element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP84_10_i4m3n10o_7o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', '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', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.2304', '0.56199443', '0.82587457', '105.9394', '0.75170035', '0.21556713', '0.64786681', '0.40301867', '0.39671244', '0.10633634', '0.0072051833', '0.11256226', '0.32852543', '0.41257573', '0.62199539', '0.25593437', '0.21573968', '0.92663575', '0.237792', '0.38521248', '0.28897077', '0.46212573', '0.32017794', '0.78669083', '0.25041494', '0.10766276', '0.77151708', '0.86579596', '0.32364324', '0.76048633', '0.63861712', '0.17262042', '0.71397819', '0.69599076', '0.16299929', '0.21355891', '0.48833224', '0.15774796', '0.28471863', '0.2816605', '0.18000525', '0.27279029', '0.078827899', '0.0046519917', '0.24148892', '0.33805941', '0.50047909', '0.2292439', '0.66037839', '0.10974035', '0.18433328', '0.3596264', '0.21837318', '0.81614252', '0.61683395', '0.4051281', '0.31458579', '0.59536731', '0.40230694', '0.81682647', '0.36178853', '0.2276838', '0.31706598', '0.20693573', '0.098145849', '0.81292078', '0.98749518', '0.91307531', '0.68555502', '0.25327536'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.75170035 0. ] [0.35213319 0. 0.21556713] [0.60328756 0. 0.40301867] [0.99279482 0. 0.10633634] [0.67147457 0. 0.11256226] [0.37800461 0.5 0.41257573] [0.78426032 0.5 0.25593437] [0.762208 0.5 0.92663575] [0.53787427 0.28897077 0.38521248] [0.74958506 0.78669083 0.32017794] [0.13420404 0.77151708 0.10766276] [0.36138288 0.76048633 0.32364324] [0.30400924 0.71397819 0.17262042] [0.51166776 0.21355891 0.16299929] [0.7183395 0.28471863 0.15774796] [0.9211721 0.27279029 0.18000525] [0.66194059 0.24148892 0.00465199] [0.33962161 0.2292439 0.50047909] [0.6403736 0.18433328 0.10974035] [0.38316605 0.81614252 0.21837318] [0.40463269 0.31458579 0.4051281 ] [0.63821147 0.81682647 0.40230694] [0.79306427 0.31706598 0.2276838 ] [0.01250482 0.81292078 0.09814585] [0.74672464 0.68555502 0.91307531]] spacegroup = 10 cell = [[12.5784, 0, 0], [0, 8.5594, 0], [4.1825801337271, 0, 14.644832111873]] ========================================= Step Time Energy fmax BFGS: 0 20:09:33 -1618.816115 3.115994 BFGS: 1 20:09:34 -1621.374129 1.120668 BFGS: 2 20:09:34 -1622.019339 0.828180 BFGS: 3 20:09:36 -1622.508071 0.648748 BFGS: 4 20:09:37 -1622.665070 0.401848 BFGS: 5 20:09:39 -1622.737068 0.301306 BFGS: 6 20:09:41 -1622.781634 0.305450 BFGS: 7 20:09:42 -1622.822485 0.257283 BFGS: 8 20:09:43 -1622.847591 0.246789 BFGS: 9 20:09:43 -1622.864696 0.167959 BFGS: 10 20:09:44 -1622.877122 0.167603 BFGS: 11 20:09:45 -1622.889865 0.152750 BFGS: 12 20:09:46 -1622.903396 0.157653 BFGS: 13 20:09:47 -1622.914869 0.161473 BFGS: 14 20:09:49 -1622.925676 0.166054 BFGS: 15 20:09:49 -1622.936206 0.189274 BFGS: 16 20:09:50 -1622.950483 0.191145 BFGS: 17 20:09:50 -1622.962060 0.170146 BFGS: 18 20:09:53 -1622.977455 0.167464 BFGS: 19 20:09:55 -1622.992758 0.175316 BFGS: 20 20:09:56 -1623.005563 0.169491 BFGS: 21 20:09:57 -1623.022233 0.166648 BFGS: 22 20:09:57 -1623.037357 0.174920 BFGS: 23 20:09:58 -1623.050835 0.188932 BFGS: 24 20:09:58 -1623.060261 0.184541 BFGS: 25 20:09:59 -1623.068576 0.162778 