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: Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 ==== 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 20:40:58 -737.098673 0.3493 BFGS: 1 20:40:58 -737.193088 0.2497 BFGS: 2 20:40:59 -737.315555 0.2462 BFGS: 3 20:40:59 -737.333296 0.2457 BFGS: 4 20:41:00 -737.410917 0.2380 BFGS: 5 20:41:00 -737.433569 0.2348 BFGS: 6 20:41:01 -737.479948 0.2286 BFGS: 7 20:41:01 -737.504461 0.2265 BFGS: 8 20:41:01 -737.527086 0.2258 BFGS: 9 20:41:02 -737.547220 0.2248 BFGS: 10 20:41:03 -737.570392 0.2218 BFGS: 11 20:41:04 -737.591846 0.2165 BFGS: 12 20:41:05 -737.614935 0.2085 BFGS: 13 20:41:05 -737.639272 0.1995 BFGS: 14 20:41:06 -737.664077 0.1907 BFGS: 15 20:41:07 -737.688347 0.1824 BFGS: 16 20:41:09 -737.710604 0.1746 BFGS: 17 20:41:10 -737.729842 0.1674 BFGS: 18 20:41:10 -737.746271 0.1608 BFGS: 19 20:41:11 -737.761476 0.1549 BFGS: 20 20:41:12 -737.777355 0.1495 BFGS: 21 20:41:13 -737.794776 0.1445 BFGS: 22 20:41:14 -737.813413 0.1397 BFGS: 23 20:41:15 -737.832010 0.1351 BFGS: 24 20:41:17 -737.848555 0.1303 BFGS: 25 20:41:17 -737.858898 0.1270 BFGS: 26 20:41:18 -737.868244 0.1240 BFGS: 27 20:41:19 -737.879701 0.1191 BFGS: 28 20:41:20 -737.891180 0.1126 BFGS: 29 20:41:21 -737.902723 0.1046 BFGS: 30 20:41:21 -737.912288 0.0973 BFGS: 31 20:41:22 -737.920416 0.0915 BFGS: 32 20:41:22 -737.927970 0.0866 BFGS: 33 20:41:23 -737.935404 0.0819 BFGS: 34 20:41:24 -737.942279 0.0771 BFGS: 35 20:41:24 -737.948194 0.0724 BFGS: 36 20:41:25 -737.953022 0.0680 BFGS: 37 20:41:26 -737.956742 0.0641 BFGS: 38 20:41:27 -737.959464 0.0611 BFGS: 39 20:41:27 -737.961619 0.0586 BFGS: 40 20:41:28 -737.963682 0.0583 BFGS: 41 20:41:29 -737.965960 0.0607 BFGS: 42 20:41:30 -737.968570 0.0626 BFGS: 43 20:41:31 -737.971388 0.0643 BFGS: 44 20:41:33 -737.973995 0.0659 BFGS: 45 20:41:34 -737.975962 0.0673 BFGS: 46 20:41:35 -737.977309 0.0687 BFGS: 47 20:41:37 -737.978453 0.0699 BFGS: 48 20:41:37 -737.979853 0.0714 BFGS: 49 20:41:38 -737.981755 0.0731 BFGS: 50 20:41:40 -737.984051 0.0747 BFGS: 51 20:41:41 -737.986242 0.0759 BFGS: 52 20:41:42 -737.987913 0.0765 BFGS: 53 20:41:43 -737.989118 0.0767 BFGS: 54 20:41:43 -737.990133 0.0770 BFGS: 55 20:41:45 -737.991188 0.0774 BFGS: 56 20:41:46 -737.992461 0.0777 BFGS: 57 20:41:47 -737.994115 0.0776 BFGS: 58 20:41:48 -737.996289 0.0766 BFGS: 59 20:41:49 -737.998879 0.0745 BFGS: 60 20:41:49 -738.001555 0.0718 BFGS: 61 20:41:50 -738.004285 0.0687 BFGS: 62 20:41:51 -738.006907 0.0655 BFGS: 63 20:41:52 -738.009289 0.0622 BFGS: 64 20:41:53 -738.011446 0.0588 BFGS: 65 20:41:54 -738.013552 0.0556 BFGS: 66 20:41:55 -738.016205 0.0521 BFGS: 67 20:41:56 -738.019095 0.0536 BFGS: 68 20:41:57 -738.021911 0.0515 BFGS: 69 20:41:58 -738.024365 0.0423 BFGS: 70 20:41:59 -738.026307 0.0369 BFGS: 71 20:42:00 -738.027763 0.0329 BFGS: 72 20:42:01 -738.028757 0.0305 BFGS: 73 20:42:03 -738.030090 0.0279 BFGS: 74 20:42:07 -738.031453 0.0332 BFGS: 75 20:42:08 -738.033060 0.0354 BFGS: 76 20:42:10 -738.034758 0.0282 BFGS: 77 20:42:11 -738.036482 0.0299 BFGS: 78 20:42:12 -738.037979 0.0280 BFGS: 79 20:42:13 -738.039077 0.0226 BFGS: 80 20:42:13 -738.039767 0.0196 BFGS: 81 20:42:15 -738.040179 0.0147 BFGS: 82 20:42:17 -738.040438 0.0131 BFGS: 83 20:42:19 -738.040630 0.0142 BFGS: 84 20:42:21 -738.040803 0.0134 BFGS: 85 20:42:21 -738.040989 0.0118 BFGS: 86 20:42:22 -738.041205 0.0127 BFGS: 87 20:42:23 -738.041436 0.0156 BFGS: 88 20:42:24 -738.041642 0.0139 BFGS: 89 20:42:25 -738.041788 0.0090 BFGS: 90 20:42:26 -738.041880 0.0070 BFGS: 91 20:42:26 -738.041937 0.0056 BFGS: 92 20:42:27 -738.041975 0.0052 BFGS: 93 20:42:29 -738.042004 0.0054 BFGS: 