element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_8e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.2475', '1.7269679', '1.0006071', '119.8123', '0.44175683', '0.64520378', '0.77053384', '0.47877662', '0.63024278', '0.42242432', '0.7374235', '0.53843772', '0.21882708', '0.76315106', '0.5385821', '0.78149727', '0.021854309', '0.63072066', '0.5767554', '0.058623696', '0.64519421', '0.22853374', '0.74998729', '0.75007316', '0.74882133', '0.25030205', '0.63087463', '0.99968214', '0.60758663', '0.64257015', '0.68036626', '0.89288348', '0.64255846', '0.31867663', '0.25679616', '0.59152769', '0.21696328', '0.24350934', '0.59171484', '0.782228'] Parameter values for parameter set 1: ['7.1884', '1.8616799', '1.158255', '117.4578', '0.76221936', '0.27423446', '0.70554927', '0.0070771222', '0.38226608', '0.25451781', '0.77110578', '0.3700638', '0.42357297', '0.41866296', '0.34883039', '0.44604467', '0.21676871', '0.38840228', '0.74774641', '0.72348784', '0.4681005', '0.67919019', '0.59796136', '0.40344336', '0.06524392', '0.2433188', '0.39123386', '0.092092399', '0.67302493', '0.3660272', '0.56372506', '0.34112115', '0.39683084', '0.95387154', '0.23639768', '0.41349573', '0.28337999', '0.78897628', '0.34491075', '0.24237612'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.55824317 0.35479622 0.32877701] [0.52122338 0.36975722 0.9436477 ] [0.2625765 0.46156228 0.48140358] [0.23684894 0.4614179 0.01834621] [0.97814569 0.36927934 0.55490109] [0.9413763 0.35480579 0.16991004] [0.25001271 0.24992684 0.99883404] [0.74969795 0.36912537 0.74938009] [0.39241337 0.35742985 0.07277963] [0.10711652 0.35744154 0.42579315] [0.74320384 0.40847231 0.96016712] [0.75649066 0.40828516 0.53871866]] spacegroup = 14 cell = [[7.2703, 0, 0], [0, 12.5162, 0], [-3.6395224915884, 0, 6.2724739651291]] ========================================= Step Time Energy fmax BFGS: 0 23:24:51 -660.475840 2.222040 BFGS: 1 23:24:52 -661.960358 1.132470 BFGS: 2 23:24:53 -662.415727 0.605915 BFGS: 3 23:24:53 -662.521880 0.239132 BFGS: 4 23:24:53 -662.531720 0.230085 BFGS: 5 23:24:54 -662.539395 0.222505 BFGS: 6 23:24:54 -662.551424 0.210225 BFGS: 7 23:24:55 -662.560288 0.192737 BFGS: 8 23:24:56 -662.566934 0.174977 BFGS: 9 23:24:57 -662.572346 0.156217 BFGS: 10 23:24:58 -662.577568 0.132807 BFGS: 11 23:24:58 -662.582569 0.118159 BFGS: 12 23:24:58 -662.588400 0.173881 BFGS: 13 23:24:58 -662.592109 0.203207 BFGS: 14 23:24:58 -662.600904 0.189659 BFGS: 15 23:24:58 -662.609543 0.180600 BFGS: 16 23:24:58 -662.614079 0.106816 BFGS: 17 23:24:58 -662.616502 0.071297 BFGS: 18 23:24:59 -662.619097 0.051737 BFGS: 19 23:24:59 -662.620540 0.071842 BFGS: 20 23:24:59 -662.620237 0.064749 BFGS: 21 23:24:59 -662.619883 0.033075 BFGS: 22 23:24:59 -662.620460 0.031262 BFGS: 23 23:24:59 -662.620980 0.039321 BFGS: 24 23:25:00 -662.621536 0.039570 BFGS: 25 23:25:00 -662.621926 0.036623 BFGS: 26 23:25:00 -662.622195 0.036996 BFGS: 27 23:25:00 -662.622384 0.036273 BFGS: 28 23:25:00 -662.622558 0.034614 BFGS: 29 23:25:00 -662.622760 0.032336 BFGS: 30 23:25:00 -662.622973 0.029832 BFGS: 31 23:25:00 -662.623225 0.027260 BFGS: 32 23:25:00 -662.623506 0.029912 BFGS: 33 23:25:00 -662.624203 0.027438 BFGS: 34 23:25:00 -662.624742 0.022762 BFGS: 35 23:25:00 -662.624915 0.022321 BFGS: 36 23:25:01 -662.625099 0.021715 BFGS: 37 23:25:01 -662.625323 0.022384 BFGS: 38 23:25:01 -662.625482 0.018764 BFGS: 39 23:25:02 -662.625566 0.018262 BFGS: 40 23:25:03 -662.625719 0.021560 BFGS: 41 23:25:03 -662.626030 0.043377 BFGS: 42 23:25:04 -662.626600 0.063154 BFGS: 43 23:25:04 -662.627312 0.064474 BFGS: 44 23:25:05 -662.627125 0.036001 BFGS: 45 23:25:05 -662.627284 0.009523 BFGS: 46 23:25:06 -662.627324 0.009732 BFGS: 47 23:25:06 -662.627356 0.010146 BFGS: 48 23:25:07 -662.627393 0.015559 BFGS: 49 23:25:07 -662.627423 0.014368 BFGS: 50 23:25:08 -662.627454 0.007752 BFGS: 51 23:25:08 -662.627474 0.005232 BFGS: 52 23:25:08 -662.627485 0.005316 BFGS: 53 23:25:08 -662.627486 0.005359 BFGS: 54 23:25:08 -662.627495 0.005327 BFGS: 55 23:25:09 -662.627499 0.005174 BFGS: 56 23:25:09 -662.627514 0.004898 BFGS: 57 23:25:09 -662.627528 0.005065 BFGS: 58 23:25:10 -662.627559 0.006094 BFGS: 59 23:25:11 -662.627582 0.006481 BFGS: 60 23:25:12 -662.627963 0.005584 BFGS: 61 23:25:12 -662.627974 0.004985 BFGS: 62 23:25:13 -662.627984 0.004085 BFGS: 63 23:25:13 -662.627992 0.003943 BFGS: 64 23:25:14 -662.627986 