BFGS: 26 20:10:01 -1623.077089 0.139669 BFGS: 27 20:10:03 -1623.086180 0.129740 BFGS: 28 20:10:04 -1623.096101 0.129359 BFGS: 29 20:10:05 -1623.104276 0.122945 BFGS: 30 20:10:05 -1623.112730 0.112663 BFGS: 31 20:10:06 -1623.118869 0.102737 BFGS: 32 20:10:08 -1623.125200 0.129014 BFGS: 33 20:10:08 -1623.131193 0.137458 BFGS: 34 20:10:09 -1623.139057 0.111380 BFGS: 35 20:10:10 -1623.146889 0.128534 BFGS: 36 20:10:11 -1623.155562 0.126222 BFGS: 37 20:10:11 -1623.163257 0.167491 BFGS: 38 20:10:12 -1623.171389 0.170218 BFGS: 39 20:10:13 -1623.177363 0.137302 BFGS: 40 20:10:14 -1623.183410 0.113418 BFGS: 41 20:10:14 -1623.187977 0.111935 BFGS: 42 20:10:15 -1623.188850 0.114687 BFGS: 43 20:10:16 -1623.192024 0.071033 BFGS: 44 20:10:16 -1623.195231 0.074572 BFGS: 45 20:10:17 -1623.197583 0.064263 BFGS: 46 20:10:17 -1623.199407 0.066385 BFGS: 47 20:10:18 -1623.202004 0.067123 BFGS: 48 20:10:19 -1623.203713 0.054824 BFGS: 49 20:10:19 -1623.207522 0.061283 BFGS: 50 20:10:20 -1623.209465 0.079351 BFGS: 51 20:10:20 -1623.212613 0.080625 BFGS: 52 20:10:21 -1623.216147 0.080336 BFGS: 53 20:10:21 -1623.217998 0.077371 BFGS: 54 20:10:22 -1623.218235 0.062537 BFGS: 55 20:10:22 -1623.219486 0.049201 BFGS: 56 20:10:23 -1623.219935 0.047682 BFGS: 57 20:10:23 -1623.221668 0.033572 BFGS: 58 20:10:24 -1623.222042 0.032905 BFGS: 59 20:10:24 -1623.222062 0.031147 BFGS: 60 20:10:25 -1623.223423 0.032848 BFGS: 61 20:10:25 -1623.224891 0.033783 BFGS: 62 20:10:26 -1623.225631 0.035356 BFGS: 63 20:10:26 -1623.226080 0.034020 BFGS: 64 20:10:27 -1623.226554 0.028121 BFGS: 65 20:10:27 -1623.226939 0.022826 BFGS: 66 20:10:28 -1623.228737 0.021809 BFGS: 67 20:10:28 -1623.229156 0.021547 BFGS: 68 20:10:29 -1623.229433 0.025064 BFGS: 69 20:10:29 -1623.230385 0.022586 BFGS: 70 20:10:30 -1623.230010 0.019653 BFGS: 71 20:10:30 -1623.230800 0.019068 BFGS: 72 20:10:31 -1623.231645 0.019506 BFGS: 73 20:10:31 -1623.231818 0.020511 BFGS: 74 20:10:32 -1623.231979 0.015207 BFGS: 75 20:10:32 -1623.232171 0.016214 BFGS: 76 20:10:33 -1623.232337 0.016249 BFGS: 77 20:10:33 -1623.232440 0.013283 BFGS: 78 20:10:34 -1623.232536 0.012719 BFGS: 79 20:10:34 -1623.232704 0.016514 BFGS: 80 20:10:35 -1623.232199 0.020955 BFGS: 81 20:10:36 -1623.232356 0.021024 BFGS: 82 20:10:37 -1623.232503 0.016093 BFGS: 83 20:10:39 -1623.232665 0.018518 BFGS: 84 20:10:40 -1623.232543 0.021278 BFGS: 85 20:10:40 -1623.232779 0.020294 BFGS: 86 20:10:40 -1623.233006 0.017242 BFGS: 87 20:10:41 -1623.233098 0.013013 BFGS: 88 20:10:41 -1623.233166 0.009136 BFGS: 89 20:10:41 -1623.233183 0.008702 BFGS: 90 20:10:42 -1623.233840 0.008007 BFGS: 91 20:10:43 -1623.233851 0.007150 BFGS: 92 20:10:43 -1623.233319 0.007178 BFGS: 93 20:10:44 -1623.233345 0.006386 BFGS: 94 20:10:45 -1623.233365 0.007398 BFGS: 95 20:10:45 -1623.233407 0.010063 BFGS: 96 20:10:47 -1623.233498 0.011294 BFGS: 97 20:10:48 -1623.233548 0.009233 BFGS: 98 20:10:50 -1623.233553 0.008594 BFGS: 99 20:10:51 -1623.233041 0.007802 BFGS: 100 20:10:52 -1623.233080 0.008085 BFGS: 101 20:10:52 -1623.233161 0.011414 BFGS: 102 20:10:53 -1623.233151 0.011822 BFGS: 103 20:10:54 -1623.233183 0.009055 BFGS: 104 20:10:55 -1623.233232 0.008000 BFGS: 105 20:10:55 -1623.233345 0.007004 BFGS: 106 20:10:57 -1623.233418 0.007136 BFGS: 