-01 6.66666667e-01 2.70747294e-01] [3.33333333e-01 6.66666667e-01 1.79161847e-03] [3.33333333e-01 6.66666667e-01 8.63128774e-01] [3.33333333e-01 6.66666667e-01 6.81531649e-01] [3.33333333e-01 6.66666667e-01 5.67836313e-01] [6.66666667e-01 3.33333333e-01 5.31480476e-01] [6.66666667e-01 3.33333333e-01 4.18595369e-01] [6.66666667e-01 3.33333333e-01 2.36191880e-01] [6.66666667e-01 3.33333333e-01 1.21966978e-01] [6.66666667e-01 3.33333333e-01 9.71588257e-03] [6.66666667e-01 3.33333333e-01 8.26208116e-01] [6.66666667e-01 3.33333333e-01 7.13466693e-01] [0.00000000e+00 0.00000000e+00 4.04842628e-01] [9.34046972e-29 1.74503897e-28 1.41047640e-01] [1.19175055e-28 2.31033329e-28 2.58341826e-02] [6.23795591e-29 1.17974466e-28 2.56385562e-01] [0.00000000e+00 0.00000000e+00 5.51261018e-01] [1.34380603e-29 2.21202123e-29 8.45850566e-01] [2.96931650e-29 5.89872329e-29 7.00502070e-01] [3.33333333e-01 6.66666667e-01 1.02775407e-01] [3.33333333e-01 6.66666667e-01 2.15859136e-01] [3.33333333e-01 6.66666667e-01 9.18400247e-01] [3.33333333e-01 6.66666667e-01 5.11723546e-01] [3.33333333e-01 6.66666667e-01 3.25298698e-01] [3.33333333e-01 6.66666667e-01 6.22735027e-01] [3.33333333e-01 6.66666667e-01 8.06621432e-01] [6.66666667e-01 3.33333333e-01 7.67943790e-01] [6.66666667e-01 3.33333333e-01 6.58410502e-01] [6.66666667e-01 3.33333333e-01 4.73120154e-01] [6.66666667e-01 3.33333333e-01 9.55946204e-01] [6.66666667e-01 3.33333333e-01 6.49605758e-02] [6.66666667e-01 3.33333333e-01 1.78703993e-01] [6.66666667e-01 3.33333333e-01 3.63608725e-01]] cellpar = Cell([[2.9649201866939876, 2.165392865036002e-17, -5.500227936723012e-17], [-1.4824600933469938, 2.567696201870292, -1.29659290629621e-14], [-1.6378414975173217e-15, -2.496244638174375e-13, 32.330503533118396]]) forces = [[-6.22114303e-26 -9.48168364e-24 1.22803511e-09] [ 2.50895657e-26 3.82391666e-24 -4.95260557e-10] [ 3.75765500e-25 5.72706588e-23 -7.41749910e-09] [-9.59422965e-26 -1.46226264e-23 1.89387237e-09] [ 4.64278343e-26 7.07609573e-24 -9.16471625e-10] [ 9.52025170e-26 1.45098761e-23 -1.87926934e-09] [ 1.41023401e-25 2.14934662e-23 -2.78375995e-09] [ 2.49750610e-25 3.80646492e-23 -4.93000268e-09] [ 1.98199735e-25 3.02077476e-23 -3.91240376e-09] [ 6.45433823e-26 9.83709793e-24 -1.27406715e-09] [ 6.34031780e-26 9.64802265e-24 -1.24958996e-09] [-8.55762866e-26 -1.30427362e-23 1.68925042e-09] [-2.53969596e-26 -3.87076675e-24 5.01328421e-10] [ 3.48820036e-26 5.31638835e-24 -6.88560366e-10] [-1.02387858e-25 -1.56049985e-23 2.02110583e-09] [ 1.98364245e-25 3.02328207e-23 -3.91565115e-09] [-3.27245319e-25 -4.98756671e-23 6.45972517e-09] [ 6.83858535e-26 1.04227314e-23 -1.34991639e-09] [-1.32277982e-25 -2.01758673e-23 2.61309787e-09] [-1.54349032e-25 -2.35244341e-23 3.04680394e-09] [-1.77913912e-25 -2.71159724e-23 3.51196765e-09] [-2.32358953e-25 -3.54139758e-23 4.58669656e-09] [-1.35053390e-25 -2.04612049e-23 2.65015455e-09] [ 6.98928466e-26 1.06524132e-23 -1.37966398e-09] [-1.51455821e-27 -2.30834780e-25 2.98969282e-11] [-1.86840847e-25 -2.84765323e-23 3.68818269e-09] [ 1.99326756e-25 3.03795175e-23 -3.93465081e-09] [-6.86466188e-26 -1.04012908e-23 1.34718424e-09] [-6.62099524e-25 -1.00911009e-22 1.30696475e-08] [ 3.32590766e-25 5.06903700e-23 -6.56524270e-09] [-5.53837600e-26 -8.44107407e-24 1.09325893e-09] [-2.65410247e-25 -4.04513444e-23 5.23911925e-09] [-7.10030103e-25 -1.08216139e-22 1.40157828e-08] [ 1.51718447e-25 2.31235050e-23 -2.99487698e-09] [ 2.75993883e-25 4.20644032e-23 -5.44803709e-09] [-1.44542895e-25 -2.20298746e-23 2.85323372e-09] [ 9.90335589e-26 1.50707804e-23 -1.95193813e-09] [-4.08481468e-26 -6.22569202e-24 8.06330256e-10] [-8.71401905e-26 -1.32829930e-23 1.72036765e-09] [ 2.68166960e-25 4.08647994e-23 -5.29267412e-09] [ 6.20695143e-25 9.46005413e-23 -1.22523373e-08] [ 1.74008116e-25 2.65072927e-23 -3.43314474e-09]] stress = [-6.31429286e-11 -6.31429286e-11 -6.86229382e-11 -8.47361899e-25 1.73144538e-26 8.93779284e-27] energy per atom = -25.860132366963864 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0