0.003875 BFGS: 65 23:25:14 -662.627999 0.004293 BFGS: 66 23:25:15 -662.627989 0.004197 BFGS: 67 23:25:15 -662.627984 0.004142 BFGS: 68 23:25:15 -662.627981 0.004351 BFGS: 69 23:25:16 -662.627997 0.004427 BFGS: 70 23:25:17 -662.628076 0.003912 BFGS: 71 23:25:17 -662.628089 0.003245 BFGS: 72 23:25:18 -662.628149 0.002838 BFGS: 73 23:25:19 -662.627802 0.002241 BFGS: 74 23:25:20 -662.627805 0.002059 BFGS: 75 23:25:20 -662.627813 0.002082 BFGS: 76 23:25:22 -662.627816 0.001485 BFGS: 77 23:25:23 -662.627824 0.001513 BFGS: 78 23:25:24 -662.627824 0.001282 BFGS: 79 23:25:25 -662.627828 0.001349 BFGS: 80 23:25:25 -662.627836 0.001238 BFGS: 81 23:25:26 -662.627828 0.001222 BFGS: 82 23:25:27 -662.627827 0.001215 BFGS: 83 23:25:28 -662.627833 0.001229 BFGS: 84 23:25:28 -662.627834 0.001231 BFGS: 85 23:25:29 -662.627844 0.001236 BFGS: 86 23:25:29 -662.627835 0.001228 BFGS: 87 23:25:30 -662.627842 0.001208 BFGS: 88 23:25:30 -662.627844 0.001181 BFGS: 89 23:25:31 -662.627846 0.001154 BFGS: 90 23:25:31 -662.627842 0.001129 BFGS: 91 23:25:32 -662.627845 0.001096 BFGS: 92 23:25:33 -662.627838 0.001125 BFGS: 93 23:25:34 -662.627843 0.001299 BFGS: 94 23:25:35 -662.627843 0.001220 BFGS: 95 23:25:36 -662.627835 0.001045 BFGS: 96 23:25:37 -662.627840 0.001088 BFGS: 97 23:25:38 -662.627837 0.000953 BFGS: 98 23:25:38 -662.627839 0.000589 BFGS: 99 23:25:38 -662.627834 0.000663 BFGS: 100 23:25:39 -662.627835 0.000665 BFGS: 101 23:25:39 -662.627836 0.000722 BFGS: 102 23:25:39 -662.627831 0.000900 BFGS: 103 23:25:40 -662.627837 0.000815 BFGS: 104 23:25:41 -662.627831 0.000648 BFGS: 105 23:25:41 -662.627832 0.000603 BFGS: 106 23:25:42 -662.627832 0.000475 BFGS: 107 23:25:42 -662.627830 0.000264 BFGS: 108 23:25:42 -662.627827 0.000185 BFGS: 109 23:25:43 -662.627834 0.000066 BFGS: 110 23:25:43 -662.627833 0.000033 BFGS: 111 23:25:44 -662.627835 0.000034 BFGS: 112 23:25:44 -662.627831 0.000057 BFGS: 113 23:25:44 -662.627839 0.000096 BFGS: 114 23:25:45 -662.627829 0.000129 BFGS: 115 23:25:45 -662.627838 0.000116 BFGS: 116 23:25:45 -662.627838 0.000055 BFGS: 117 23:25:45 -662.627826 0.000013 BFGS: 118 23:25:45 -662.627832 0.000002 BFGS: 119 23:25:45 -662.627834 0.000001 BFGS: 120 23:25:45 -662.627825 0.000001 BFGS: 121 23:25:46 -662.627829 0.000000 BFGS: 122 23:25:46 -662.627827 0.000000 BFGS: 123 23:25:46 -662.627829 0.000000 BFGS: 124 23:25:46 -662.627829 0.000001 BFGS: 125 23:25:46 -662.627828 0.000000 BFGS: 126 23:25:46 -662.627832 0.000001 BFGS: 127 23:25:46 -662.627829 0.000000 BFGS: 128 23:25:47 -662.627831 0.000001 BFGS: 129 23:25:48 -662.627830 0.000001 BFGS: 130 23:25:49 -662.627829 0.000001 BFGS: 131 23:25:50 -662.627829 0.000000 BFGS: 132 23:25:51 -662.627833 0.000001 BFGS: 133 23:25:52 -662.627830 0.000001 BFGS: 134 23:25:53 -662.627835 0.000001 BFGS: 135 23:25:54 -662.627831 0.000000 BFGS: 136 23:25:55 -662.627835 0.000001 BFGS: 137 23:25:56 -662.627831 0.000000 BFGS: 138 23:25:56 -662.627832 0.000000 BFGS: 139 23:25:57 -662.627831 0.000000 BFGS: 140 23:25:58 -662.627833 0.000000 BFGS: 141 23:25:59 -662.627834 0.000001 BFGS: 142 23:26:00 -662.627831 0.000000 BFGS: 143 23:26:01 -662.627833 0.000001 BFGS: 144 23:26:02 -662.627833 0.000000 BFGS: 145 23:26:02 -662.627830 0.000000 BFGS: 146 23:26:03 -662.627829 0.000000 BFGS: 147 23:26:03 -662.627833 0.000000 BFGS: 148 23:26:03 -662.627833 0.000000 BFGS: 149 23:26:04 -662.627829 0.000001 BFGS: 150 23:26:05 -662.627831 0.000000 BFGS: 151 23:26:06 -662.627831 0.000001 BFGS: 152 23:26:06 -662.627832 0.000000 BFGS: 153 23:26:07 -662.627834 0.000001 BFGS: 154 23:26:08 -662.627830 0.000001 BFGS: 155 23:26:08 -662.627828 0.000000 BFGS: 156 23:26:09 -662.627835 0.000000 BFGS: 157 23:26:10 -662.627836 0.000000 BFGS: 158 23:26:11 -662.627832 0.000001 BFGS: 159 23:26:12 -662.627828 0.000000 BFGS: 160 23:26:13 -662.627834 0.000000 BFGS: 161 23:26:13 -662.627832 0.000000 BFGS: 162 23:26:14 -662.627827 0.000000 BFGS: 163 23:26:15 -662.627832 0.000000 BFGS: 164 23:26:16 -662.627833 0.000000 BFGS: 165 23:26:17 -662.627830 0.000000 BFGS: 166 23:26:17 -662.627831 0.000001 BFGS: 167 23:26:19 -662.627829 0.000000 BFGS: 168 23:26:19 -662.627829 0.000001 BFGS: 169 23:26:19 -662.627832 0.000000 BFGS: 170 23:26:20 -662.627831 0.000001 BFGS: 171 23:26:20 -662.627827 0.000000 BFGS: 172 23:26:21 -662.627833 0.000001 BFGS: 173 23:26:21 -662.627831 0.000000 BFGS: 174 23:26:22 -662.627830 0.000001 BFGS: 175 23:26:23 -662.627830 0.000000 BFGS: 176 23:26:24 -662.627836 0.000001 BFGS: 177 23:26:24 -662.627833 0.000000 BFGS: 178 23:26:24 -662.627831 0.000001 BFGS: 179 23:26:25 -662.627828 0.000000 BFGS: 180 23:26:25 -662.627836 0.000001 BFGS: 181 23:26:26 -662.627833 0.000000 BFGS: 182 23:26:26 -662.627832 0.000001 BFGS: 183 23:26:26 -662.627833 0.000001 BFGS: 184 23:26:27 -662.627835 0.000001 BFGS: 185 23:26:28 -662.627831 0.000000 BFGS: 186 23:26:28 -662.627832 0.000001 BFGS: 187 23:26:29 -662.627831 0.000000 BFGS: 188 23:26:30 -662.627825 0.000001 BFGS: 189 23:26:31 -662.627835 0.000001 BFGS: 190 23:26:31 -662.627834 0.000001 BFGS: 191 23:26:32 -662.627830 0.000000 BFGS: 192 23:26:32 -662.627833 0.000001 BFGS: 193 23:26:33 -662.627833 0.000001 BFGS: 194 23:26:33 -662.627835 0.000001 BFGS: 195 23:26:33 -662.627831 0.000001 BFGS: 196 23:26:33 -662.627828 0.000001 BFGS: 197 23:26:34 -662.627829 0.000000 BFGS: 198 23:26:34 -662.627830 0.000001 BFGS: 199 23:26:35 -662.627838 0.000001 BFGS: 200 23:26:36 -662.627831 0.000001 BFGS: 201 23:26:37 -662.627829 0.000000 BFGS: 202 23:26:37 -662.627831 0.000001 BFGS: 203 23:26:38 -662.627831 0.000000 BFGS: 204 23:26:39 -662.627829 0.000000 BFGS: 205 23:26:39 -662.627832 0.000000 BFGS: 206 23:26:40 -662.627831 0.000000 BFGS: 207 23:26:40 -662.627832 0.000001 BFGS: 208 23:26:42 -662.627829 0.000000 BFGS: 209 23:26:43 -662.627835 0.000000 BFGS: 210 23:26:43 -662.627830 0.000000 BFGS: 211 23:26:44 -662.627830 0.000000 BFGS: 212 23:26:45 -662.627834 0.000001 BFGS: 213 23:26:46 -662.627830 0.000000 BFGS: 214 23:26:47 -662.627834 0.000000 BFGS: 215 23:26:48 -662.627830 0.000000 BFGS: 216 23:26:49 -662.627832 0.000000 BFGS: 217 23:26:50 -662.627830 0.000000 BFGS: 218 23:26:51 -662.627835 0.000001 BFGS: 219 23:26:52 -662.627828 0.000000 BFGS: 220 23:26:53 -662.627830 0.000000 BFGS: 221 23:26:54 -662.627829 0.000000 BFGS: 222 23:26:54 -662.627833 0.000000 BFGS: 223 23:26:55 -662.627833 0.000000 BFGS: 224 23:26:55 -662.627831 0.000001 BFGS: 225 23:26:56 -662.627831 0.000001 BFGS: 226 23:26:56 -662.627834 0.000000 BFGS: 227 23:26:57 -662.627829 0.000000 BFGS: 228 23:26:58 -662.627830 0.000000 BFGS: 229 23:26:58 -662.627830 0.000000 BFGS: 230 23:26:58 -662.627835 0.000000 BFGS: 231 23:26:59 -662.627834 0.000000 BFGS: 232 23:26:59 -662.627830 0.000001 BFGS: 233 23:26:59 -662.627828 0.000000 BFGS: 234 23:27:00 -662.627832 0.000000 BFGS: 235 23:27:00 -662.627831 0.000000 BFGS: 236 23:27:00 -662.627834 0.000001 BFGS: 237 23:27:01 -662.627831 0.000000 BFGS: 238 23:27:01 -662.627830 0.000000 BFGS: 239 23:27:02 -662.627830 0.000000 BFGS: 240 23:27:02 -662.627829 0.000000 BFGS: 241 23:27:03 -662.627835 0.000000 BFGS: 242 23:27:03 -662.627830 0.000001 BFGS: 243 23:27:03 -662.627833 0.000001 BFGS: 244 23:27:04 -662.627829 0.000000 BFGS: 245 23:27:04 -662.627834 0.000000 BFGS: 246 23:27:04 -662.627830 0.000000 BFGS: 247 23:27:05 -662.627832 0.000001 BFGS: 248 23:27:05 -662.627834 0.000000 BFGS: 249 23:27:06 -662.627828 0.000000 BFGS: 250 23:27:07 -662.627834 0.000000 BFGS: 251 23:27:08 -662.627831 0.000000 BFGS: 252 23:27:09 -662.627832 0.000000 BFGS: 253 23:27:10 -662.627831 0.000000 BFGS: 254 23:27:12 -662.627832 0.000000 BFGS: 255 23:27:13 -662.627832 0.000000 BFGS: 256 23:27:14 -662.627830 0.000000 BFGS: 257 23:27:15 -662.627836 0.000000 BFGS: 258 23:27:16 -662.627831 0.000001 BFGS: 259 23:27:17 -662.627832 0.000001 BFGS: 260 23:27:18 -662.627831 0.000000 BFGS: 261 23:27:19 -662.627831 0.000000 BFGS: 262 23:27:19 -662.627830 0.000000 BFGS: 263 23:27:20 -662.627833 0.000000 BFGS: 264 23:27:20 -662.627831 0.000000 BFGS: 265 23:27:21 -662.627833 0.000000 BFGS: 266 23:27:21 -662.627830 0.000000 BFGS: 267 23:27:22 -662.627831 0.000000 BFGS: 268 23:27:23 -662.627832 0.000000 BFGS: 269 23:27:23 -662.627830 0.000001 BFGS: 270 23:27:24 -662.627834 0.000000 BFGS: 271 23:27:25 -662.627830 0.000000 BFGS: 272 23:27:26 -662.627829 0.000000 BFGS: 273 23:27:27 -662.627833 0.000000 BFGS: 274 23:27:27 -662.627832 0.000000 BFGS: 275 23:27:28 -662.627834 0.000001 BFGS: 276 23:27:29 -662.627830 0.000000 BFGS: 277 23:27:29 -662.627830 0.000000 BFGS: 278 23:27:31 -662.627831 0.000001 BFGS: 279 23:27:32 -662.627831 0.000000 BFGS: 280 23:27:32 -662.627831 0.000000 BFGS: 281 23:27:33 -662.627834 0.000000 BFGS: 282 23:27:34 -662.627834 0.000000 BFGS: 283 23:27:34 -662.627827 0.000000 BFGS: 284 23:27:35 -662.627833 0.000000 BFGS: 285 23:27:35 -662.627831 0.000000 BFGS: 286 23:27:36 -662.627833 0.000000 BFGS: 287 23:27:36 -662.627829 0.000001 BFGS: 288 23:27:36 -662.627836 0.000000 BFGS: 289 23:27:37 -662.627830 0.000000 BFGS: 290 23:27:37 -662.627833 0.000000 BFGS: 291 23:27:38 -662.627833 0.000000 BFGS: 292 23:27:39 -662.627832 0.000001 BFGS: 293 23:27:40 -662.627830 0.000000 BFGS: 294 23:27:40 -662.627833 0.000000 BFGS: 295 23:27:41 -662.627832 0.000000 BFGS: 296 23:27:42 -662.627832 0.000000 BFGS: 297 23:27:43 -662.627830 0.000000 BFGS: 298 23:27:44 -662.627831 0.000000 BFGS: 299 23:27:45 -662.627833 0.000000 BFGS: 300 23:27:46 -662.627827 0.000000 BFGS: 301 23:27:47 -662.627835 0.000000 BFGS: 302 23:27:48 -662.627832 0.000000 BFGS: 303 23:27:49 -662.627831 0.000000 BFGS: 304 23:27:49 -662.627833 0.000000 BFGS: 305 23:27:50 -662.627831 0.000000 BFGS: 306 23:27:50 -662.627828 0.000000 BFGS: 307 23:27:51 -662.627833 0.000000 BFGS: 308 23:27:51 -662.627832 0.000001 BFGS: 309 23:27:52 -662.627827 0.000000 BFGS: 310 23:27:52 -662.627834 0.000000 BFGS: 311 23:27:53 -662.627831 0.000000 BFGS: 312 23:27:53 -662.627830 0.000000 BFGS: 313 23:27:54 -662.627832 0.000000 BFGS: 314 23:27:54 -662.627836 0.000001 BFGS: 315 23:27:55 -662.627828 0.000000 BFGS: 316 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9873 00:57:04 -662.627831 0.000000 BFGS: 9874 00:57:05 -662.627832 0.000000 BFGS: 9875 00:57:06 -662.627829 0.000000 BFGS: 9876 00:57:07 -662.627831 0.000000 BFGS: 9877 00:57:07 -662.627832 0.000000 BFGS: 9878 00:57:08 -662.627832 0.000000 BFGS: 9879 00:57:09 -662.627830 0.000000 BFGS: 9880 00:57:09 -662.627835 0.000000 BFGS: 9881 00:57:10 -662.627829 0.000000 BFGS: 9882 00:57:10 -662.627833 0.000000 BFGS: 9883 00:57:11 -662.627831 0.000000 BFGS: 9884 00:57:12 -662.627830 0.000000 BFGS: 9885 00:57:12 -662.627833 0.000000 BFGS: 9886 00:57:12 -662.627831 0.000000 BFGS: 9887 00:57:13 -662.627830 0.000001 BFGS: 9888 00:57:14 -662.627832 0.000000 BFGS: 9889 00:57:15 -662.627832 0.000000 BFGS: 9890 00:57:16 -662.627829 0.000000 BFGS: 9891 00:57:17 -662.627834 0.000000 BFGS: 9892 00:57:18 -662.627830 0.000000 BFGS: 9893 00:57:19 -662.627832 0.000001 BFGS: 9894 00:57:20 -662.627832 0.000000 BFGS: 9895 00:57:21 -662.627833 0.000000 BFGS: 9896 00:57:21 -662.627832 0.000000 BFGS: 9897 00:57:22 -662.627830 0.000000 BFGS: 9898 00:57:23 -662.627831 0.000000 BFGS: 9899 00:57:24 -662.627833 0.000000 BFGS: 9900 00:57:24 -662.627830 0.000000 BFGS: 9901 00:57:24 -662.627832 0.000000 BFGS: 9902 00:57:25 -662.627832 0.000000 BFGS: 9903 00:57:26 -662.627831 0.000001 BFGS: 9904 00:57:26 -662.627832 0.000000 BFGS: 9905 00:57:27 -662.627832 0.000000 BFGS: 9906 00:57:28 -662.627829 0.000000 BFGS: 9907 00:57:28 -662.627833 0.000000 BFGS: 9908 00:57:29 -662.627832 0.000000 BFGS: 9909 00:57:30 -662.627831 0.000000 BFGS: 9910 00:57:31 -662.627831 0.000000 BFGS: 9911 00:57:31 -662.627832 0.000000 BFGS: 9912 00:57:32 -662.627833 0.000000 BFGS: 9913 00:57:33 -662.627829 0.000000 BFGS: 9914 00:57:33 -662.627830 0.000000 BFGS: 9915 00:57:34 -662.627834 0.000001 BFGS: 9916 00:57:35 -662.627833 0.000000 BFGS: 9917 00:57:35 -662.627831 0.000000 BFGS: 9918 00:57:36 -662.627832 0.000000 BFGS: 9919 00:57:37 -662.627831 0.000000 BFGS: 9920 00:57:38 -662.627832 0.000000 BFGS: 9921 00:57:39 -662.627831 0.000000 BFGS: 9922 00:57:40 -662.627831 0.000000 BFGS: 9923 00:57:41 -662.627831 0.000000 BFGS: 9924 00:57:42 -662.627830 0.000000 BFGS: 9925 00:57:43 -662.627831 0.000000 BFGS: 9926 00:57:44 -662.627831 0.000000 BFGS: 9927 00:57:45 -662.627834 0.000000 BFGS: 9928 00:57:45 -662.627829 0.000000 BFGS: 9929 00:57:46 -662.627834 0.000000 BFGS: 9930 00:57:47 -662.627831 0.000000 BFGS: 9931 00:57:48 -662.627831 0.000000 BFGS: 9932 00:57:49 -662.627831 0.000000 BFGS: 9933 00:57:49 -662.627835 0.000000 BFGS: 9934 00:57:50 -662.627829 0.000000 BFGS: 9935 00:57:51 -662.627833 0.000000 BFGS: 9936 00:57:52 -662.627830 0.000000 BFGS: 9937 00:57:52 -662.627832 0.000000 BFGS: 9938 00:57:53 -662.627832 0.000001 BFGS: 9939 00:57:54 -662.627832 0.000000 BFGS: 9940 00:57:54 -662.627832 0.000000 BFGS: 9941 00:57:55 -662.627832 0.000000 BFGS: 9942 00:57:56 -662.627831 0.000000 BFGS: 9943 00:57:57 -662.627835 0.000001 BFGS: 9944 00:57:57 -662.627829 0.000000 BFGS: 9945 00:57:57 -662.627832 0.000000 BFGS: 9946 00:57:58 -662.627830 0.000000 BFGS: 9947 00:57:58 -662.627833 0.000000 BFGS: 9948 00:57:58 -662.627831 0.000000 BFGS: 