107 20:11:00 -1623.233440 0.006203 BFGS: 108 20:11:04 -1623.233499 0.006422 BFGS: 109 20:11:04 -1623.233535 0.005108 BFGS: 110 20:11:06 -1623.233552 0.006740 BFGS: 111 20:11:08 -1623.233579 0.007152 BFGS: 112 20:11:11 -1623.233640 0.005902 BFGS: 113 20:11:12 -1623.233650 0.004779 BFGS: 114 20:11:12 -1623.233659 0.005033 BFGS: 115 20:11:13 -1623.233697 0.004107 BFGS: 116 20:11:13 -1623.233697 0.003904 BFGS: 117 20:11:14 -1623.233700 0.003723 BFGS: 118 20:11:16 -1623.233699 0.003596 BFGS: 119 20:11:17 -1623.233702 0.003500 BFGS: 120 20:11:19 -1623.233697 0.003408 BFGS: 121 20:11:20 -1623.233699 0.003896 BFGS: 122 20:11:20 -1623.233705 0.004038 BFGS: 123 20:11:21 -1623.233709 0.003246 BFGS: 124 20:11:22 -1623.234288 0.003372 BFGS: 125 20:11:22 -1623.234396 0.004276 BFGS: 126 20:11:23 -1623.234258 0.004109 BFGS: 127 20:11:24 -1623.234317 0.003223 BFGS: 128 20:11:25 -1623.234283 0.002064 BFGS: 129 20:11:26 -1623.234285 0.001724 BFGS: 130 20:11:27 -1623.234857 0.001440 BFGS: 131 20:11:28 -1623.234882 0.001504 BFGS: 132 20:11:29 -1623.234845 0.001445 BFGS: 133 20:11:30 -1623.234848 0.001688 BFGS: 134 20:11:30 -1623.234173 0.001986 BFGS: 135 20:11:31 -1623.234248 0.002167 BFGS: 136 20:11:32 -1623.234237 0.002241 BFGS: 137 20:11:32 -1623.234298 0.002112 BFGS: 138 20:11:33 -1623.234271 0.002008 BFGS: 139 20:11:34 -1623.234290 0.001605 BFGS: 140 20:11:35 -1623.234295 0.001384 BFGS: 141 20:11:35 -1623.234298 0.001353 BFGS: 142 20:11:36 -1623.234347 0.000997 BFGS: 143 20:11:36 -1623.234341 0.001005 BFGS: 144 20:11:37 -1623.234465 0.001025 BFGS: 145 20:11:37 -1623.234452 0.000998 BFGS: 146 20:11:38 -1623.234277 0.001002 BFGS: 147 20:11:38 -1623.234336 0.001004 BFGS: 148 20:11:39 -1623.234300 0.001028 BFGS: 149 20:11:39 -1623.234341 0.000977 BFGS: 150 20:11:40 -1623.234302 0.001177 BFGS: 151 20:11:40 -1623.234290 0.001750 BFGS: 152 20:11:41 -1623.234290 0.001869 BFGS: 153 20:11:41 -1623.234299 0.002386 BFGS: 154 20:11:42 -1623.234470 0.002120 BFGS: 155 20:11:42 -1623.234313 0.001335 BFGS: 156 20:11:43 -1623.234344 0.001236 BFGS: 157 20:11:43 -1623.234479 0.000825 BFGS: 158 20:11:44 -1623.234304 0.000583 BFGS: 159 20:11:45 -1623.234300 0.000361 BFGS: 160 20:11:45 -1623.234291 0.000357 BFGS: 161 20:11:46 -1623.234302 0.000323 BFGS: 162 20:11:46 -1623.234308 0.000292 BFGS: 163 20:11:47 -1623.234300 0.000324 BFGS: 164 20:11:47 -1623.234307 0.000398 BFGS: 165 20:11:48 -1623.234354 0.000508 BFGS: 166 20:11:48 -1623.234300 0.000660 BFGS: 167 20:11:49 -1623.234313 0.000634 BFGS: 168 20:11:49 -1623.234347 0.000391 BFGS: 169 20:11:50 -1623.234302 0.000233 BFGS: 170 20:11:50 -1623.234304 0.000222 BFGS: 171 20:11:51 -1623.234301 0.000207 BFGS: 172 20:11:51 -1623.234309 0.000302 BFGS: 173 20:11:51 -1623.234305 0.000603 BFGS: 174 20:11:52 -1623.234306 0.000926 BFGS: 175 20:11:52 -1623.234298 0.001233 BFGS: 176 20:11:53 -1623.233728 0.001328 BFGS: 177 20:11:54 -1623.233740 0.001499 BFGS: 178 20:11:55 -1623.233715 0.001115 BFGS: 179 20:11:56 -1623.233722 0.000648 BFGS: 180 20:11:56 -1623.233725 0.000491 BFGS: 181 20:11:57 -1623.233694 0.000373 BFGS: 182 20:11:58 -1623.233716 0.000194 BFGS: 183 20:11:59 -1623.233704 0.000183 BFGS: 184 20:12:00 -1623.233746 0.000186 BFGS: 185 20:12:00 -1623.233714 0.000175 BFGS: 186 20:12:01 -1623.233709 0.000176 BFGS: 187 20:12:02 -1623.233745 0.000161 BFGS: 188 20:12:03 -1623.233717 0.000185 BFGS: 189 20:12:04 -1623.233708 0.000185 BFGS: 190 20:12:05 -1623.233705 0.000339 BFGS: 191 20:12:06 -1623.233703 0.000435 BFGS: 192 20:12:06 -1623.233713 0.000519 BFGS: 193 20:12:07 -1623.233725 0.000500 BFGS: 194 20:12:08 -1623.233707 0.000520 BFGS: 195 20:12:09 -1623.233714 0.000449 BFGS: 196 20:12:10 -1623.233719 0.000320 BFGS: 197 20:12:11 -1623.233761 0.000100 BFGS: 198 20:12:12 -1623.233719 0.000191 BFGS: 199 20:12:13 -1623.233725 0.000119 BFGS: 200 20:12:14 -1623.233725 0.000067 BFGS: 201 20:12:15 -1623.233719 0.000031 BFGS: 202 20:12:15 -1623.233710 0.000032 BFGS: 203 20:12:16 -1623.233755 0.000193 BFGS: 204 20:12:16 -1623.233726 0.000095 BFGS: 205 20:12:17 -1623.233723 0.000048 BFGS: 206 20:12:18 -1623.233711 0.000032 BFGS: 207 20:12:18 -1623.233722 0.000034 BFGS: 208 20:12:19 -1623.233726 0.000065 BFGS: 209 20:12:21 -1623.233728 0.000095 BFGS: 210 20:12:23 -1623.233723 0.000094 BFGS: 211 20:12:24 -1623.233764 0.000146 BFGS: 212 20:12:26 -1623.233756 0.000108 BFGS: 213 20:12:26 -1623.233716 0.000066 BFGS: 214 20:12:27 -1623.233719 0.000058 BFGS: 215 20:12:28 -1623.233717 0.000046 BFGS: 216 20:12:29 -1623.233858 0.000118 BFGS: 217 20:12:29 -1623.233706 0.000028 BFGS: 218 20:12:30 -1623.233731 0.000031 BFGS: 219 20:12:31 -1623.233716 0.000015 BFGS: 220 20:12:32 -1623.233730 0.000011 BFGS: 221 20:12:32 -1623.233722 0.000008 BFGS: 222 20:12:33 -1623.233718 0.000007 BFGS: 223 20:12:34 -1623.233706 0.000008 BFGS: 224 20:12:35 -1623.233718 0.000007 BFGS: 225 20:12:36 -1623.233718 0.000003 BFGS: 226 20:12:37 -1623.233725 0.000002 BFGS: 227 20:12:38 -1623.233720 0.000001 BFGS: 228 20:12:39 -1623.233717 0.000000 BFGS: 229 20:12:39 -1623.233717 0.000001 BFGS: 230 20:12:40 -1623.233724 0.000001 BFGS: 231 20:12:41 -1623.233722 0.000002 BFGS: 232 20:12:42 -1623.233716 0.000001 BFGS: 233 20:12:43 -1623.233724 0.000002 BFGS: 234 20:12:44 -1623.233716 0.000001 BFGS: 235 20:12:45 -1623.233723 0.000001 BFGS: 236 20:12:46 -1623.233716 0.000001 BFGS: 237 20:12:47 -1623.233760 0.000158 BFGS: 238 20:12:48 -1623.233732 0.000015 BFGS: 239 20:12:49 -1623.233765 0.000157 BFGS: 240 20:12:50 -1623.233707 0.000010 BFGS: 241 20:12:51 -1623.233724 0.000003 BFGS: 242 20:12:52 -1623.233719 0.000003 BFGS: 243 20:12:52 -1623.233715 0.000003 BFGS: 244 20:12:53 -1623.233711 0.000003 BFGS: 245 20:12:53 -1623.233751 0.000155 BFGS: 246 20:12:54 -1623.233709 0.000030 BFGS: 247 20:12:55 -1623.233703 0.000003 BFGS: 248 20:12:55 -1623.233710 0.000002 BFGS: 249 20:12:56 -1623.233710 0.000002 BFGS: 250 20:12:56 -1623.233712 0.000002 BFGS: 251 20:12:56 -1623.233710 0.000002 BFGS: 252 20:12:57 -1623.233717 0.000003 BFGS: 253 20:12:57 -1623.233761 0.000155 BFGS: 254 20:12:58 -1623.233754 0.000155 BFGS: 255 20:12:58 -1623.233735 0.000003 BFGS: 256 20:12:58 -1623.233722 0.000002 BFGS: 257 20:12:59 -1623.233713 0.000002 BFGS: 258 20:12:59 -1623.233710 0.000003 BFGS: 259 20:13:00 -1623.233710 0.000003 BFGS: 260 20:13:00 -1623.233722 0.000004 BFGS: 261 20:13:01 -1623.233761 0.000155 BFGS: 262 20:13:01 -1623.233727 0.000015 BFGS: 263 20:13:01 -1623.233710 0.000002 BFGS: 264 20:13:02 -1623.233724 0.000003 BFGS: 265 20:13:02 -1623.233717 