element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['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. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 16:11:08 -544.564054 1.3903 BFGS: 1 16:11:08 -544.910628 1.3802 BFGS: 2 16:11:08 -545.421589 1.3621 BFGS: 3 16:11:08 -545.709756 1.3512 BFGS: 4 16:11:08 -545.910926 1.3395 BFGS: 5 16:11:09 -546.082665 1.3281 BFGS: 6 16:11:09 -546.245771 1.3171 BFGS: 7 16:11:09 -546.406814 1.3066 BFGS: 8 16:11:09 -546.567635 1.2965 BFGS: 9 16:11:10 -546.728619 1.2866 BFGS: 10 16:11:10 -546.889742 1.2771 BFGS: 11 16:11:10 -547.050893 1.2677 BFGS: 12 16:11:10 -547.211969 1.2585 BFGS: 13 16:11:11 -547.372892 1.2494 BFGS: 14 16:11:11 -547.533607 1.2405 BFGS: 15 16:11:11 -547.694073 1.2316 BFGS: 16 16:11:12 -547.854259 1.2228 BFGS: 17 16:11:12 -548.014140 1.2140 BFGS: 18 16:11:12 -548.173693 1.2053 BFGS: 19 16:11:12 -548.332897 1.1967 BFGS: 20 16:11:13 -548.491730 1.1880 BFGS: 21 16:11:13 -548.650173 1.1794 BFGS: 22 16:11:13 -548.808203 1.1708 BFGS: 23 16:11:13 -548.965801 1.1623 BFGS: 24 16:11:14 -549.122945 1.1537 BFGS: 25 16:11:14 -549.279615 1.1452 BFGS: 26 16:11:14 -549.435790 1.1367 BFGS: 27 16:11:14 -549.591448 1.1281 BFGS: 28 16:11:15 -549.746571 1.1196 BFGS: 29 16:11:15 -549.901138 1.1111 BFGS: 30 16:11:15 -550.055128 1.1026 BFGS: 31 16:11:15 -550.208524 1.0941 BFGS: 32 16:11:16 -550.361305 1.0856 BFGS: 33 16:11:16 -550.513453 1.0771 BFGS: 34 16:11:16 -550.664950 1.0685 BFGS: 35 16:11:16 -550.815778 1.0600 BFGS: 36 16:11:17 -550.965919 1.0515 BFGS: 37 16:11:17 -551.115355 1.0430 BFGS: 38 16:11:17 -551.264070 1.0344 BFGS: 39 16:11:17 -551.412047 1.0259 BFGS: 40 16:11:18 -551.559270 1.0174 BFGS: 41 16:11:18 -551.705721 1.0088 BFGS: 42 16:11:18 -551.851386 1.0002 BFGS: 43 16:11:18 -551.996249 0.9917 BFGS: 44 16:11:19 -552.140294 0.9831 BFGS: 45 16:11:19 -552.283506 0.9745 BFGS: 46 16:11:19 -552.425871 0.9659 BFGS: 47 16:11:19 -552.567373 0.9573 BFGS: 48 16:11:20 -552.707997 0.9487 BFGS: 49 16:11:20 -552.847730 0.9401 BFGS: 50 16:11:20 -552.986558 0.9314 BFGS: 51 16:11:20 -553.124465 0.9232 BFGS: 52 16:11:21 -553.261439 0.9149 BFGS: 53 16:11:21 -553.397467 0.9066 BFGS: 54 16:11:21 -553.532533 0.8984 BFGS: 55 16:11:21 -553.666626 0.8900 BFGS: 56 16:11:21 -553.799732 0.8817 BFGS: 57 16:11:22 -553.931837 0.8734 BFGS: 58 16:11:22 -554.062930 0.8650 BFGS: 59 16:11:22 -554.192998 0.8566 BFGS: 60 16:11:22 -554.322027 0.8482 BFGS: 61 16:11:23 -554.450007 0.8398 BFGS: 62 16:11:23 -554.576924 0.8314 BFGS: 63 16:11:23 -554.702766 0.8229 BFGS: 64 16:11:23 -554.827522 0.8144 BFGS: 65 16:11:24 -554.951179 0.8059 BFGS: 66 16:11:24 -555.073727 0.7974 BFGS: 67 16:11:24 -555.195154 0.7889 BFGS: 68 16:11:24 -555.315448 0.7804 BFGS: 69 16:11:25 -555.434598 0.7718 BFGS: 70 16:11:25 -555.552594 0.7632 BFGS: 71 16:11:25 -555.669424 0.7546 BFGS: 72 16:11:26 -555.785078 0.7460 BFGS: 73 16:11:26 -555.899545 0.7374 BFGS: 74 16:11:26 -556.012815 0.7287 BFGS: 75 16:11:27 -556.124877 0.7201 BFGS: 76 16:11:27 -556.235722 0.7114 BFGS: 77 16:11:27 -556.345340 0.7027 BFGS: 78 16:11:28 -556.453720 0.6940 BFGS: 79 16:11:28 -556.560852 0.6852 BFGS: 80 16:11:28 -556.666718 0.6765 BFGS: 81 16:11:28 -556.771311 0.6677 BFGS: 82 16:11:29 -556.874620 0.6589 BFGS: 83 16:11:29 -556.976638 0.6501 BFGS: 84 16:11:29 -557.077355 0.6413 BFGS: 85 16:11:30 -557.176763 0.6324 BFGS: 86 16:11:30 -557.274855 0.6236 BFGS: 87 16:11:30 -557.371621 0.6147 BFGS: 88 16:11:30 -557.467054 0.6058 BFGS: 89 16:11:31 -557.561146 0.5969 BFGS: 90 16:11:31 -557.653889 0.5880 BFGS: 91 16:11:31 -557.745276 0.5791 BFGS: 92 16:11:31 -557.835300 0.5701 BFGS: 93 16:11:32 -557.923953 0.5611 BFGS: 94 16:11:32 -558.011227 0.5522 BFGS: 95 16:11:32 -558.097117 0.5432 BFGS: 96 16:11:32 -558.181614 0.5342 BFGS: 97 16:11:33 -558.264713 0.5251 BFGS: 98 16:11:33 -558.346406 0.5161 BFGS: 99 16:11:33 -558.426688 0.5070 BFGS: 100 16:11:34 -558.505552 0.4979 BFGS: 101 16:11:34 -558.582991 0.4888 BFGS: 102 16:11:34 -558.658999 0.4797 BFGS: 103 16:11:35 -558.733571 0.4706 BFGS: 104 16:11:35 -558.806700 0.4615 BFGS: 105 16:11:35 -558.878381 0.4523 BFGS: 106 16:11:35 -558.948608 0.4432 BFGS: 107 16:11:36 -559.017376 0.4340 BFGS: 108 16:11:36 -559.084678 0.4248 BFGS: 109 16:11:36 -559.150510 0.4156 BFGS: 110 16:11:36 -559.214866 0.4064 BFGS: 111 16:11:37 -559.277741 0.3971 BFGS: 112 16:11:37 -559.339130 0.3879 BFGS: 113 16:11:37 -559.399027 0.3786 BFGS: 114 16:11:37 -559.457429 0.3693 BFGS: 115 16:11:38 -559.514329 0.3600 BFGS: 116 16:11:38 -559.569723 0.3507 BFGS: 117 16:11:38 -559.623607 0.3414 BFGS: 118 16:11:39 -559.675975 0.3321 BFGS: 119 16:11:39 -559.726823 0.3227 BFGS: 120 16:11:39 -559.776146 0.3134 BFGS: 121 16:11:39 -559.823940 0.3040 BFGS: 122 16:11:40 -559.870200 0.2946 BFGS: 123 16:11:40 -559.914922 0.2852 BFGS: 124 16:11:40 -559.958101 0.2758 BFGS: 125 16:11:40 -559.999733 0.2664 BFGS: 126 16:11:41 -560.039813 0.2569 BFGS: 127 16:11:41 -560.078337 0.2475 BFGS: 128 16:11:41 -560.115301 0.2380 BFGS: 129 16:11:41 -560.150700 0.2285 BFGS: 130 16:11:41 -560.184529 0.2190 BFGS: 131 16:11:42 -560.216785 0.2095 BFGS: 132 16:11:42 -560.247464 0.2000 BFGS: 133 16:11:42 -560.276560 0.1905 BFGS: 134 16:11:42 -560.304069 0.1809 BFGS: 135 16:11:43 -560.329987 0.1714 BFGS: 136 16:11:43 -560.354310 0.1618 BFGS: 137 16:11:43 -560.377034 0.1522 BFGS: 138 16:11:44 -560.398154 0.1426 BFGS: 139 16:11:44 -560.417666 0.1330 BFGS: 140 16:11:44 -560.435566 0.1234 BFGS: 141 16:11:44 -560.451851 0.1138 BFGS: 142 16:11:45 -560.466517 0.1042 BFGS: 143 16:11:45 -560.479562 0.0945 BFGS: 144 16:11:45 -560.490983 0.0849 BFGS: 145 16:11:45 -560.500782 0.0752 BFGS: 146 16:11:45 -560.508959 0.0656 BFGS: 147 16:11:46 -560.515522 0.0560 BFGS: 148 16:11:46 -560.520488 0.0600 BFGS: 149 16:11:46 -560.523899 0.0690 BFGS: 150 16:11:46 -560.525870 0.0778 BFGS: 151 16:11:46 -560.526716 0.0820 BFGS: 152 16:11:46 -560.528054 0.0849 BFGS: 153 16:11:47 -560.531206 0.0860 BFGS: 154 16:11:47 -560.535282 0.0800 BFGS: 155 16:11:47 -560.537985 0.0706 BFGS: 156 16:11:47 -560.539461 0.0608 BFGS: 157 16:11:47 -560.539903 0.0565 BFGS: 158 16:11:48 -560.540302 0.0545 BFGS: 159 16:11:48 -560.541306 0.0522 BFGS: 160 16:11:48 -560.542940 0.0518 BFGS: 161 16:11:48 -560.545117 0.0548 BFGS: 162 16:11:48 -560.546793 0.0600 BFGS: 163 16:11:49 -560.547897 0.0644 BFGS: 164 16:11:49 -560.548850 0.0666 BFGS: 165 16:11:49 -560.550426 0.0670 BFGS: 166 16:11:49 -560.552654 0.0637 BFGS: 167 16:11:49 -560.554762 0.0580 BFGS: 168 16:11:49 -560.556634 0.0518 BFGS: 169 16:11:50 -560.558390 0.0455 BFGS: 170 16:11:50 -560.560097 0.0395 BFGS: 171 16:11:50 -560.561843 0.0339 BFGS: 172 16:11:50 -560.563730 0.0312 BFGS: 173 16:11:50 -560.565871 0.0378 BFGS: 174 16:11:51 -560.568126 0.0478 BFGS: 175 16:11:51 -560.570816 0.0427 BFGS: 176 16:11:51 -560.573740 0.0337 BFGS: 177 16:11:51 -560.576246 0.0313 BFGS: 178 16:11:52 -560.578086 0.0316 BFGS: 179 16:11:52 -560.579511 0.0308 BFGS: 180 16:11:52 -560.580724 0.0280 BFGS: 181 16:11:52 -560.581934 0.0241 BFGS: 182 16:11:52 -560.583064 