9949 00:57:59 -662.627834 0.000000 BFGS: 9950 00:57:59 -662.627829 0.000000 BFGS: 9951 00:57:59 -662.627832 0.000000 BFGS: 9952 00:58:00 -662.627833 0.000000 BFGS: 9953 00:58:00 -662.627829 0.000000 BFGS: 9954 00:58:00 -662.627832 0.000000 BFGS: 9955 00:58:01 -662.627831 0.000000 BFGS: 9956 00:58:01 -662.627833 0.000000 BFGS: 9957 00:58:01 -662.627830 0.000000 BFGS: 9958 00:58:02 -662.627832 0.000000 BFGS: 9959 00:58:02 -662.627830 0.000000 BFGS: 9960 00:58:02 -662.627835 0.000000 BFGS: 9961 00:58:03 -662.627831 0.000000 BFGS: 9962 00:58:03 -662.627831 0.000000 BFGS: 9963 00:58:03 -662.627831 0.000000 BFGS: 9964 00:58:04 -662.627831 0.000000 BFGS: 9965 00:58:04 -662.627833 0.000000 BFGS: 9966 00:58:04 -662.627830 0.000000 BFGS: 9967 00:58:04 -662.627835 0.000001 BFGS: 9968 00:58:05 -662.627830 0.000000 BFGS: 9969 00:58:05 -662.627829 0.000000 BFGS: 9970 00:58:05 -662.627833 0.000000 BFGS: 9971 00:58:06 -662.627832 0.000000 BFGS: 9972 00:58:06 -662.627831 0.000000 BFGS: 9973 00:58:07 -662.627833 0.000001 BFGS: 9974 00:58:07 -662.627832 0.000000 BFGS: 9975 00:58:07 -662.627832 0.000000 BFGS: 9976 00:58:08 -662.627831 0.000000 BFGS: 9977 00:58:08 -662.627831 0.000000 BFGS: 9978 00:58:08 -662.627832 0.000000 BFGS: 9979 00:58:09 -662.627832 0.000000 BFGS: 9980 00:58:09 -662.627834 0.000000 BFGS: 9981 00:58:10 -662.627829 0.000000 BFGS: 9982 00:58:10 -662.627833 0.000000 BFGS: 9983 00:58:11 -662.627831 0.000000 BFGS: 9984 00:58:12 -662.627833 0.000001 BFGS: 9985 00:58:12 -662.627830 0.000000 BFGS: 9986 00:58:13 -662.627832 0.000000 BFGS: 9987 00:58:14 -662.627830 0.000000 BFGS: 9988 00:58:14 -662.627831 0.000000 BFGS: 9989 00:58:15 -662.627833 0.000000 BFGS: 9990 00:58:15 -662.627831 0.000000 BFGS: 9991 00:58:15 -662.627834 0.000000 BFGS: 9992 00:58:16 -662.627828 0.000000 BFGS: 9993 00:58:16 -662.627834 0.000000 BFGS: 9994 00:58:17 -662.627830 0.000000 BFGS: 9995 00:58:18 -662.627832 0.000000 BFGS: 9996 00:58:19 -662.627833 0.000000 BFGS: 9997 00:58:20 -662.627830 0.000000 BFGS: 9998 00:58:21 -662.627832 0.000000 BFGS: 9999 00:58:21 -662.627831 0.000000 BFGS: 10000 00:58:23 -662.627834 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.0462989598350223e-07 eV/Angstrom Maximum stress component: 7.459694526087078e-09 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.52829614e-01 3.60546142e-01 3.23437279e-01] [4.47170386e-01 8.60546142e-01 1.76562721e-01] [4.47170386e-01 6.39453858e-01 6.76562721e-01] [5.52829614e-01 1.39453858e-01 8.23437279e-01] [5.32847206e-01 3.70323423e-01 9.60775164e-01] [4.67152794e-01 8.70323423e-01 5.39224836e-01] [4.67152794e-01 6.29676577e-01 3.92248362e-02] [5.32847206e-01 1.29676577e-01 4.60775164e-01] [2.53580038e-01 4.64835365e-01 4.82888729e-01] [7.46419962e-01 9.64835365e-01 1.71112708e-02] [7.46419962e-01 5.35164635e-01 5.17111271e-01] [2.53580038e-01 3.51646350e-02 9.82888729e-01] [2.46419959e-01 4.64835363e-01 1.71112734e-02] [7.53580041e-01 9.64835363e-01 4.82888727e-01] [7.53580041e-01 5.35164637e-01 9.82888727e-01] [2.46419959e-01 3.51646373e-02 5.17111273e-01] [9.67152800e-01 3.70323419e-01 5.39224839e-01] [3.28472003e-02 8.70323419e-01 9.60775161e-01] [3.28472003e-02 6.29676581e-01 4.60775161e-01] [9.67152800e-01 1.29676581e-01 3.92248393e-02] [9.47170390e-01 3.60546144e-01 1.76562722e-01] [5.28296099e-02 8.60546144e-01 3.23437278e-01] [5.28296099e-02 6.39453856e-01 8.23437278e-01] [9.47170390e-01 1.39453856e-01 6.76562722e-01] [2.50000007e-01 2.49999999e-01 9.53863211e-10] [7.49999993e-01 7.49999999e-01 4.99999999e-01] [7.49999993e-01 7.50000001e-01 9.99999999e-01] [2.50000007e-01 2.50000001e-01 5.00000001e-01] [7.50000002e-01 3.74645476e-01 7.50000000e-01] [2.49999998e-01 8.74645476e-01 7.50000000e-01] [2.49999998e-01 6.25354524e-01 2.50000000e-01] [7.50000002e-01 1.25354524e-01 2.50000000e-01] [3.87417663e-01 3.57231451e-01 7.06501859e-02] [6.12582337e-01 8.57231451e-01 4.29349814e-01] [6.12582337e-01 6.42768549e-01 9.29349814e-01] [3.87417663e-01 1.42768549e-01 5.70650186e-01] [1.12582343e-01 3.57231450e-01 4.29349817e-01] [8.87417657e-01 8.57231450e-01 7.06501832e-02] [8.87417657e-01 6.42768550e-01 5.70650183e-01] [1.12582343e-01 1.42768550e-01 9.29349817e-01] [7.48180959e-01 4.06461842e-01 9.62781904e-01] [2.51819041e-01 9.06461842e-01 5.37218096e-01] [2.51819041e-01 5.93538158e-01 3.72180963e-02] [7.48180959e-01 9.35381575e-02 4.62781904e-01] [7.51819047e-01 4.06461841e-01 