0.000002 BFGS: 266 20:13:03 -1623.233751 0.000154 BFGS: 267 20:13:03 -1623.233709 0.000003 BFGS: 268 20:13:03 -1623.233757 0.000155 BFGS: 269 20:13:04 -1623.233713 0.000002 BFGS: 270 20:13:04 -1623.233726 0.000002 BFGS: 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-1623.233726 0.000027 BFGS: 1999 20:43:59 -1623.233723 0.000027 BFGS: 2000 20:44:00 -1623.233724 0.000027 BFGS: 2001 20:44:00 -1623.233889 0.000095 BFGS: 2002 20:44:01 -1623.233723 0.000027 BFGS: 2003 20:44:01 -1623.233721 0.000027 BFGS: 2004 20:44:02 -1623.233724 0.000027 BFGS: 2005 20:44:02 -1623.233722 0.000027 BFGS: 2006 20:44:02 -1623.233724 0.000027 BFGS: 2007 20:44:03 -1623.233722 0.000027 BFGS: 2008 20:44:03 -1623.233764 0.000133 BFGS: 2009 20:44:04 -1623.233764 0.000133 BFGS: 2010 20:44:04 -1623.233723 0.000027 BFGS: 2011 20:44:05 -1623.233724 0.000027 BFGS: 2012 20:44:05 -1623.233723 0.000027 BFGS: 2013 20:44:06 -1623.233721 0.000027 BFGS: 2014 20:44:06 -1623.233765 0.000133 BFGS: 2015 20:44:06 -1623.233764 0.000133 BFGS: 2016 20:44:07 -1623.233726 0.000027 BFGS: 2017 20:44:07 -1623.233723 0.000027 BFGS: 2018 20:44:08 -1623.233887 0.000095 BFGS: 2019 20:44:08 -1623.233766 0.000133 BFGS: 2020 20:44:09 -1623.233728 0.000027 BFGS: 2021 20:44:10 -1623.233723 0.000027 BFGS: 2022 20:44:12 -1623.233723 0.000027 BFGS: 2023 20:44:14 -1623.233723 0.000027 BFGS: 2024 20:44:16 -1623.233726 0.000027 BFGS: 2025 20:44:18 -1623.233722 0.000027 BFGS: 2026 20:44:19 -1623.233723 0.000027 BFGS: 2027 20:44:22 -1623.233720 0.000027 BFGS: 2028 20:44:24 -1623.233729 0.000028 BFGS: 2029 20:44:26 -1623.233760 0.000133 BFGS: 2030 20:44:28 -1623.233765 0.000133 BFGS: 2031 20:44:31 -1623.233723 0.000027 BFGS: 2032 20:44:32 -1623.233726 0.000028 BFGS: 2033 20:44:33 -1623.233722 0.000027 BFGS: 2034 20:44:33 -1623.233723 0.000027 BFGS: 2035 20:44:33 -1623.233723 0.000027 BFGS: 2036 20:44:34 -1623.233765 0.000133 BFGS: 2037 20:44:35 -1623.233727 0.000027 BFGS: 2038 20:44:36 -1623.233721 0.000027 BFGS: 2039 20:44:37 -1623.233721 0.000027 BFGS: 2040 20:44:38 -1623.233725 0.000027 BFGS: 2041 20:44:39 -1623.233723 0.000027 BFGS: 2042 20:44:40 -1623.233866 0.000119 BFGS: 2043 20:44:42 -1623.233769 0.000133 BFGS: 2044 20:44:44 -1623.233725 0.000027 BFGS: 2045 20:44:46 -1623.233725 0.000027 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0.000025 BFGS: 9955 22:30:19 -1623.233725 0.000024 BFGS: 9956 22:30:20 -1623.233727 0.000025 BFGS: 9957 22:30:21 -1623.233763 0.000135 BFGS: 9958 22:30:23 -1623.233733 0.000025 BFGS: 9959 22:30:24 -1623.233725 0.000024 BFGS: 9960 22:30:24 -1623.233729 0.000025 BFGS: 9961 22:30:25 -1623.233762 0.000135 BFGS: 9962 22:30:26 -1623.233729 0.000025 BFGS: 9963 22:30:27 -1623.233727 0.000024 BFGS: 9964 22:30:28 -1623.233733 0.000025 BFGS: 9965 22:30:30 -1623.233721 0.000025 BFGS: 9966 22:30:31 -1623.233768 0.000135 BFGS: 9967 22:30:32 -1623.233724 0.000025 BFGS: 9968 22:30:34 -1623.233730 0.000025 BFGS: 9969 22:30:35 -1623.233727 0.000024 BFGS: 9970 22:30:35 -1623.233728 0.000025 BFGS: 9971 22:30:36 -1623.233726 0.000025 BFGS: 9972 22:30:37 -1623.233768 0.000135 BFGS: 9973 22:30:37 -1623.233727 0.000024 BFGS: 9974 22:30:38 -1623.233769 0.000135 BFGS: 9975 22:30:39 -1623.233724 0.000025 BFGS: 9976 22:30:40 -1623.233729 