94 20:42:29 -738.042029 0.0055 BFGS: 95 20:42:31 -738.042050 0.0055 BFGS: 96 20:42:32 -738.042066 0.0054 BFGS: 97 20:42:33 -738.042080 0.0053 BFGS: 98 20:42:34 -738.042092 0.0052 BFGS: 99 20:42:35 -738.042103 0.0051 BFGS: 100 20:42:37 -738.042113 0.0051 BFGS: 101 20:42:39 -738.042120 0.0051 BFGS: 102 20:42:40 -738.042127 0.0050 BFGS: 103 20:42:41 -738.042135 0.0050 BFGS: 104 20:42:43 -738.042147 0.0049 BFGS: 105 20:42:44 -738.042164 0.0048 BFGS: 106 20:42:47 -738.042184 0.0046 BFGS: 107 20:42:49 -738.042199 0.0045 BFGS: 108 20:42:50 -738.042208 0.0044 BFGS: 109 20:42:51 -738.042214 0.0044 BFGS: 110 20:42:52 -738.042221 0.0043 BFGS: 111 20:42:53 -738.042233 0.0042 BFGS: 112 20:42:53 -738.042252 0.0039 BFGS: 113 20:42:54 -738.042277 0.0041 BFGS: 114 20:42:54 -738.042307 0.0042 BFGS: 115 20:42:55 -738.042337 0.0037 BFGS: 116 20:42:56 -738.042365 0.0042 BFGS: 117 20:42:57 -738.042393 0.0043 BFGS: 118 20:42:59 -738.042424 0.0041 BFGS: 119 20:43:01 -738.042459 0.0042 BFGS: 120 20:43:03 -738.042496 0.0043 BFGS: 121 20:43:04 -738.042532 0.0037 BFGS: 122 20:43:06 -738.042563 0.0040 BFGS: 123 20:43:07 -738.042588 0.0037 BFGS: 124 20:43:08 -738.042606 0.0030 BFGS: 125 20:43:09 -738.042617 0.0021 BFGS: 126 20:43:10 -738.042624 0.0016 BFGS: 127 20:43:11 -738.042628 0.0013 BFGS: 128 20:43:12 -738.042632 0.0014 BFGS: 129 20:43:13 -738.042635 0.0013 BFGS: 130 20:43:14 -738.042638 0.0013 BFGS: 131 20:43:15 -738.042641 0.0016 BFGS: 132 20:43:17 -738.042645 0.0016 BFGS: 133 20:43:19 -738.042650 0.0017 BFGS: 134 20:43:20 -738.042653 0.0011 BFGS: 135 20:43:21 -738.042654 0.0007 BFGS: 136 20:43:23 -738.042655 0.0005 BFGS: 137 20:43:24 -738.042655 0.0005 BFGS: 138 20:43:26 -738.042656 0.0006 BFGS: 139 20:43:27 -738.042656 0.0006 BFGS: 140 20:43:27 -738.042657 0.0005 BFGS: 141 20:43:28 -738.042657 0.0004 BFGS: 142 20:43:29 -738.042657 0.0003 BFGS: 143 20:43:31 -738.042657 0.0001 BFGS: 144 20:43:33 -738.042657 0.0001 BFGS: 145 20:43:34 -738.042657 0.0001 BFGS: 146 20:43:35 -738.042657 0.0002 BFGS: 147 20:43:36 -738.042657 0.0001 BFGS: 148 20:43:37 -738.042657 0.0001 BFGS: 149 20:43:38 -738.042657 0.0001 BFGS: 150 20:43:40 -738.042657 0.0001 BFGS: 151 20:43:41 -738.042657 0.0000 BFGS: 152 20:43:42 -738.042657 0.0001 BFGS: 153 20:43:43 -738.042657 0.0001 BFGS: 154 20:43:45 -738.042658 0.0001 BFGS: 155 20:43:47 -738.042658 0.0001 BFGS: 156 20:43:49 -738.042658 0.0000 BFGS: 157 20:43:49 -738.042658 0.0000 BFGS: 158 20:43:51 -738.042658 0.0000 BFGS: 159 20:43:52 -738.042658 0.0000 BFGS: 160 20:43:53 -738.042658 0.0000 BFGS: 161 20:43:54 -738.042658 0.0001 BFGS: 162 20:43:54 -738.042658 0.0000 BFGS: 163 20:43:56 -738.042658 0.0000 BFGS: 164 20:43:57 -738.042658 0.0000 BFGS: 165 20:43:58 -738.042658 0.0000 BFGS: 166 20:43:59 -738.042658 0.0000 BFGS: 167 20:44:01 -738.042658 0.0000 BFGS: 168 20:44:02 -738.042658 0.0000 BFGS: 169 20:44:04 -738.042658 0.0000 BFGS: 170 20:44:05 -738.042658 0.0000 BFGS: 171 20:44:05 -738.042658 0.0000 BFGS: 172 20:44:06 -738.042658 0.0000 BFGS: 173 20:44:07 -738.042658 0.0000 BFGS: 174 20:44:08 -738.042658 0.0000 BFGS: 175 20:44:09 -738.042658 0.0000 BFGS: 176 20:44:09 -738.042658 0.0000 BFGS: 177 20:44:10 -738.042658 0.0000 BFGS: 178 20:44:11 -738.042658 0.0000 BFGS: 179 20:44:12 -738.042658 0.0000 BFGS: 180 20:44:12 -738.042658 0.0000 BFGS: 181 20:44:14 -738.042658 0.0000 BFGS: 182 20:44:15 -738.042658 0.0000 BFGS: 183 20:44:15 -738.042658 0.0000 BFGS: 184 20:44:16 -738.042658 0.0000 BFGS: 185 20:44:17 -738.042658 0.0000 BFGS: 186 20:44:18 -738.042658 0.0000 BFGS: 187 20:44:19 -738.042658 0.0000 BFGS: 188 20:44:20 -738.042658 0.0000 BFGS: 189 20:44:22 -738.042658 0.0000 