5.37218096e-01] [2.48180953e-01 9.06461841e-01 9.62781904e-01] [2.48180953e-01 5.93538159e-01 4.62781904e-01] [7.51819047e-01 9.35381592e-02 3.72180957e-02]] cellpar = Cell([[7.262385302547377, 1.2003237290667263e-19, -0.01879328484568164], [2.099095143022219e-19, 12.626885368033225, -7.559601186913576e-19], [-3.651840263132937, -4.390713010691168e-19, 6.341065319032675]]) forces = [[ 2.36852987e-08 5.76780987e-08 7.62386653e-08] [-2.36852987e-08 5.76780987e-08 -7.62386653e-08] [-2.36852987e-08 -5.76780987e-08 -7.62386653e-08] [ 2.36852987e-08 -5.76780987e-08 7.62386653e-08] [-5.20849203e-08 1.27675226e-08 1.02429772e-08] [ 5.20849203e-08 1.27675226e-08 -1.02429772e-08] [ 5.20849203e-08 -1.27675226e-08 -1.02429772e-08] [-5.20849203e-08 -1.27675226e-08 1.02429772e-08] [ 1.50746719e-08 8.50773055e-08 3.55109826e-08] [-1.50746719e-08 8.50773055e-08 -3.55109826e-08] [-1.50746719e-08 -8.50773055e-08 -3.55109826e-08] [ 1.50746719e-08 -8.50773055e-08 3.55109826e-08] [-3.54867705e-08 5.59903398e-09 5.39665441e-08] [ 3.54867705e-08 5.59903398e-09 -5.39665441e-08] [ 3.54867705e-08 -5.59903398e-09 -5.39665441e-08] [-3.54867705e-08 -5.59903398e-09 5.39665441e-08] [ 3.94090637e-08 2.53038232e-08 -4.54746055e-08] [-3.94090637e-08 2.53038232e-08 4.54746055e-08] [-3.94090637e-08 -2.53038232e-08 4.54746055e-08] [ 3.94090637e-08 -2.53038232e-08 -4.54746055e-08] [ 5.26446536e-08 3.40615182e-08 -1.92751373e-08] [-5.26446536e-08 3.40615182e-08 1.92751373e-08] [-5.26446536e-08 -3.40615182e-08 1.92751373e-08] [ 5.26446536e-08 -3.40615182e-08 -1.92751373e-08] [ 1.43010403e-08 5.60434068e-09 -8.83672592e-09] [-1.43010403e-08 5.60434068e-09 8.83672592e-09] [-1.43010403e-08 -5.60434068e-09 8.83672592e-09] [ 1.43010403e-08 -5.60434068e-09 -8.83672592e-09] [ 1.37971007e-08 1.90322566e-08 -1.96007890e-09] [-1.37971007e-08 1.90322566e-08 1.96007890e-09] [-1.37971007e-08 -1.90322566e-08 1.96007890e-09] [ 1.37971007e-08 -1.90322566e-08 -1.96007890e-09] [ 4.59248716e-08 -6.16635600e-08 -1.33782980e-07] [-4.59248716e-08 -6.16635600e-08 1.33782980e-07] [-4.59248716e-08 6.16635600e-08 1.33782980e-07] [ 4.59248716e-08 6.16635600e-08 -1.33782980e-07] [ 2.36912808e-08 1.22929356e-07 1.49423923e-07] [-2.36912808e-08 1.22929356e-07 -1.49423923e-07] [-2.36912808e-08 -1.22929356e-07 -1.49423923e-07] [ 2.36912808e-08 -1.22929356e-07 1.49423923e-07] [ 1.16498511e-07 -6.34183086e-08 -2.04629896e-07] [-1.16498511e-07 -6.34183086e-08 2.04629896e-07] [-1.16498511e-07 6.34183086e-08 2.04629896e-07] [ 1.16498511e-07 6.34183086e-08 -2.04629896e-07] [-7.64532366e-08 1.34603876e-07 1.72491471e-07] [ 7.64532366e-08 1.34603876e-07 -1.72491471e-07] [ 7.64532366e-08 -1.34603876e-07 -1.72491471e-07] [-7.64532366e-08 -1.34603876e-07 1.72491471e-07]] stress = [ 2.47439416e-09 3.24511111e-09 7.45969453e-09 1.03698827e-28 -2.17024341e-09 9.79162134e-29] energy per atom = -13.804746547124116 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.35112082 0.27423446 0.05667009] [0.4980415 0.38226608 0.75255931] [0.92395984 0.3700638 0.34753281] [0.52657362 0.34883039 0.97261829] [0.72127589 0.38840228 0.4690223 ] [0.36510746 0.4681005 0.04429765] [0.46747352 0.40344336 0.53271744] [0.059134 0.39123386 0.1512264 ] [0.54557481 0.3660272 0.10929987] [0.43337807 0.39683084 0.38724961] [0.6696377 0.41349573 0.95301769] [0.30422404 0.34491075 0.54660016]] spacegroup = 14 cell = [[8.1118, 0, 0], [0, 13.3825, 0], [-11.07985167906, 0, 6.5470215312024]] ========================================= Step Time Energy fmax BFGS: 0 00:58:32 -647.399576 1.881035 BFGS: 1 00:58:33 -648.129620 0.984736 BFGS: 2 00:58:34 -648.473448 0.634884 BFGS: 3 00:58:34 -648.556215 0.436599 BFGS: 4 00:58:35 -648.596335 0.436175 BFGS: 5 00:58:36 -648.647335 0.444981 BFGS: 6 00:58:37 -648.759990 0.659791 BFGS: 7 00:58:37 -648.892729 0.795787 BFGS: 8 00:58:38 -649.040179 0.846227 BFGS: 9 00:58:39 -649.201158 0.919903 BFGS: 10 00:58:40 -649.402401 1.154163 BFGS: 11 00:58:41 -649.672372 1.393398 BFGS: 12 00:58:41 -650.030409 1.602006 BFGS: 13 00:58:41 -650.452555 1.712175 BFGS: 14 00:58:42 -650.872499 1.605673 BFGS: 15 00:58:42 -651.190471 1.210706 BFGS: 16 00:58:43 -651.450281 1.317848 BFGS: 17 00:58:43 -651.861952 1.086442 BFGS: 18 00:58:43 -652.338497 0.931255 BFGS: 19 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0.000000 BFGS: 9829 02:07:32 -653.798344 0.000000 BFGS: 9830 02:07:32 -653.798348 0.000000 BFGS: 