0.000025 BFGS: 9977 22:30:42 -1623.233869 0.000122 BFGS: 9978 22:30:43 -1623.233734 0.000024 BFGS: 9979 22:30:43 -1623.233725 0.000024 BFGS: 9980 22:30:44 -1623.233726 0.000024 BFGS: 9981 22:30:44 -1623.233771 0.000135 BFGS: 9982 22:30:44 -1623.233723 0.000025 BFGS: 9983 22:30:44 -1623.233728 0.000025 BFGS: 9984 22:30:44 -1623.233728 0.000024 BFGS: 9985 22:30:44 -1623.233731 0.000025 BFGS: 9986 22:30:45 -1623.233764 0.000136 BFGS: 9987 22:30:45 -1623.233730 0.000025 BFGS: 9988 22:30:45 -1623.233723 0.000025 BFGS: 9989 22:30:45 -1623.233774 0.000135 BFGS: 9990 22:30:45 -1623.233765 0.000136 BFGS: 9991 22:30:45 -1623.233729 0.000025 BFGS: 9992 22:30:45 -1623.233725 0.000025 BFGS: 9993 22:30:46 -1623.233769 0.000135 BFGS: 9994 22:30:46 -1623.233726 0.000024 BFGS: 9995 22:30:47 -1623.233729 0.000025 BFGS: 9996 22:30:47 -1623.233728 0.000024 BFGS: 9997 22:30:47 -1623.233726 0.000025 BFGS: 9998 22:30:47 -1623.233723 0.000024 BFGS: 9999 22:30:48 -1623.233728 0.000025 BFGS: 10000 22:30:48 -1623.233728 0.000025 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.1712366095702874e-05 eV/Angstrom Maximum stress component: 1.9417756349488187e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', '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 = [[0.00000000e+00 7.80958781e-01 1.77149432e-33] [0.00000000e+00 2.19041219e-01 3.02717117e-32] [3.75461441e-01 1.24090972e-32 2.30620848e-01] [6.24538559e-01 0.00000000e+00 7.69379152e-01] [6.49204160e-01 0.00000000e+00 4.03186998e-01] [3.50795840e-01 0.00000000e+00 5.96813002e-01] [3.11265257e-02 1.55669678e-34 1.03903770e-01] [9.68873474e-01 0.00000000e+00 8.96096230e-01] [6.56166198e-01 1.03409143e-32 1.09737773e-01] [3.43833802e-01 4.44770508e-33 8.90262227e-01] [4.19873797e-01 5.00000000e-01 4.06667371e-01] [5.80126203e-01 5.00000000e-01 5.93332629e-01] [8.03854013e-01 5.00000000e-01 2.24654697e-01] [1.96145987e-01 5.00000000e-01 7.75345303e-01] [7.31131875e-01 5.00000000e-01 9.17625557e-01] [2.68868125e-01 5.00000000e-01 8.23744427e-02] [5.37419274e-01 2.47039824e-01 3.87342798e-01] [4.62580726e-01 2.47039824e-01 6.12657202e-01] [4.62580726e-01 7.52960176e-01 6.12657202e-01] [5.37419274e-01 7.52960176e-01 3.87342798e-01] [7.49389890e-01 7.53336366e-01 3.20518316e-01] [2.50610110e-01 7.53336366e-01 6.79481684e-01] [2.50610110e-01 2.46663634e-01 6.79481684e-01] [7.49389890e-01 2.46663634e-01 3.20518316e-01] [1.37771989e-01 7.39043610e-01 9.84052143e-02] [8.62228011e-01 7.39043610e-01 9.01594786e-01] [8.62228011e-01 2.60956390e-01 9.01594786e-01] [1.37771989e-01 2.60956390e-01 9.84052143e-02] [3.70260305e-01 7.40136577e-01 3.20271634e-01] [6.29739695e-01 7.40136577e-01 6.79728366e-01] [6.29739695e-01 2.59863423e-01 6.79728366e-01] [3.70260305e-01 2.59863423e-01 3.20271634e-01] [3.08686642e-01 7.47798875e-01 1.66452182e-01] [6.91313358e-01 7.47798875e-01 8.33547818e-01] [6.91313358e-01 2.52201125e-01 8.33547818e-01] [3.08686642e-01 2.52201125e-01 1.66452182e-01] [5.13639368e-01 2.17195902e-01 1.65300848e-01] [4.86360632e-01 2.17195902e-01 8.34699152e-01] [4.86360632e-01 7.82804098e-01 8.34699152e-01] [5.13639368e-01 7.82804098e-01 1.65300848e-01] [7.21443588e-01 2.62485324e-01 1.60589620e-01] [2.78556412e-01 2.62485324e-01 8.39410380e-01] [2.78556412e-01 