0.0235 BFGS: 183 16:11:52 -560.584138 0.0282 BFGS: 184 16:11:53 -560.584800 0.0243 BFGS: 185 16:11:53 -560.585276 0.0156 BFGS: 186 16:11:53 -560.585641 0.0128 BFGS: 187 16:11:53 -560.585902 0.0139 BFGS: 188 16:11:53 -560.586061 0.0114 BFGS: 189 16:11:54 -560.586179 0.0069 BFGS: 190 16:11:54 -560.586285 0.0093 BFGS: 191 16:11:54 -560.586366 0.0092 BFGS: 192 16:11:54 -560.586416 0.0061 BFGS: 193 16:11:54 -560.586450 0.0051 BFGS: 194 16:11:54 -560.586482 0.0044 BFGS: 195 16:11:55 -560.586511 0.0045 BFGS: 196 16:11:55 -560.586532 0.0046 BFGS: 197 16:11:55 -560.586547 0.0042 BFGS: 198 16:11:55 -560.586559 0.0042 BFGS: 199 16:11:55 -560.586569 0.0040 BFGS: 200 16:11:56 -560.586577 0.0038 BFGS: 201 16:11:56 -560.586584 0.0036 BFGS: 202 16:11:56 -560.586591 0.0037 BFGS: 203 16:11:56 -560.586597 0.0037 BFGS: 204 16:11:57 -560.586603 0.0036 BFGS: 205 16:11:57 -560.586607 0.0037 BFGS: 206 16:11:57 -560.586612 0.0038 BFGS: 207 16:11:57 -560.586616 0.0037 BFGS: 208 16:11:58 -560.586621 0.0036 BFGS: 209 16:11:58 -560.586625 0.0033 BFGS: 210 16:11:58 -560.586629 0.0033 BFGS: 211 16:11:58 -560.586634 0.0033 BFGS: 212 16:11:59 -560.586639 0.0032 BFGS: 213 16:11:59 -560.586644 0.0031 BFGS: 214 16:11:59 -560.586649 0.0029 BFGS: 215 16:11:59 -560.586655 0.0029 BFGS: 216 16:12:00 -560.586662 0.0028 BFGS: 217 16:12:00 -560.586669 0.0026 BFGS: 218 16:12:00 -560.586679 0.0025 BFGS: 219 16:12:01 -560.586692 0.0029 BFGS: 220 16:12:01 -560.586706 0.0024 BFGS: 221 16:12:01 -560.586716 0.0020 BFGS: 222 16:12:01 -560.586723 0.0020 BFGS: 223 16:12:02 -560.586728 0.0017 BFGS: 224 16:12:02 -560.586734 0.0023 BFGS: 225 16:12:02 -560.586742 0.0026 BFGS: 226 16:12:02 -560.586749 0.0024 BFGS: 227 16:12:02 -560.586755 0.0022 BFGS: 228 16:12:03 -560.586761 0.0019 BFGS: 229 16:12:03 -560.586766 0.0022 BFGS: 230 16:12:03 -560.586771 0.0024 BFGS: 231 16:12:04 -560.586775 0.0019 BFGS: 232 16:12:04 -560.586779 0.0011 BFGS: 233 16:12:04 -560.586781 0.0011 BFGS: 234 16:12:04 -560.586784 0.0011 BFGS: 235 16:12:05 -560.586786 0.0012 BFGS: 236 16:12:05 -560.586788 0.0010 BFGS: 237 16:12:05 -560.586789 0.0009 BFGS: 238 16:12:05 -560.586791 0.0007 BFGS: 239 16:12:05 -560.586791 0.0006 BFGS: 240 16:12:05 -560.586792 0.0005 BFGS: 241 16:12:06 -560.586792 0.0005 BFGS: 242 16:12:06 -560.586793 0.0004 BFGS: 243 16:12:06 -560.586793 0.0003 BFGS: 244 16:12:06 -560.586793 0.0003 BFGS: 245 16:12:06 -560.586793 0.0002 BFGS: 246 16:12:06 -560.586793 0.0002 BFGS: 247 16:12:07 -560.586793 0.0002 BFGS: 248 16:12:07 -560.586793 0.0001 BFGS: 249 16:12:07 -560.586794 0.0001 BFGS: 250 16:12:07 -560.586794 0.0001 BFGS: 251 16:12:07 -560.586794 0.0001 BFGS: 252 16:12:07 -560.586794 0.0001 BFGS: 253 16:12:07 -560.586794 0.0001 BFGS: 254 16:12:07 -560.586794 0.0001 BFGS: 255 16:12:07 -560.586794 0.0001 BFGS: 256 16:12:08 -560.586794 0.0000 BFGS: 257 16:12:08 -560.586794 0.0000 BFGS: 258 16:12:08 -560.586794 0.0000 BFGS: 259 16:12:08 -560.586794 0.0000 BFGS: 260 16:12:08 -560.586794 0.0000 BFGS: 261 16:12:08 -560.586794 0.0000 BFGS: 262 16:12:08 -560.586794 0.0000 BFGS: 263 16:12:08 -560.586794 0.0000 BFGS: 264 16:12:08 -560.586794 0.0000 BFGS: 265 16:12:08 -560.586794 0.0000 BFGS: 266 16:12:09 -560.586794 0.0000 BFGS: 267 16:12:09 -560.586794 0.0000 BFGS: 268 16:12:09 -560.586794 0.0000 BFGS: 269 16:12:09 -560.586794 0.0000 BFGS: 270 16:12:09 -560.586794 0.0000 BFGS: 271 16:12:09 -560.586794 0.0000 BFGS: 272 16:12:09 -560.586794 0.0000 BFGS: 273 16:12:09 -560.586794 0.0000 BFGS: 274 16:12:09 -560.586794 0.0000 