BFGS: 190 20:44:23 -738.042658 0.0000 BFGS: 191 20:44:24 -738.042658 0.0000 BFGS: 192 20:44:25 -738.042658 0.0000 BFGS: 193 20:44:27 -738.042658 0.0000 BFGS: 194 20:44:28 -738.042658 0.0000 BFGS: 195 20:44:30 -738.042658 0.0000 BFGS: 196 20:44:31 -738.042658 0.0000 BFGS: 197 20:44:32 -738.042658 0.0000 BFGS: 198 20:44:33 -738.042658 0.0000 BFGS: 199 20:44:34 -738.042658 0.0000 BFGS: 200 20:44:35 -738.042658 0.0000 BFGS: 201 20:44:36 -738.042658 0.0000 BFGS: 202 20:44:36 -738.042658 0.0000 BFGS: 203 20:44:37 -738.042658 0.0000 BFGS: 204 20:44:37 -738.042658 0.0000 BFGS: 205 20:44:38 -738.042658 0.0000 BFGS: 206 20:44:39 -738.042658 0.0000 BFGS: 207 20:44:40 -738.042658 0.0000 BFGS: 208 20:44:40 -738.042658 0.0000 BFGS: 209 20:44:41 -738.042658 0.0000 BFGS: 210 20:44:42 -738.042658 0.0000 BFGS: 211 20:44:43 -738.042658 0.0000 BFGS: 212 20:44:45 -738.042658 0.0000 BFGS: 213 20:44:45 -738.042658 0.0000 BFGS: 214 20:44:46 -738.042658 0.0000 BFGS: 215 20:44:47 -738.042658 0.0000 BFGS: 216 20:44:48 -738.042658 0.0000 BFGS: 217 20:44:49 -738.042658 0.0000 BFGS: 218 20:44:50 -738.042658 0.0000 BFGS: 219 20:44:51 -738.042658 0.0000 BFGS: 220 20:44:52 -738.042658 0.0000 BFGS: 221 20:44:54 -738.042658 0.0000 BFGS: 222 20:44:55 -738.042658 0.0000 BFGS: 223 20:44:56 -738.042658 0.0000 BFGS: 224 20:44:57 -738.042658 0.0000 BFGS: 225 20:44:58 -738.042658 0.0000 BFGS: 226 20:44:59 -738.042658 0.0000 BFGS: 227 20:45:00 -738.042658 0.0000 BFGS: 228 20:45:01 -738.042658 0.0000 BFGS: 229 20:45:02 -738.042658 0.0000 BFGS: 230 20:45:03 -738.042658 0.0000 BFGS: 231 20:45:04 -738.042658 0.0000 BFGS: 232 20:45:05 -738.042658 0.0000 BFGS: 233 20:45:06 -738.042658 0.0000 BFGS: 234 20:45:06 -738.042658 0.0000 BFGS: 235 20:45:07 -738.042658 0.0000 BFGS: 236 20:45:07 -738.042658 0.0000 BFGS: 237 20:45:08 -738.042658 0.0000 BFGS: 238 20:45:09 -738.042658 0.0000 BFGS: 239 20:45:09 -738.042658 0.0000 BFGS: 240 20:45:10 -738.042658 0.0000 BFGS: 241 20:45:11 -738.042658 0.0000 BFGS: 242 20:45:13 -738.042658 0.0000 BFGS: 243 20:45:14 -738.042658 0.0000 BFGS: 244 20:45:16 -738.042658 0.0000 BFGS: 245 20:45:18 -738.042658 0.0000 BFGS: 246 20:45:18 -738.042658 0.0000 BFGS: 247 20:45:19 -738.042658 0.0000 BFGS: 248 20:45:20 -738.042658 0.0000 BFGS: 249 20:45:21 -738.042658 0.0000 BFGS: 250 20:45:22 -738.042658 0.0000 BFGS: 251 20:45:23 -738.042658 0.0000 BFGS: 252 20:45:24 -738.042658 0.0000 BFGS: 253 20:45:24 -738.042658 0.0000 BFGS: 254 20:45:26 -738.042658 0.0000 BFGS: 255 20:45:27 -738.042658 0.0000 BFGS: 256 20:45:27 -738.042658 0.0000 BFGS: 257 20:45:28 -738.042658 0.0000 BFGS: 258 20:45:29 -738.042658 0.0000 BFGS: 259 20:45:31 -738.042658 0.0000 BFGS: 260 20:45:32 -738.042658 0.0000 BFGS: 261 20:45:33 -738.042658 0.0000 BFGS: 262 20:45:34 -738.042658 0.0000 BFGS: 263 20:45:36 -738.042658 0.0000 BFGS: 264 20:45:37 -738.042658 0.0000 BFGS: 265 20:45:38 -738.042658 0.0000 BFGS: 266 20:45:39 -738.042658 0.0000 BFGS: 267 20:45:43 -738.042658 0.0000 BFGS: 268 20:45:45 -738.042658 0.0000 BFGS: 269 20:45:46 -738.042658 0.0000 BFGS: 270 20:45:46 -738.042658 0.0000 BFGS: 271 20:45:47 -738.042658 0.0000 BFGS: 272 20:45:49 -738.042658 0.0000 BFGS: 273 20:45:50 -738.042658 0.0000 BFGS: 274 20:45:50 -738.042658 0.0000 BFGS: 275 20:45:52 -738.042658 0.0000 BFGS: 276 20:45:52 -738.042658 0.0000 BFGS: 277 20:45:53 -738.042658 0.0000 BFGS: 278 20:45:54 -738.042658 0.0000 BFGS: 279 20:45:56 -738.042658 0.0000 BFGS: 280 20:45:58 -738.042658 0.0000 BFGS: 281 20:46:00 -738.042658 0.0000 BFGS: 282 20:46:02 -738.042658 0.0000 BFGS: 283 20:46:03 -738.042658 0.0000 BFGS: 284 20:46:04 -738.042658 0.0000 BFGS: 285 20:46:05 -738.042658 0.0000 BFGS: 286 20:46:06 -738.042658 0.0000 BFGS: 287 20:46:07 -738.042658 0.0000 BFGS: 288 20:46:09 -738.042658 0.0000 BFGS: 289 20:46:10 -738.042658 0.0000 BFGS: 290 20:46:12 -738.042658 0.0000 BFGS: 291 20:46:14 -738.042658 0.0000 BFGS: 292 20:46:15 -738.042658 0.0000 BFGS: 293 20:46:17 -738.042658 0.0000 BFGS: 294 20:46:19 -738.042658 0.0000 BFGS: 295 20:46:21 -738.042658 0.0000 BFGS: 296 20:46:24 -738.042658 0.0000 BFGS: 297 20:46:25 -738.042658 0.0000 BFGS: 298 20:46:26 -738.042658 0.0000 BFGS: 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21:53:21 -738.042658 0.0000 BFGS: 7768 21:53:22 -738.042658 0.0000 BFGS: 7769 21:53:22 -738.042658 0.0000 BFGS: 7770 21:53:23 -738.042658 0.0000 BFGS: 7771 21:53:23 -738.042658 0.0000 BFGS: 7772 21:53:24 -738.042658 0.0000 BFGS: 7773 21:53:24 -738.042658 0.0000 BFGS: 7774 21:53:25 -738.042658 0.0000 BFGS: 7775 21:53:25 -738.042658 0.0000 BFGS: 7776 21:53:26 -738.042658 0.0000 BFGS: 7777 21:53:26 -738.042658 0.0000 BFGS: 7778 21:53:26 -738.042658 0.0000 BFGS: 7779 21:53:26 -738.042658 0.0000 BFGS: 7780 21:53:26 -738.042658 0.0000 BFGS: 7781 21:53:27 -738.042658 0.0000 BFGS: 7782 21:53:27 -738.042658 0.0000 BFGS: 7783 21:53:27 -738.042658 0.0000 BFGS: 7784 21:53:28 -738.042658 0.0000 BFGS: 7785 21:53:28 -738.042658 0.0000 BFGS: 7786 21:53:28 -738.042658 0.0000 BFGS: 7787 21:53:28 -738.042658 0.0000 BFGS: 7788 21:53:29 -738.042658 0.0000 BFGS: 7789 21:53:30 -738.042658 0.0000 BFGS: 7790 21:53:30 -738.042658 0.0000 BFGS: 7791 21:53:31 -738.042658 0.0000 BFGS: 7792 21:53:31 -738.042658 0.0000 BFGS: 7793 21:53:32 -738.042658 0.0000 BFGS: 7794 21:53:32 -738.042658 0.0000 BFGS: 7795 21:53:33 -738.042658 0.0000 BFGS: 7796 21:53:34 -738.042658 0.0000 BFGS: 7797 21:53:34 -738.042658 0.0000 BFGS: 7798 21:53:35 -738.042658 0.0000 BFGS: 7799 21:53:36 -738.042658 0.0000 BFGS: 7800 21:53:37 -738.042658 0.0000 BFGS: 7801 21:53:37 -738.042658 0.0000 BFGS: 7802 21:53:38 -738.042658 0.0000 BFGS: 7803 21:53:38 -738.042658 0.0000 BFGS: 7804 21:53:39 -738.042658 0.0000 BFGS: 7805 21:53:40 -738.042658 0.0000 BFGS: 7806 21:53:41 -738.042658 0.0000 BFGS: 7807 21:53:41 -738.042658 0.0000 BFGS: 7808 21:53:42 -738.042658 0.0000 BFGS: 7809 21:53:42 -738.042658 0.0000 BFGS: 7810 21:53:43 -738.042658 0.0000 BFGS: 7811 21:53:44 -738.042658 0.0000 BFGS: 7812 21:53:45 -738.042658 0.0000 BFGS: 7813 21:53:46 -738.042658 0.0000 BFGS: 7814 21:53:47 -738.042658 0.0000 BFGS: 7815 21:53:48 -738.042658 0.0000 BFGS: 7816 21:53:49 -738.042658 0.0000 BFGS: 7817 21:53:49 -738.042658 0.0000 BFGS: 7818 21:53:50 -738.042658 0.0000 BFGS: 7819 21:53:51 -738.042658 0.0000 BFGS: 7820 21:53:51 -738.042658 0.0000 BFGS: 7821 21:53:52 -738.042658 0.0000 BFGS: 7822 21:53:53 -738.042658 0.0000 BFGS: 7823 21:53:55 -738.042658 0.0000 BFGS: 7824 21:53:56 -738.042658 0.0000 BFGS: 7825 21:53:57 -738.042658 0.0000 BFGS: 7826 21:53:57 -738.042658 0.0000 BFGS: 7827 21:53:58 -738.042658 0.0000 BFGS: 7828 21:53:58 -738.042658 0.0000 BFGS: 7829 21:53:59 -738.042658 0.0000 BFGS: 7830 21:54:00 -738.042658 0.0000 BFGS: 7831 21:54:01 -738.042658 0.0000 BFGS: 7832 21:54:02 -738.042658 0.0000 BFGS: 7833 21:54:03 -738.042658 0.0000 BFGS: 7834 21:54:03 -738.042658 0.0000 BFGS: 7835 21:54:04 -738.042658 0.0000 BFGS: 7836 21:54:05 -738.042658 0.0000 BFGS: 7837 21:54:05 -738.042658 0.0000 BFGS: 7838 21:54:06 -738.042658 0.0000 BFGS: 7839 21:54:07 -738.042658 0.0000 BFGS: 7840 21:54:07 -738.042658 0.0000 BFGS: 7841 21:54:08 -738.042658 0.0000 BFGS: 7842 21:54:09 -738.042658 0.0000 BFGS: 7843 21:54:09 -738.042658 0.0000 BFGS: 7844 21:54:10 -738.042658 0.0000 BFGS: 7845 21:54:10 -738.042658 0.0000 BFGS: 7846 21:54:10 -738.042658 0.0000 BFGS: 7847 21:54:11 -738.042658 0.0000 BFGS: 7848 21:54:11 -738.042658 0.0000 BFGS: 7849 21:54:12 -738.042658 0.0000 BFGS: 7850 21:54:13 -738.042658 0.0000 BFGS: 7851 21:54:13 -738.042658 0.0000 Minimization converged after 7851 steps. Maximum force component: 2.0433596134572547e-10 eV/Angstrom Maximum stress component: 4.095425854523535e-10 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. 