9831 02:07:32 -653.798345 0.000000 BFGS: 9832 02:07:33 -653.798349 0.000000 BFGS: 9833 02:07:33 -653.798345 0.000000 BFGS: 9834 02:07:33 -653.798348 0.000000 BFGS: 9835 02:07:33 -653.798346 0.000000 BFGS: 9836 02:07:33 -653.798350 0.000000 BFGS: 9837 02:07:33 -653.798346 0.000000 BFGS: 9838 02:07:33 -653.798348 0.000000 BFGS: 9839 02:07:33 -653.798346 0.000000 BFGS: 9840 02:07:33 -653.798347 0.000000 BFGS: 9841 02:07:34 -653.798345 0.000000 BFGS: 9842 02:07:34 -653.798350 0.000000 BFGS: 9843 02:07:34 -653.798345 0.000000 BFGS: 9844 02:07:34 -653.798348 0.000000 BFGS: 9845 02:07:34 -653.798346 0.000000 BFGS: 9846 02:07:34 -653.798347 0.000000 BFGS: 9847 02:07:34 -653.798346 0.000000 BFGS: 9848 02:07:34 -653.798350 0.000000 BFGS: 9849 02:07:35 -653.798345 0.000000 BFGS: 9850 02:07:35 -653.798348 0.000000 BFGS: 9851 02:07:35 -653.798345 0.000000 BFGS: 9852 02:07:35 -653.798348 0.000000 BFGS: 9853 02:07:36 -653.798347 0.000000 BFGS: 9854 02:07:36 -653.798349 0.000000 BFGS: 9855 02:07:36 -653.798345 0.000000 BFGS: 9856 02:07:36 -653.798348 0.000000 BFGS: 9857 02:07:36 -653.798345 0.000000 BFGS: 9858 02:07:36 -653.798348 0.000000 BFGS: 9859 02:07:36 -653.798347 0.000000 BFGS: 9860 02:07:36 -653.798346 0.000000 BFGS: 9861 02:07:36 -653.798349 0.000001 BFGS: 9862 02:07:36 -653.798345 0.000000 BFGS: 9863 02:07:37 -653.798348 0.000000 BFGS: 9864 02:07:37 -653.798347 0.000000 BFGS: 9865 02:07:37 -653.798347 0.000000 BFGS: 9866 02:07:37 -653.798345 0.000000 BFGS: 9867 02:07:37 -653.798351 0.000000 BFGS: 9868 02:07:37 -653.798345 0.000000 BFGS: 9869 02:07:37 -653.798348 0.000000 BFGS: 9870 02:07:37 -653.798345 0.000000 BFGS: 9871 02:07:37 -653.798348 0.000000 BFGS: 9872 02:07:38 -653.798345 0.000000 BFGS: 9873 02:07:38 -653.798350 0.000000 BFGS: 9874 02:07:38 -653.798345 0.000000 BFGS: 9875 02:07:38 -653.798347 0.000000 BFGS: 9876 02:07:38 -653.798346 0.000000 BFGS: 9877 02:07:38 -653.798348 0.000000 BFGS: 9878 02:07:38 -653.798345 0.000000 BFGS: 9879 02:07:38 -653.798350 0.000000 BFGS: 9880 02:07:38 -653.798345 0.000000 BFGS: 9881 02:07:39 -653.798348 0.000000 BFGS: 9882 02:07:39 -653.798347 0.000000 BFGS: 9883 02:07:39 -653.798347 0.000000 BFGS: 9884 02:07:39 -653.798347 0.000000 BFGS: 9885 02:07:39 -653.798347 0.000000 BFGS: 9886 02:07:39 -653.798349 0.000000 BFGS: 9887 02:07:39 -653.798346 0.000000 BFGS: 9888 02:07:39 -653.798348 0.000000 BFGS: 9889 02:07:39 -653.798346 0.000000 BFGS: 9890 02:07:40 -653.798347 0.000000 BFGS: 9891 02:07:40 -653.798346 0.000000 BFGS: 9892 02:07:40 -653.798348 0.000000 BFGS: 9893 02:07:40 -653.798346 0.000000 BFGS: 9894 02:07:40 -653.798348 0.000000 BFGS: 9895 02:07:40 -653.798349 0.000000 BFGS: 9896 02:07:40 -653.798344 0.000000 BFGS: 9897 02:07:40 -653.798349 0.000000 BFGS: 9898 02:07:40 -653.798345 0.000000 BFGS: 9899 02:07:41 -653.798349 0.000000 BFGS: 9900 02:07:41 -653.798346 0.000000 BFGS: 9901 02:07:41 -653.798349 0.000000 BFGS: 9902 02:07:41 -653.798345 0.000000 BFGS: 9903 02:07:41 -653.798349 0.000000 BFGS: 9904 02:07:41 -653.798344 0.000000 BFGS: 9905 02:07:41 -653.798348 0.000000 BFGS: 9906 02:07:41 -653.798347 0.000000 BFGS: 9907 02:07:41 -653.798349 0.000000 BFGS: 9908 02:07:41 -653.798346 0.000000 BFGS: 9909 02:07:42 -653.798347 0.000000 BFGS: 9910 02:07:42 -653.798347 0.000000 BFGS: 9911 02:07:42 -653.798346 0.000000 BFGS: 9912 02:07:42 -653.798350 0.000000 BFGS: 9913 02:07:42 -653.798345 0.000000 BFGS: 9914 02:07:42 -653.798347 0.000000 BFGS: 9915 02:07:42 -653.798348 0.000000 BFGS: 9916 02:07:42 -653.798346 0.000000 BFGS: 9917 02:07:42 -653.798348 0.000000 BFGS: 9918 02:07:42 -653.798345 0.000000 BFGS: 9919 02:07:43 -653.798349 0.000000 BFGS: 9920 02:07:43 -653.798345 0.000000 BFGS: 9921 02:07:43 -653.798349 0.000000 BFGS: 9922 02:07:43 -653.798346 0.000000 BFGS: 9923 02:07:43 -653.798348 0.000000 BFGS: 9924 02:07:43 -653.798345 0.000000 BFGS: 9925 02:07:43 -653.798349 0.000000 BFGS: 9926 02:07:43 -653.798346 0.000000 BFGS: 9927 02:07:43 -653.798348 0.000000 BFGS: 9928 02:07:43 -653.798345 0.000000 BFGS: 9929 02:07:44 -653.798349 0.000000 BFGS: 9930 02:07:44 -653.798347 0.000000 BFGS: 9931 02:07:44 -653.798346 0.000000 BFGS: 9932 02:07:44 -653.798350 0.000000 BFGS: 9933 02:07:44 -653.798346 0.000000 BFGS: 9934 02:07:44 -653.798347 0.000000 BFGS: 9935 02:07:44 -653.798346 0.000000 BFGS: 9936 02:07:44 -653.798348 0.000000 BFGS: 9937 02:07:44 -653.798345 0.000000 BFGS: 9938 