7.37514676e-01 8.39410380e-01] [7.21443588e-01 7.37514676e-01 1.60589620e-01] [9.21397448e-01 2.49262114e-01 1.73786910e-01] [7.86025522e-02 2.49262114e-01 8.26213090e-01] [7.86025522e-02 7.50737886e-01 8.26213090e-01] [9.21397448e-01 7.50737886e-01 1.73786910e-01] [6.66268359e-01 2.45501513e-01 8.70979150e-03] [3.33731641e-01 2.45501513e-01 9.91290208e-01] [3.33731641e-01 7.54498487e-01 9.91290208e-01] [6.66268359e-01 7.54498487e-01 8.70979150e-03] [3.46716514e-01 2.49402299e-01 4.99885484e-01] [6.53283486e-01 2.49402299e-01 5.00114516e-01] [6.53283486e-01 7.50597701e-01 5.00114516e-01] [3.46716514e-01 7.50597701e-01 4.99885484e-01] [6.38910769e-01 1.84603313e-01 1.10658652e-01] [3.61089231e-01 1.84603313e-01 8.89341348e-01] [3.61089231e-01 8.15396687e-01 8.89341348e-01] [6.38910769e-01 8.15396687e-01 1.10658652e-01] [3.87747725e-01 8.15363875e-01 2.22199358e-01] [6.12252275e-01 8.15363875e-01 7.77800642e-01] [6.12252275e-01 1.84636125e-01 7.77800642e-01] [3.87747725e-01 1.84636125e-01 2.22199358e-01] [4.14490244e-01 3.15379067e-01 4.03015661e-01] [5.85509756e-01 3.15379067e-01 5.96984339e-01] [5.85509756e-01 6.84620933e-01 5.96984339e-01] [4.14490244e-01 6.84620933e-01 4.03015661e-01] [6.51908445e-01 8.15028427e-01 4.02408799e-01] [3.48091555e-01 8.15028427e-01 5.97591201e-01] [3.48091555e-01 1.84971573e-01 5.97591201e-01] [6.51908445e-01 1.84971573e-01 4.02408799e-01] [8.01452750e-01 3.15583970e-01 2.21145893e-01] [1.98547250e-01 3.15583970e-01 7.78854107e-01] [1.98547250e-01 6.84416030e-01 7.78854107e-01] [8.01452750e-01 6.84416030e-01 2.21145893e-01] [2.35265634e-02 8.15155237e-01 9.64401803e-02] [9.76473437e-01 8.15155237e-01 9.03559820e-01] [9.76473437e-01 1.84844763e-01 9.03559820e-01] [2.35265634e-02 1.84844763e-01 9.64401803e-02] [7.37742013e-01 6.84265892e-01 9.13748446e-01] [2.62257987e-01 6.84265892e-01 8.62515536e-02] [2.62257987e-01 3.15734108e-01 8.62515536e-02] [7.37742013e-01 3.15734108e-01 9.13748446e-01]] cellpar = Cell([[12.64990752369501, 8.484906323914818e-19, -0.011692178076220118], [5.890265080870778e-19, 8.660331166894856, -6.099362276057014e-18], [4.19265135624172, -1.0242735402494804e-17, 14.781747844452376]]) forces = [[ 2.16615558e-26 3.18485236e-07 -2.24305145e-25] [-2.16615558e-26 -3.18485236e-07 2.24305145e-25] [ 5.14535137e-06 -4.88435803e-24 7.34239948e-06] [-5.14535137e-06 4.88435803e-24 -7.34239948e-06] [ 6.53064654e-06 -9.39010345e-24 1.38020075e-05] [-6.53064654e-06 9.39010345e-24 -1.38020075e-05] [-5.14293578e-06 -5.04750677e-24 6.61158983e-06] [ 5.14293578e-06 5.04750677e-24 -6.61158983e-06] [ 1.71680711e-06 6.06237393e-25 -6.91533157e-07] [-1.71680711e-06 -6.06237393e-25 6.91533157e-07] [ 3.03258693e-08 -1.11334492e-24 1.56702266e-06] [-3.03258693e-08 1.11334492e-24 -1.56702266e-06] [-1.20753996e-06 2.47262307e-24 -3.58658793e-06] [ 1.20753996e-06 -2.47262307e-24 3.58658793e-06] [-1.19097316e-05 -2.87549635e-24 2.92859955e-06] [ 1.19097316e-05 2.87549635e-24 -2.92859955e-06] [-3.02845685e-06 3.96306398e-08 -6.45364615e-06] [ 3.02845685e-06 3.96306398e-08 6.45364615e-06] [ 3.02845685e-06 -3.96306398e-08 6.45364615e-06] [-3.02845685e-06 -3.96306398e-08 -6.45364615e-06] [-6.33563824e-06 2.90255148e-06 1.42820181e-06] [ 6.33563824e-06 2.90255148e-06 -1.42820181e-06] [ 6.33563824e-06 -2.90255148e-06 -1.42820181e-06] [-6.33563824e-06 -2.90255148e-06 1.42820181e-06] [-8.09394396e-06 1.97237188e-06 3.60682574e-07] [ 8.09394396e-06 1.97237188e-06 -3.60682574e-07] [ 8.09394396e-06 -1.97237188e-06 -3.60682574e-07] [-8.09394396e-06 -1.97237188e-06 3.60682574e-07] [ 2.76945428e-06 -4.99061757e-06 -2.36224772e-06] [-2.76945428e-06 -4.99061757e-06 2.36224772e-06] [-2.76945428e-06 4.99061757e-06 2.36224772e-06] [ 2.76945428e-06 4.99061757e-06 -2.36224772e-06] [ 7.69363490e-06 -1.06565806e-05 -1.22844952e-06] [-7.69363490e-06 -1.06565806e-05 1.22844952e-06] [-7.69363490e-06 1.06565806e-05 1.22844952e-06] [ 7.69363490e-06 1.06565806e-05 -1.22844952e-06] [-1.38487526e-05 7.12018162e-06 -5.38030301e-06] [ 1.38487526e-05 7.12018162e-06 5.38030301e-06] [ 1.38487526e-05 -7.12018162e-06 5.38030301e-06] [-1.38487526e-05 -7.12018162e-06 -5.38030301e-06] [ 1.11626581e-05 1.05495148e-06 6.78216088e-07] [-1.11626581e-05 1.05495148e-06 -6.78216088e-07] [-1.11626581e-05 -1.05495148e-06 -6.78216088e-07] [ 1.11626581e-05 -1.05495148e-06 6.78216088e-07] [ 1.40197755e-05 4.40088641e-06 5.26806637e-06] [-1.40197755e-05 4.40088641e-06 -5.26806637e-06] [-1.40197755e-05 -4.40088641e-06 -5.26806637e-06] [ 1.40197755e-05 -4.40088641e-06 5.26806637e-06] [-3.23422544e-07 4.15167706e-06 1.57711025e-06] [ 3.23422544e-07 4.15167706e-06 -1.57711025e-06] [ 3.23422544e-07 -4.15167706e-06 -1.57711025e-06] [-3.23422544e-07 -4.15167706e-06 1.57711025e-06] [-2.81204058e-06 1.48262405e-06 7.26124550e-06] [ 2.81204058e-06 1.48262405e-06 -7.26124550e-06] [ 2.81204058e-06 -1.48262405e-06 -7.26124550e-06] [-2.81204058e-06 -1.48262405e-06 7.26124550e-06] [-1.09359174e-05 2.14270055e-06 -3.23613507e-06] [ 1.09359174e-05 2.14270055e-06 3.23613507e-06] [ 1.09359174e-05 -2.14270055e-06 3.23613507e-06] [-1.09359174e-05 -2.14270055e-06 -3.23613507e-06] [ 8.17731475e-06 7.28401326e-06 -3.72712083e-06] [-8.17731475e-06 7.28401326e-06 3.72712083e-06] [-8.17731475e-06 -7.28401326e-06 3.72712083e-06] [ 8.17731475e-06 -7.28401326e-06 -3.72712083e-06] [ 2.17123661e-05 -6.74666094e-07 1.12445891e-05] [-2.17123661e-05 -6.74666094e-07 -1.12445891e-05] [-2.17123661e-05 6.74666094e-07 -1.12445891e-05] [ 2.17123661e-05 6.74666094e-07 1.12445891e-05] [-1.88402069e-05 6.01475601e-06 3.95553923e-06] [ 1.88402069e-05 6.01475601e-06 -3.95553923e-06] [ 1.88402069e-05 -6.01475601e-06 -3.95553923e-06] [-1.88402069e-05 -6.01475601e-06 3.95553923e-06] [ 5.31053294e-06 3.50039665e-06 -2.89113301e-06] [-5.31053294e-06 3.50039665e-06 2.89113301e-06] [-5.31053294e-06 -3.50039665e-06 2.89113301e-06] [ 5.31053294e-06 -3.50039665e-06 -2.89113301e-06] [-4.83221906e-06 1.26059060e-05 3.57312100e-07] [ 4.83221906e-06 1.26059060e-05 -3.57312100e-07] [ 4.83221906e-06 -1.26059060e-05 -3.57312100e-07] [-4.83221906e-06 -1.26059060e-05 3.57312100e-07] [ 1.20265608e-05 -1.45632174e-06 -4.24022627e-06] [-1.20265608e-05 -1.45632174e-06 4.24022627e-06] [-1.20265608e-05 1.45632174e-06 4.24022627e-06] [ 1.20265608e-05 1.45632174e-06 -4.24022627e-06]] stress = [ 1.82885475e-07 -1.18478527e-07 -1.94177563e-07 -6.03938124e-27 1.31056168e-07 -1.76114097e-26] energy per atom = -19.32421105092048 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0