0.50124601 0.25 ] [0.5 0.00124601 0.25 ] [0. 0.49875399 0.75 ] [0.5 0.99875399 0.75 ] [0.31396614 0.95774823 0.60872999] [0.68603386 0.95774823 0.89127001] [0.81396614 0.45774823 0.60872999] [0.18603386 0.45774823 0.89127001] [0.68603386 0.04225177 0.39127001] [0.31396614 0.04225177 0.10872999] [0.18603386 0.54225177 0.39127001] [0.81396614 0.54225177 0.10872999] [0.14680507 0.06556948 0.79408732] [0.85319493 0.06556948 0.70591268] [0.64680507 0.56556948 0.79408732] [0.35319493 0.56556948 0.70591268] [0.85319493 0.93443052 0.20591268] [0.14680507 0.93443052 0.29408732] [0.35319493 0.43443052 0.20591268] [0.64680507 0.43443052 0.29408732] [0.14748707 0.9324556 0.66742123] [0.85251293 0.9324556 0.83257877] [0.64748707 0.4324556 0.66742123] [0.35251293 0.4324556 0.83257877] [0.85251293 0.0675444 0.33257877] [0.14748707 0.0675444 0.16742123] [0.35251293 0.5675444 0.33257877] [0.64748707 0.5675444 0.16742123] [0.0916531 0.95803457 0.49047195] [0.9083469 0.95803457 0.00952805] [0.5916531 0.45803457 0.49047195] [0.4083469 0.45803457 0.00952805] [0.9083469 0.04196543 0.50952805] [0.0916531 0.04196543 0.99047195] [0.4083469 0.54196543 0.50952805] [0.5916531 0.54196543 0.99047195] [0.60653934 0.31729906 0.79833558] [0.39346066 0.31729906 0.70166442] [0.10653934 0.81729906 0.79833558] [0.89346066 0.81729906 0.70166442] [0.39346066 0.68270094 0.20166442] [0.60653934 0.68270094 0.29833558] [0.89346066 0.18270094 0.20166442] [0.10653934 0.18270094 0.29833558] [0.53971851 0.24620258 0.68037319] [0.46028149 0.24620258 0.81962681] [0.03971851 0.74620258 0.68037319] [0.96028149 0.74620258 0.81962681] [0.46028149 0.75379742 0.31962681] [0.53971851 0.75379742 0.18037319] [0.96028149 0.25379742 0.31962681] [0.03971851 0.25379742 0.18037319] [0.77221642 0.12645578 0.64430122] [0.22778358 0.12645578 0.85569878] [0.27221642 0.62645578 0.64430122] [0.72778358 0.62645578 0.85569878] [0.22778358 0.87354422 0.35569878] [0.77221642 0.87354422 0.14430122] [0.72778358 0.37354422 0.35569878] [0.27221642 0.37354422 0.14430122] [0.25480642 0.76670913 0.74942321] [0.74519358 0.76670913 0.75057679] [0.75480642 0.26670913 0.74942321] [0.24519358 0.26670913 0.75057679] [0.74519358 0.23329087 0.25057679] [0.25480642 0.23329087 0.24942321] [0.24519358 0.73329087 0.25057679] [0.75480642 0.73329087 0.24942321] [0.67421603 0.22453724 0.87007786] [0.32578397 0.22453724 0.62992214] [0.17421603 0.72453724 0.87007786] [0.82578397 0.72453724 0.62992214] [0.32578397 0.77546276 0.12992214] [0.67421603 0.77546276 0.37007786] [0.82578397 0.27546276 0.12992214] [0.17421603 0.27546276 0.37007786] [0.69128892 0.08795847 0.76115879] [0.30871108 0.08795847 0.73884121] [0.19128892 0.58795847 0.76115879] [0.80871108 0.58795847 0.73884121] [0.30871108 0.91204153 0.23884121] [0.69128892 0.91204153 0.26115879] [0.80871108 0.41204153 0.23884121] [0.19128892 0.41204153 0.26115879] [0.551417 0.09612198 0.60010348] [0.448583 0.09612198 0.89989652] [0.051417 0.59612198 0.60010348] [0.948583 0.59612198 0.89989652] [0.448583 0.90387802 0.39989652] [0.551417 0.90387802 0.10010348] [0.948583 0.40387802 0.39989652] [0.051417 0.40387802 0.10010348] [0.23356983 0.88008573 0.59358146] [0.76643017 0.88008573 