BFGS: 275 16:12:09 -560.586794 0.0000 BFGS: 276 16:12:09 -560.586794 0.0000 BFGS: 277 16:12:09 -560.586794 0.0000 BFGS: 278 16:12:10 -560.586794 0.0000 BFGS: 279 16:12:10 -560.586794 0.0000 BFGS: 280 16:12:10 -560.586794 0.0000 BFGS: 281 16:12:10 -560.586794 0.0000 BFGS: 282 16:12:11 -560.586794 0.0000 BFGS: 283 16:12:11 -560.586794 0.0000 BFGS: 284 16:12:11 -560.586794 0.0000 BFGS: 285 16:12:11 -560.586794 0.0000 BFGS: 286 16:12:11 -560.586794 0.0000 BFGS: 287 16:12:11 -560.586794 0.0000 BFGS: 288 16:12:12 -560.586794 0.0000 BFGS: 289 16:12:12 -560.586794 0.0000 BFGS: 290 16:12:12 -560.586794 0.0000 BFGS: 291 16:12:12 -560.586794 0.0000 BFGS: 292 16:12:13 -560.586794 0.0000 BFGS: 293 16:12:13 -560.586794 0.0000 BFGS: 294 16:12:13 -560.586794 0.0000 BFGS: 295 16:12:13 -560.586794 0.0000 BFGS: 296 16:12:14 -560.586794 0.0000 BFGS: 297 16:12:14 -560.586794 0.0000 BFGS: 298 16:12:14 -560.586794 0.0000 BFGS: 299 16:12:14 -560.586794 0.0000 BFGS: 300 16:12:15 -560.586794 0.0000 BFGS: 301 16:12:15 -560.586794 0.0000 BFGS: 302 16:12:15 -560.586794 0.0000 BFGS: 303 16:12:15 -560.586794 0.0000 BFGS: 304 16:12:15 -560.586794 0.0000 BFGS: 305 16:12:15 -560.586794 0.0000 BFGS: 306 16:12:16 -560.586794 0.0000 BFGS: 307 16:12:16 -560.586794 0.0000 BFGS: 308 16:12:16 -560.586794 0.0000 BFGS: 309 16:12:16 -560.586794 0.0000 BFGS: 310 16:12:16 -560.586794 0.0000 BFGS: 311 16:12:17 -560.586794 0.0000 BFGS: 312 16:12:17 -560.586794 0.0000 BFGS: 313 16:12:17 -560.586794 0.0000 BFGS: 314 16:12:17 -560.586794 0.0000 BFGS: 315 16:12:17 -560.586794 0.0000 BFGS: 316 16:12:17 -560.586794 0.0000 BFGS: 317 16:12:17 -560.586794 0.0000 BFGS: 318 16:12:18 -560.586794 0.0000 BFGS: 319 16:12:18 -560.586794 0.0000 BFGS: 320 16:12:18 -560.586794 0.0000 BFGS: 321 16:12:18 -560.586794 0.0000 BFGS: 322 16:12:18 -560.586794 0.0000 BFGS: 323 16:12:18 -560.586794 0.0000 BFGS: 324 16:12:18 -560.586794 0.0000 BFGS: 325 16:12:18 -560.586794 0.0000 BFGS: 326 16:12:18 -560.586794 0.0000 BFGS: 327 16:12:18 -560.586794 0.0000 BFGS: 328 16:12:18 -560.586794 0.0000 BFGS: 329 16:12:19 -560.586794 0.0000 BFGS: 330 16:12:19 -560.586794 0.0000 BFGS: 331 16:12:19 -560.586794 0.0000 BFGS: 332 16:12:19 -560.586794 0.0000 BFGS: 333 16:12:19 -560.586794 0.0000 BFGS: 334 16:12:19 -560.586794 0.0000 BFGS: 335 16:12:19 -560.586794 0.0000 BFGS: 336 16:12:19 -560.586794 0.0000 BFGS: 337 16:12:19 -560.586794 0.0000 BFGS: 338 16:12:19 -560.586794 0.0000 BFGS: 339 16:12:19 -560.586794 0.0000 BFGS: 340 16:12:20 -560.586794 0.0000 BFGS: 341 16:12:20 -560.586794 0.0000 BFGS: 342 16:12:20 -560.586794 0.0000 BFGS: 343 16:12:20 -560.586794 0.0000 BFGS: 344 16:12:20 -560.586794 0.0000 BFGS: 345 16:12:20 -560.586794 0.0000 BFGS: 346 16:12:20 -560.586794 0.0000 BFGS: 347 16:12:21 -560.586794 0.0000 BFGS: 348 16:12:21 -560.586794 0.0000 BFGS: 349 16:12:21 -560.586794 0.0000 BFGS: 350 16:12:21 -560.586794 0.0000 BFGS: 351 16:12:21 -560.586794 0.0000 BFGS: 352 16:12:21 -560.586794 0.0000 BFGS: 353 16:12:21 -560.586794 0.0000 BFGS: 354 16:12:21 -560.586794 0.0000 BFGS: 355 16:12:22 -560.586794 0.0000 Minimization converged after 355 steps. Maximum force component: 7.835183455110431e-09 eV/Angstrom Maximum stress component: 4.092701906604251e-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', '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', '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. 0.49859327 0.25 ] [0.5 0.99859327 0.25 ] [1. 0.50140673 0.75 ] [0.5 0.00140673 0.75 ] [0.31351941 0.96272865 0.60271537] [0.68648059 0.96272865 0.89728463] [0.81351941 0.46272865 0.60271537] [0.18648059 0.46272865 0.89728463] [0.68648059 0.03727135 0.39728463] [0.31351941 0.03727135 0.10271537] [0.18648059 0.53727135 0.39728463] [0.81351941 0.53727135 0.10271537] [0.14723986 0.06708822 0.79764278] [0.85276014 0.06708822 0.70235722] [0.64723986 0.56708822 0.79764278] [0.35276014 0.56708822 0.70235722] [0.85276014 0.93291178 0.20235722] [0.14723986 0.93291178 0.29764278] [0.35276014 0.43291178 0.20235722] [0.64723986 0.43291178 0.29764278] [0.1487573 0.93536294 0.67184563] [0.8512427 0.93536294 0.82815437] [0.6487573 0.43536294 0.67184563] [0.3512427 0.43536294 0.82815437] [0.8512427 0.06463706 0.32815437] [0.1487573 0.06463706 0.17184563] [0.3512427 0.56463706 0.32815437] [0.6487573 0.56463706 0.17184563] [0.09198387 0.95841053 0.49416177] [0.90801613 0.95841053 0.00583823] [0.59198387 0.45841053 0.49416177] [0.40801613 0.45841053 0.00583823] [0.90801613 0.04158947 0.50583823] [0.09198387 0.04158947 0.99416177] [0.40801613 0.54158947 0.50583823] [0.59198387 0.54158947 0.99416177] [0.60815195 0.32002805 0.80033598] [0.39184805 0.32002805 0.69966402] [0.10815195 0.82002805 0.80033598] [0.89184805 0.82002805 0.69966402] [0.39184805 0.67997195 0.19966402] [0.60815195 0.67997195 0.30033598] [0.89184805 0.17997195 0.19966402] [0.10815195 0.17997195 0.30033598] [0.5402948 0.24970875 0.68216242] [0.4597052 0.24970875 0.81783758] [0.0402948 0.74970875 0.68216242] [0.9597052 0.74970875 0.81783758] [0.4597052 0.75029125 0.31783758] [0.5402948 0.75029125 0.18216242] [0.9597052 0.25029125 0.31783758] [0.0402948 0.25029125 0.18216242] [0.77248666 0.13315349 0.64318626] [0.22751334 0.13315349 0.85681374] [0.27248666 0.63315349 0.64318626] [0.72751334 0.63315349 0.85681374] [0.22751334 0.86684651 0.35681374] [0.77248666 0.86684651 0.14318626] [0.72751334 0.36684651 0.35681374] [0.27248666 0.36684651 0.14318626] [0.25836913 0.77375295 0.75131413] [0.74163087 0.77375295 0.74868587] [0.75836913 0.27375295 0.75131413] [0.24163087 0.27375295 0.74868587] [0.74163087 0.22624705 0.24868587] [0.25836913 0.22624705 0.25131413] [0.24163087 0.72624705 0.24868587] [0.75836913 0.72624705 0.25131413] [0.67590255 0.22924958 0.87677877] [0.32409745 0.22924958 0.62322123] [0.17590255 0.72924958 0.87677877] [0.82409745 0.72924958 0.62322123] [0.32409745 0.77075042 0.12322123] [0.67590255 0.77075042 0.37677877] [0.82409745 0.27075042 0.12322123] [0.17590255 0.27075042 0.37677877] [0.69163611 0.09218263 0.76777959] [0.30836389 0.09218263 0.73222041] [0.19163611 0.59218263 0.76777959] [0.80836389 0.59218263 0.73222041] [0.30836389 0.90781737 0.23222041] [0.69163611 0.90781737 0.26777959] [0.80836389 0.40781737 0.23222041] [0.19163611 0.40781737 0.26777959] [0.55275808 0.1007464 0.60200697] [0.44724192 0.1007464 0.89799303] [0.05275808 0.6007464 0.60200697] [0.94724192 0.6007464 0.89799303] [0.44724192 0.8992536 0.39799303] [0.55275808 0.8992536 0.10200697] [0.94724192 0.3992536 0.39799303] [0.05275808 0.3992536 0.10200697] [0.23493851 0.88379226 0.59502552] [0.76506149 0.88379226 0.90497448] [0.73493851 0.38379226 0.59502552] [0.26506149 0.38379226 0.90497448] [0.76506149 0.11620774 0.40497448] [0.23493851 0.11620774 0.09502552] [0.26506149 0.61620774 0.40497448] [0.73493851 0.61620774 0.09502552] [0.53664033 0.73924169 0.81156094] [0.46335967 0.73924169 0.68843906] [0.03664033 0.23924169 0.81156094] [0.96335967 0.23924169 0.68843906] [0.46335967 0.26075831 0.18843906] [0.53664033 