0.90641854] [0.73356983 0.38008573 0.59358146] [0.26643017 0.38008573 0.90641854] [0.76643017 0.11991427 0.40641854] [0.23356983 0.11991427 0.09358146] [0.26643017 0.61991427 0.40641854] [0.73356983 0.61991427 0.09358146] [0.53799674 0.74229076 0.80787153] [0.46200326 0.74229076 0.69212847] [0.03799674 0.24229076 0.80787153] [0.96200326 0.24229076 0.69212847] [0.46200326 0.25770924 0.19212847] [0.53799674 0.25770924 0.30787153] [0.96200326 0.75770924 0.19212847] [0.03799674 0.75770924 0.30787153] [0.47514001 0.65410761 0.49796377] [0.52485999 0.65410761 0.00203623] [0.97514001 0.15410761 0.49796377] [0.02485999 0.15410761 0.00203623] [0.52485999 0.34589239 0.50203623] [0.47514001 0.34589239 0.99796377] [0.02485999 0.84589239 0.50203623] [0.97514001 0.84589239 0.99796377] [0.60632047 0.67617119 0.67190124] [0.39367953 0.67617119 0.82809876] [0.10632047 0.17617119 0.67190124] [0.89367953 0.17617119 0.82809876] [0.39367953 0.32382881 0.32809876] [0.60632047 0.32382881 0.17190124] [0.89367953 0.82382881 0.32809876] [0.10632047 0.82382881 0.17190124] [0.56587288 0.61092275 0.48903145] [0.43412712 0.61092275 0.01096855] [0.06587288 0.11092275 0.48903145] [0.93412712 0.11092275 0.01096855] [0.43412712 0.38907725 0.51096855] [0.56587288 0.38907725 0.98903145] [0.93412712 0.88907725 0.51096855] [0.06587288 0.88907725 0.98903145] [0.44710739 0.89297866 0.63992602] [0.55289261 0.89297866 0.86007398] [0.94710739 0.39297866 0.63992602] [0.05289261 0.39297866 0.86007398] [0.55289261 0.10702134 0.36007398] [0.44710739 0.10702134 0.13992602] [0.05289261 0.60702134 0.36007398] [0.94710739 0.60702134 0.13992602] [0.67390982 0.77923386 0.60876041] [0.32609018 0.77923386 0.89123959] [0.17390982 0.27923386 0.60876041] [0.82609018 0.27923386 0.89123959] [0.32609018 0.22076614 0.39123959] [0.67390982 0.22076614 0.10876041] [0.82609018 0.72076614 0.39123959] [0.17390982 0.72076614 0.10876041] [0.633721 0.9013129 0.72483402] [0.366279 0.9013129 0.77516598] [0.133721 0.4013129 0.72483402] [0.866279 0.4013129 0.77516598] [0.366279 0.0986871 0.27516598] [0.633721 0.0986871 0.22483402] [0.866279 0.5986871 0.27516598] [0.133721 0.5986871 0.22483402] [0.63673509 0.03456009 0.60003128] [0.36326491 0.03456009 0.89996872] [0.13673509 0.53456009 0.60003128] [0.86326491 0.53456009 0.89996872] [0.36326491 0.96543991 0.39996872] [0.63673509 0.96543991 0.10003128] [0.86326491 0.46543991 0.39996872] [0.13673509 0.46543991 0.10003128]] cellpar = Cell([[25.301060688130715, 2.214908803727597e-20, -0.025073477334238953], [1.0670361821284089e-20, 14.979985849752689, 2.600245468353608e-18], [0.732072653332749, 1.6867519190247748e-18, 9.914818921919366]]) forces = [[-7.96142012e-29 -9.38953949e-11 -1.23086606e-29] [-7.96142012e-29 -9.38953949e-11 -1.23086606e-29] [ 7.99029530e-29 9.38953949e-11 1.62193671e-29] [ 7.99029530e-29 9.38953949e-11 1.62193671e-29] [ 8.56218039e-11 -1.14578579e-11 1.37544887e-10] [-8.56218039e-11 -1.14578579e-11 -1.37544887e-10] [ 8.56218039e-11 -1.14578579e-11 1.37544887e-10] [-8.56218039e-11 -1.14578579e-11 -1.37544887e-10] [-8.56218039e-11 1.14578579e-11 -1.37544887e-10] [ 8.56218039e-11 1.14578579e-11 1.37544887e-10] [-8.56218039e-11 1.14578579e-11 -1.37544887e-10] [ 8.56218039e-11 1.14578579e-11 1.37544887e-10] [ 7.79786781e-11 -6.80306987e-11 1.81615783e-11] [-7.79786781e-11 -6.80306987e-11 -1.81615783e-11] [ 7.79786781e-11 -6.80306987e-11 1.81615783e-11] [-7.79786781e-11 -6.80306987e-11 -1.81615783e-11] [-7.79786781e-11 6.80306987e-11 -1.81615783e-11] [ 7.79786781e-11 6.80306987e-11 1.81615783e-11] [-7.79786781e-11 6.80306987e-11 -1.81615783e-11] [ 7.79786781e-11 6.80306987e-11 