0.26075831 0.31156094] [0.96335967 0.76075831 0.18843906] [0.03664033 0.76075831 0.31156094] [0.47567907 0.65162703 0.49526553] [0.52432093 0.65162703 0.00473447] [0.97567907 0.15162703 0.49526553] [0.02432093 0.15162703 0.00473447] [0.52432093 0.34837297 0.50473447] [0.47567907 0.34837297 0.99526553] [0.02432093 0.84837297 0.50473447] [0.97567907 0.84837297 0.99526553] [0.60481955 0.67360575 0.67707372] [0.39518045 0.67360575 0.82292628] [0.10481955 0.17360575 0.67707372] [0.89518045 0.17360575 0.82292628] [0.39518045 0.32639425 0.32292628] [0.60481955 0.32639425 0.17707372] [0.89518045 0.82639425 0.32292628] [0.10481955 0.82639425 0.17707372] [0.56666795 0.60933069 0.49045119] [0.43333205 0.60933069 0.00954881] [0.06666795 0.10933069 0.49045119] [0.93333205 0.10933069 0.00954881] [0.43333205 0.39066931 0.50954881] [0.56666795 0.39066931 0.99045119] [0.93333205 0.89066931 0.50954881] [0.06666795 0.89066931 0.99045119] [0.4512177 0.88979655 0.64013689] [0.5487823 0.88979655 0.85986311] [0.9512177 0.38979655 0.64013689] [0.0487823 0.38979655 0.85986311] [0.5487823 0.11020345 0.35986311] [0.4512177 0.11020345 0.14013689] [0.0487823 0.61020345 0.35986311] [0.9512177 0.61020345 0.14013689] [0.66666162 0.78268301 0.61964507] [0.33333838 0.78268301 0.88035493] [0.16666162 0.28268301 0.61964507] [0.83333838 0.28268301 0.88035493] [0.33333838 0.21731699 0.38035493] [0.66666162 0.21731699 0.11964507] [0.83333838 0.71731699 0.38035493] [0.16666162 0.71731699 0.11964507] [0.62984847 0.9044562 0.73363168] [0.37015153 0.9044562 0.76636832] [0.12984847 0.4044562 0.73363168] [0.87015153 0.4044562 0.76636832] [0.37015153 0.0955438 0.26636832] [0.62984847 0.0955438 0.23363168] [0.87015153 0.5955438 0.26636832] [0.12984847 0.5955438 0.23363168] [0.63627547 0.03765152 0.60670134] [0.36372453 0.03765152 0.89329866] [0.13627547 0.53765152 0.60670134] [0.86372453 0.53765152 0.89329866] [0.36372453 0.96234848 0.39329866] [0.63627547 0.96234848 0.10670134] [0.86372453 0.46234848 0.39329866] [0.13627547 0.46234848 0.10670134]] cellpar = Cell([[24.28298547807465, -4.222536079295351e-20, -0.031112639780021368], [-2.597004258889435e-20, 14.67257635644754, 3.3548344099439462e-18], [0.699803231979322, 2.182638458381346e-18, 9.396049471385291]]) forces = [[ 4.77208594e-30 -2.40666103e-09 -5.51433734e-28] [ 4.22521857e-30 -2.40666103e-09 -5.50738076e-28] [-4.78933742e-30 2.40666103e-09 5.51202104e-28] [-4.19071561e-30 2.40666103e-09 5.51201337e-28] [-7.59786238e-10 4.21379766e-09 -5.27757015e-10] [ 7.59786238e-10 4.21379766e-09 5.27757015e-10] [-7.59786238e-10 4.21379766e-09 -5.27757015e-10] [ 7.59786238e-10 4.21379766e-09 5.27757015e-10] [ 7.59786238e-10 -4.21379766e-09 5.27757015e-10] [-7.59786238e-10 -4.21379766e-09 -5.27757015e-10] [ 7.59786238e-10 -4.21379766e-09 5.27757015e-10] [-7.59786238e-10 -4.21379766e-09 -5.27757015e-10] [-4.08839633e-10 -2.13772651e-09 -5.92762537e-10] [ 4.08839633e-10 -2.13772651e-09 5.92762537e-10] [-4.08839633e-10 -2.13772651e-09 -5.92762537e-10] [ 4.08839633e-10 -2.13772651e-09 5.92762537e-10] [ 4.08839633e-10 2.13772651e-09 5.92762537e-10] [-4.08839633e-10 2.13772651e-09 -5.92762537e-10] [ 4.08839633e-10 2.13772651e-09 5.92762537e-10] [-4.08839633e-10 2.13772651e-09 -5.92762537e-10] [ 2.00329615e-09 -3.39007432e-09 -2.50162502e-09] [-2.00329615e-09 -3.39007432e-09 2.50162502e-09] [ 2.00329615e-09 -3.39007432e-09 -2.50162502e-09] [-2.00329615e-09 -3.39007432e-09 2.50162502e-09] [-2.00329615e-09 3.39007432e-09 2.50162502e-09] [ 2.00329615e-09 3.39007432e-09 -2.50162502e-09] [-2.00329615e-09 3.39007432e-09 2.50162502e-09] [ 2.00329615e-09 3.39007432e-09 -2.50162502e-09] [-2.83584991e-09 -2.96718818e-09 -1.43598561e-09] [ 2.83584991e-09 -2.96718818e-09 1.43598561e-09] [-2.83584991e-09 -2.96718818e-09 -1.43598561e-09] [ 2.83584991e-09 -2.96718818e-09 1.43598561e-09] [ 2.83584991e-09 2.96718818e-09 1.43598561e-09] [-2.83584991e-09 2.96718818e-09 -1.43598561e-09] [ 2.83584991e-09 2.96718818e-09 1.43598561e-09] [-2.83584991e-09 2.96718818e-09 -1.43598561e-09] [ 6.20929714e-09 -3.67271796e-09 -6.47837855e-10] [-6.20929714e-09 -3.67271796e-09 6.47837855e-10] [ 6.20929714e-09 -3.67271796e-09 -6.47837855e-10] [-6.20929714e-09 -3.67271796e-09 6.47837855e-10] [-6.20929714e-09 3.67271796e-09 6.47837855e-10] [ 6.20929714e-09 3.67271796e-09 -6.47837855e-10] [-6.20929714e-09 3.67271796e-09 6.47837855e-10] [ 6.20929714e-09 3.67271796e-09 -6.47837855e-10] [ 3.57342450e-09 -3.98022999e-09 4.28133899e-09] [-3.57342450e-09 -3.98022999e-09 -4.28133899e-09] [ 3.57342450e-09 -3.98022999e-09 4.28133899e-09] [-3.57342450e-09 -3.98022999e-09 -4.28133899e-09] [-3.57342450e-09 3.98022999e-09 -4.28133899e-09] [ 3.57342450e-09 3.98022999e-09 4.28133899e-09] [-3.57342450e-09 3.98022999e-09 -4.28133899e-09] [ 3.57342450e-09 3.98022999e-09 4.28133899e-09] [ 3.40771173e-09 2.42359369e-09 -3.19373398e-09] [-3.40771173e-09 2.42359369e-09 3.19373398e-09] [ 3.40771173e-09 2.42359369e-09 -3.19373398e-09] [-3.40771173e-09 2.42359369e-09 3.19373398e-09] [-3.40771173e-09 -2.42359369e-09 3.19373398e-09] [ 3.40771173e-09 -2.42359369e-09 -3.19373398e-09] [-3.40771173e-09 -2.42359369e-09 3.19373398e-09] [ 3.40771173e-09 -2.42359369e-09 -3.19373398e-09] [ 6.21087645e-09 1.34983592e-09 7.83518346e-09] [-6.21087645e-09 1.34983592e-09 -7.83518346e-09] [ 6.21087645e-09 1.34983592e-09 7.83518346e-09] [-6.21087645e-09 1.34983592e-09 -7.83518346e-09] [-6.21087645e-09 -1.34983592e-09 -7.83518346e-09] [ 6.21087645e-09 -1.34983592e-09 7.83518346e-09] [-6.21087645e-09 -1.34983592e-09 -7.83518346e-09] [ 6.21087645e-09 -1.34983592e-09 7.83518346e-09] [ 4.06702836e-09 -1.33250351e-09 3.27837580e-09] [-4.06702836e-09 -1.33250351e-09 -3.27837580e-09] [ 4.06702836e-09 -1.33250351e-09 3.27837580e-09] [-4.06702836e-09 -1.33250351e-09 -3.27837580e-09] [-4.06702836e-09 1.33250351e-09 -3.27837580e-09] [ 4.06702836e-09 1.33250351e-09 3.27837580e-09] [-4.06702836e-09 1.33250351e-09 -3.27837580e-09] [ 4.06702836e-09 1.33250351e-09 3.27837580e-09] [ 2.51217319e-09 4.92759219e-10 -4.07830613e-09] [-2.51217319e-09 4.92759219e-10 4.07830613e-09] [ 2.51217319e-09 4.92759219e-10 -4.07830613e-09] [-2.51217319e-09 4.92759219e-10 4.07830613e-09] [-2.51217319e-09 -4.92759219e-10 4.07830613e-09] [ 2.51217319e-09 -4.92759219e-10 -4.07830613e-09] [-2.51217319e-09 -4.92759219e-10 4.07830613e-09] [ 2.51217319e-09 -4.92759219e-10 -4.07830613e-09] [-1.08748555e-09 -2.69164474e-10 -8.14372750e-10] [ 1.08748555e-09 -2.69164474e-10 8.14372750e-10] [-1.08748555e-09 -2.69164474e-10 -8.14372750e-10] [ 1.08748555e-09 -2.69164474e-10 8.14372750e-10] [ 1.08748555e-09 2.69164474e-10 8.14372750e-10] [-1.08748555e-09 2.69164474e-10 -8.14372750e-10] [ 1.08748555e-09 2.69164474e-10 8.14372750e-10] [-1.08748555e-09 2.69164474e-10 -8.14372750e-10] [ 4.62033952e-09 -3.63168757e-09 3.74318501e-09] [-4.62033952e-09 -3.63168757e-09 -3.74318501e-09] [ 4.62033952e-09 -3.63168757e-09 3.74318501e-09] [-4.62033952e-09 -3.63168757e-09 -3.74318501e-09] [-4.62033952e-09 3.63168757e-09 -3.74318501e-09] [ 4.62033952e-09 3.63168757e-09 3.74318501e-09] [-4.62033952e-09 3.63168757e-09 -3.74318501e-09] [ 4.62033952e-09 3.63168757e-09 3.74318501e-09] [-7.67636119e-10 -3.38296412e-09 1.08878199e-09] [ 7.67636119e-10 -3.38296412e-09 -1.08878199e-09] [-7.67636119e-10 -3.38296412e-09 1.08878199e-09] [ 7.67636119e-10 -3.38296412e-09 -1.08878199e-09] [ 7.67636119e-10 3.38296412e-09 -1.08878199e-09] [-7.67636119e-10 3.38296412e-09 1.08878199e-09] [ 7.67636119e-10 3.38296412e-09 -1.08878199e-09] [-7.67636119e-10 3.38296412e-09 1.08878199e-09] [ 3.57114853e-10 4.53160613e-09 -7.51932339e-09] [-3.57114853e-10 4.53160613e-09 7.51932339e-09] [ 3.57114853e-10 4.53160613e-09 -7.51932339e-09] [-3.57114853e-10 4.53160613e-09 7.51932339e-09] [-3.57114853e-10 -4.53160613e-09 7.51932339e-09] [ 3.57114853e-10 -4.53160613e-09 -7.51932339e-09] [-3.57114853e-10 -4.53160613e-09 7.51932339e-09] [ 3.57114853e-10 -4.53160613e-09 -7.51932339e-09] [-3.52871912e-09 -4.47902232e-09 -3.84871226e-09] [ 3.52871912e-09 -4.47902232e-09 3.84871226e-09] [-3.52871912e-09 -4.47902232e-09 -3.84871226e-09] [ 3.52871912e-09 -4.47902232e-09 3.84871226e-09] [ 3.52871912e-09 4.47902232e-09 3.84871226e-09] [-3.52871912e-09 4.47902232e-09 -3.84871226e-09] [ 3.52871912e-09 4.47902232e-09 3.84871226e-09] [-3.52871912e-09 4.47902232e-09 -3.84871226e-09] [-7.78944942e-10 -1.36582217e-09 -7.63608737e-09] [ 7.78944942e-10 -1.36582217e-09 7.63608737e-09] [-7.78944942e-10 -1.36582217e-09 -7.63608737e-09] [ 7.78944942e-10 -1.36582217e-09 7.63608737e-09] [ 7.78944942e-10 1.36582217e-09 7.63608737e-09] [-7.78944942e-10 1.36582217e-09 -7.63608737e-09] [ 7.78944942e-10 1.36582217e-09 7.63608737e-09] [-7.78944942e-10 1.36582217e-09 -7.63608737e-09] [ 3.25570300e-09 -4.74212302e-10 -8.66232662e-10] [-3.25570300e-09 -4.74212302e-10 8.66232662e-10] [ 3.25570300e-09 -4.74212302e-10 -8.66232662e-10] [-3.25570300e-09 -4.74212302e-10 8.66232662e-10] [-3.25570300e-09 4.74212302e-10 8.66232662e-10] [ 3.25570300e-09 4.74212302e-10 -8.66232662e-10] [-3.25570300e-09 4.74212302e-10 8.66232662e-10] [ 3.25570300e-09 4.74212302e-10 -8.66232662e-10] [-7.68354855e-09 2.37916159e-09 1.10893871e-09] [ 7.68354855e-09 2.37916159e-09 -1.10893871e-09] [-7.68354855e-09 2.37916159e-09 1.10893871e-09] [ 7.68354855e-09 2.37916159e-09 -1.10893871e-09] [ 7.68354855e-09 -2.37916159e-09 -1.10893871e-09] [-7.68354855e-09 -2.37916159e-09 1.10893871e-09] [ 7.68354855e-09 -2.37916159e-09 -1.10893871e-09] [-7.68354855e-09 -2.37916159e-09 1.10893871e-09] [-4.00983658e-09 3.15450572e-09 3.00888770e-09] [ 4.00983658e-09 3.15450572e-09 -3.00888770e-09] [-4.00983658e-09 3.15450572e-09 3.00888770e-09] [ 4.00983658e-09 3.15450572e-09 -3.00888770e-09] [ 4.00983658e-09 -3.15450572e-09 -3.00888770e-09] [-4.00983658e-09 -3.15450572e-09 3.00888770e-09] [ 4.00983658e-09 -3.15450572e-09 -3.00888770e-09] [-4.00983658e-09 -3.15450572e-09 3.00888770e-09] [-1.40867449e-09 -2.38719288e-10 -1.02893438e-09] [ 1.40867449e-09 -2.38719288e-10 1.02893438e-09] [-1.40867449e-09 -2.38719288e-10 -1.02893438e-09] [ 1.40867449e-09 -2.38719288e-10 1.02893438e-09] [ 1.40867449e-09 2.38719288e-10 1.02893438e-09] [-1.40867449e-09 2.38719288e-10 -1.02893438e-09] [ 1.40867449e-09 2.38719288e-10 1.02893438e-09] [-1.40867449e-09 2.38719288e-10 -1.02893438e-09]] stress = [-2.64208836e-11 -4.09270191e-11 -1.00243663e-11 -4.86103877e-32 -2.68646466e-11 -2.05329791e-32] energy per atom = -3.418212156073453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0