1.81615783e-11] [-4.44747067e-11 6.82950929e-11 8.90152266e-11] [ 4.44747067e-11 6.82950929e-11 -8.90152266e-11] [-4.44747067e-11 6.82950929e-11 8.90152266e-11] [ 4.44747067e-11 6.82950929e-11 -8.90152266e-11] [ 4.44747067e-11 -6.82950929e-11 -8.90152266e-11] [-4.44747067e-11 -6.82950929e-11 8.90152266e-11] [ 4.44747067e-11 -6.82950929e-11 -8.90152266e-11] [-4.44747067e-11 -6.82950929e-11 8.90152266e-11] [ 7.86224115e-12 6.98443388e-11 5.52474058e-11] [-7.86224115e-12 6.98443388e-11 -5.52474058e-11] [ 7.86224115e-12 6.98443388e-11 5.52474058e-11] [-7.86224115e-12 6.98443388e-11 -5.52474058e-11] [-7.86224115e-12 -6.98443388e-11 -5.52474058e-11] [ 7.86224115e-12 -6.98443388e-11 5.52474058e-11] [-7.86224115e-12 -6.98443388e-11 -5.52474058e-11] [ 7.86224115e-12 -6.98443388e-11 5.52474058e-11] [-3.02179892e-11 9.15206895e-11 -6.30112140e-11] [ 3.02179892e-11 9.15206895e-11 6.30112140e-11] [-3.02179892e-11 9.15206895e-11 -6.30112140e-11] [ 3.02179892e-11 9.15206895e-11 6.30112140e-11] [ 3.02179892e-11 -9.15206895e-11 6.30112140e-11] [-3.02179892e-11 -9.15206895e-11 -6.30112140e-11] [ 3.02179892e-11 -9.15206895e-11 6.30112140e-11] [-3.02179892e-11 -9.15206895e-11 -6.30112140e-11] [ 1.04770357e-10 1.86426543e-11 3.52672516e-11] [-1.04770357e-10 1.86426543e-11 -3.52672516e-11] [ 1.04770357e-10 1.86426543e-11 3.52672516e-11] [-1.04770357e-10 1.86426543e-11 -3.52672516e-11] [-1.04770357e-10 -1.86426543e-11 -3.52672516e-11] [ 1.04770357e-10 -1.86426543e-11 3.52672516e-11] [-1.04770357e-10 -1.86426543e-11 -3.52672516e-11] [ 1.04770357e-10 -1.86426543e-11 3.52672516e-11] [ 1.52753564e-12 6.34212938e-11 -3.31575559e-11] [-1.52753564e-12 6.34212938e-11 3.31575559e-11] [ 1.52753564e-12 6.34212938e-11 -3.31575559e-11] [-1.52753564e-12 6.34212938e-11 3.31575559e-11] [-1.52753564e-12 -6.34212938e-11 3.31575559e-11] [ 1.52753564e-12 -6.34212938e-11 -3.31575559e-11] [-1.52753564e-12 -6.34212938e-11 3.31575559e-11] [ 1.52753564e-12 -6.34212938e-11 -3.31575559e-11] [ 9.79672829e-11 -5.66308772e-11 -2.85545907e-11] [-9.79672829e-11 -5.66308772e-11 2.85545907e-11] [ 9.79672829e-11 -5.66308772e-11 -2.85545907e-11] [-9.79672829e-11 -5.66308772e-11 2.85545907e-11] [-9.79672829e-11 5.66308772e-11 2.85545907e-11] [ 9.79672829e-11 5.66308772e-11 -2.85545907e-11] [-9.79672829e-11 5.66308772e-11 2.85545907e-11] [ 9.79672829e-11 5.66308772e-11 -2.85545907e-11] [ 1.15463440e-10 -1.20497152e-10 3.10882406e-11] [-1.15463440e-10 -1.20497152e-10 -3.10882406e-11] [ 1.15463440e-10 -1.20497152e-10 3.10882406e-11] [-1.15463440e-10 -1.20497152e-10 -3.10882406e-11] [-1.15463440e-10 1.20497152e-10 -3.10882406e-11] [ 1.15463440e-10 1.20497152e-10 3.10882406e-11] [-1.15463440e-10 1.20497152e-10 -3.10882406e-11] [ 1.15463440e-10 1.20497152e-10 3.10882406e-11] [-4.71343534e-11 -6.31653753e-11 7.06535340e-12] [ 4.71343534e-11 -6.31653753e-11 -7.06535340e-12] [-4.71343534e-11 -6.31653753e-11 7.06535340e-12] [ 4.71343534e-11 -6.31653753e-11 -7.06535340e-12] [ 4.71343534e-11 6.31653753e-11 -7.06535340e-12] [-4.71343534e-11 6.31653753e-11 7.06535340e-12] [ 4.71343534e-11 6.31653753e-11 -7.06535340e-12] [-4.71343534e-11 6.31653753e-11 7.06535340e-12] [ 2.15026555e-12 1.16383083e-10 2.90659195e-12] [-2.15026555e-12 1.16383083e-10 -2.90659195e-12] [ 2.15026555e-12 1.16383083e-10 2.90659195e-12] [-2.15026555e-12 1.16383083e-10 -2.90659195e-12] [-2.15026555e-12 -1.16383083e-10 -2.90659195e-12] [ 2.15026555e-12 -1.16383083e-10 2.90659195e-12] [-2.15026555e-12 -1.16383083e-10 -2.90659195e-12] [ 2.15026555e-12 -1.16383083e-10 2.90659195e-12] [ 1.56343579e-10 -4.65387451e-11 1.21499099e-11] [-1.56343579e-10 -4.65387451e-11 -1.21499099e-11] [ 1.56343579e-10 -4.65387451e-11 1.21499099e-11] [-1.56343579e-10 -4.65387451e-11 -1.21499099e-11] [-1.56343579e-10 4.65387451e-11 -1.21499099e-11] [ 1.56343579e-10 4.65387451e-11 1.21499099e-11] [-1.56343579e-10 4.65387451e-11 -1.21499099e-11] [ 1.56343579e-10 4.65387451e-11 1.21499099e-11] [ 7.98542833e-11 9.93978587e-11 -4.13881410e-13] [-7.98542833e-11 9.93978587e-11 4.13881410e-13] [ 7.98542833e-11 9.93978587e-11 -4.13881410e-13] [-7.98542833e-11 9.93978587e-11 4.13881410e-13] [-7.98542833e-11 -9.93978587e-11 4.13881410e-13] [ 7.98542833e-11 -9.93978587e-11 -4.13881410e-13] [-7.98542833e-11 -9.93978587e-11 4.13881410e-13] [ 7.98542833e-11 -9.93978587e-11 -4.13881410e-13] [-7.00452959e-13 1.19312439e-10 7.34211527e-11] [ 7.00452959e-13 1.19312439e-10 -7.34211527e-11] [-7.00452959e-13 1.19312439e-10 7.34211527e-11] [ 7.00452959e-13 1.19312439e-10 -7.34211527e-11] [ 7.00452959e-13 -1.19312439e-10 -7.34211527e-11] [-7.00452959e-13 -1.19312439e-10 7.34211527e-11] [ 7.00452959e-13 -1.19312439e-10 -7.34211527e-11] [-7.00452959e-13 -1.19312439e-10 7.34211527e-11] [-7.78621626e-11 -8.55940427e-12 2.52738275e-11] [ 7.78621626e-11 -8.55940427e-12 -2.52738275e-11] [-7.78621626e-11 -8.55940427e-12 2.52738275e-11] [ 7.78621626e-11 -8.55940427e-12 -2.52738275e-11] [ 7.78621626e-11 8.55940427e-12 -2.52738275e-11] [-7.78621626e-11 8.55940427e-12 2.52738275e-11] [ 7.78621626e-11 8.55940427e-12 -2.52738275e-11] [-7.78621626e-11 8.55940427e-12 2.52738275e-11] [ 2.97474305e-11 -8.21660934e-11 -6.28878265e-11] [-2.97474305e-11 -8.21660934e-11 6.28878265e-11] [ 2.97474305e-11 -8.21660934e-11 -6.28878265e-11] [-2.97474305e-11 -8.21660934e-11 6.28878265e-11] [-2.97474305e-11 8.21660934e-11 6.28878265e-11] [ 2.97474305e-11 8.21660934e-11 -6.28878265e-11] [-2.97474305e-11 8.21660934e-11 6.28878265e-11] [ 2.97474305e-11 8.21660934e-11 -6.28878265e-11] [ 1.12278683e-10 5.69434376e-11 -7.33378103e-11] [-1.12278683e-10 5.69434376e-11 7.33378103e-11] [ 1.12278683e-10 5.69434376e-11 -7.33378103e-11] [-1.12278683e-10 5.69434376e-11 7.33378103e-11] [-1.12278683e-10 -5.69434376e-11 7.33378103e-11] [ 1.12278683e-10 -5.69434376e-11 -7.33378103e-11] [-1.12278683e-10 -5.69434376e-11 7.33378103e-11] [ 1.12278683e-10 -5.69434376e-11 -7.33378103e-11] [-5.32251450e-11 -2.25410595e-11 -1.48514933e-10] [ 5.32251450e-11 -2.25410595e-11 1.48514933e-10] [-5.32251450e-11 -2.25410595e-11 -1.48514933e-10] [ 5.32251450e-11 -2.25410595e-11 1.48514933e-10] [ 5.32251450e-11 2.25410595e-11 1.48514933e-10] [-5.32251450e-11 2.25410595e-11 -1.48514933e-10] [ 5.32251450e-11 2.25410595e-11 1.48514933e-10] [-5.32251450e-11 2.25410595e-11 -1.48514933e-10] [-4.93626476e-11 -2.97825070e-11 -1.47677516e-10] [ 4.93626476e-11 -2.97825070e-11 1.47677516e-10] [-4.93626476e-11 -2.97825070e-11 -1.47677516e-10] [ 4.93626476e-11 -2.97825070e-11 1.47677516e-10] [ 4.93626476e-11 2.97825070e-11 1.47677516e-10] [-4.93626476e-11 2.97825070e-11 -1.47677516e-10] [ 4.93626476e-11 2.97825070e-11 1.47677516e-10] [-4.93626476e-11 2.97825070e-11 -1.47677516e-10] [-7.37349553e-11 -2.04335961e-10 -8.20509429e-11] [ 7.37349553e-11 -2.04335961e-10 8.20509429e-11] [-7.37349553e-11 -2.04335961e-10 -8.20509429e-11] [ 7.37349553e-11 -2.04335961e-10 8.20509429e-11] [ 7.37349553e-11 2.04335961e-10 8.20509429e-11] [-7.37349553e-11 2.04335961e-10 -8.20509429e-11] [ 7.37349553e-11 2.04335961e-10 8.20509429e-11] [-7.37349553e-11 2.04335961e-10 -8.20509429e-11]] stress = [ 4.09542585e-10 -2.79000784e-10 -1.21146187e-10 -9.67559725e-32 1.40010535e-10 -3.61820595e-31] energy per atom = -4.50026010692821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0