02:07:44 -653.798349 0.000000 BFGS: 9939 02:07:45 -653.798346 0.000000 BFGS: 9940 02:07:45 -653.798348 0.000000 BFGS: 9941 02:07:45 -653.798345 0.000000 BFGS: 9942 02:07:45 -653.798347 0.000000 BFGS: 9943 02:07:45 -653.798350 0.000000 BFGS: 9944 02:07:45 -653.798346 0.000000 BFGS: 9945 02:07:45 -653.798348 0.000000 BFGS: 9946 02:07:45 -653.798345 0.000000 BFGS: 9947 02:07:45 -653.798349 0.000000 BFGS: 9948 02:07:45 -653.798344 0.000000 BFGS: 9949 02:07:45 -653.798351 0.000000 BFGS: 9950 02:07:46 -653.798345 0.000000 BFGS: 9951 02:07:46 -653.798348 0.000000 BFGS: 9952 02:07:46 -653.798346 0.000000 BFGS: 9953 02:07:46 -653.798347 0.000000 BFGS: 9954 02:07:46 -653.798345 0.000000 BFGS: 9955 02:07:46 -653.798351 0.000000 BFGS: 9956 02:07:46 -653.798345 0.000000 BFGS: 9957 02:07:46 -653.798348 0.000000 BFGS: 9958 02:07:46 -653.798346 0.000000 BFGS: 9959 02:07:46 -653.798348 0.000000 BFGS: 9960 02:07:47 -653.798346 0.000000 BFGS: 9961 02:07:47 -653.798348 0.000000 BFGS: 9962 02:07:47 -653.798346 0.000000 BFGS: 9963 02:07:47 -653.798347 0.000000 BFGS: 9964 02:07:47 -653.798346 0.000000 BFGS: 9965 02:07:47 -653.798350 0.000000 BFGS: 9966 02:07:47 -653.798345 0.000000 BFGS: 9967 02:07:47 -653.798348 0.000000 BFGS: 9968 02:07:47 -653.798348 0.000000 BFGS: 9969 02:07:47 -653.798345 0.000000 BFGS: 9970 02:07:48 -653.798348 0.000000 BFGS: 9971 02:07:48 -653.798346 0.000000 BFGS: 9972 02:07:48 -653.798350 0.000000 BFGS: 9973 02:07:48 -653.798345 0.000000 BFGS: 9974 02:07:48 -653.798348 0.000000 BFGS: 9975 02:07:48 -653.798348 0.000000 BFGS: 9976 02:07:48 -653.798345 0.000000 BFGS: 9977 02:07:48 -653.798348 0.000000 BFGS: 9978 02:07:48 -653.798346 0.000000 BFGS: 9979 02:07:48 -653.798350 0.000000 BFGS: 9980 02:07:49 -653.798345 0.000000 BFGS: 9981 02:07:49 -653.798348 0.000000 BFGS: 9982 02:07:49 -653.798345 0.000000 BFGS: 9983 02:07:49 -653.798348 0.000000 BFGS: 9984 02:07:49 -653.798346 0.000000 BFGS: 9985 02:07:49 -653.798349 0.000000 BFGS: 9986 02:07:49 -653.798347 0.000000 BFGS: 9987 02:07:49 -653.798347 0.000000 BFGS: 9988 02:07:49 -653.798348 0.000000 BFGS: 9989 02:07:49 -653.798346 0.000000 BFGS: 9990 02:07:50 -653.798346 0.000000 BFGS: 9991 02:07:50 -653.798345 0.000000 BFGS: 9992 02:07:50 -653.798350 0.000000 BFGS: 9993 02:07:50 -653.798345 0.000000 BFGS: 9994 02:07:50 -653.798347 0.000000 BFGS: 9995 02:07:50 -653.798347 0.000000 BFGS: 9996 02:07:50 -653.798346 0.000000 BFGS: 9997 02:07:50 -653.798347 0.000000 BFGS: 9998 02:07:50 -653.798348 0.000000 BFGS: 9999 02:07:50 -653.798346 0.000000 BFGS: 10000 02:07:50 -653.798347 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.253993616257937e-07 eV/Angstrom Maximum stress component: 1.6698091760045771e-09 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.38403409 0.25074929 0.05570329] [0.61596591 0.75074929 0.44429671] [0.61596591 0.74925071 0.94429671] [0.38403409 0.24925071 0.55570329] [0.54275751 0.38540611 0.78161853] [0.45724249 0.88540611 0.71838147] [0.45724249 0.61459389 0.21838147] [0.54275751 0.11459389 0.28161853] [0.90288048 0.37778533 0.36207681] [0.09711952 0.87778533 0.13792319] [0.09711952 0.62221467 0.63792319] [0.90288048 0.12221467 0.86207681] [0.6282289 0.37692009 0.0370486 ] [0.3717711 0.87692009 0.4629514 ] [0.3717711 0.62307991 0.9629514 ] [0.6282289 0.12307991 0.5370486 ] [0.83631594 0.36287027 0.58739427] [0.16368406 0.86287027 0.91260573] [0.16368406 0.63712973 0.41260573] [0.83631594 0.13712973 0.08739427] [0.28554982 0.45407964 0.01919779] [0.71445018 0.95407964 0.48080221] [0.71445018 0.54592036 0.98080221] [0.28554982 0.04592036 0.51919779] [0.42383311 0.4449509 0.52552255] [0.57616689 0.9449509 0.97447745] [0.57616689 0.5550491 0.47447745] [0.42383311 0.0550491 0.02552255] [0.16594436 0.39890431 0.20247005] [0.83405564 0.89890431 0.29752995] [0.83405564 0.60109569 0.79752995] [0.16594436 0.10109569 0.70247005] [0.53586881 0.36322495 0.11122799] [0.46413119 0.86322495 0.38877201] [0.46413119 0.63677505 0.88877201] [0.53586881 0.13677505 0.61122799] [0.51183301 0.42527781 0.44216392] [0.48816699 0.92527781 0.05783608] [0.48816699 0.57472219 0.55783608] [0.51183301 0.07472219 0.94216392] [0.75906865 0.42168955 0.99493122] [0.24093135 0.92168955 0.50506878] [0.24093135 0.57831045 0.00506878] [0.75906865 0.07831045 0.49493122] [0.30616666 0.36246603 0.55854815] [0.69383334 0.86246603 0.94145185] [0.69383334 0.63753397 0.44145185] [0.30616666 0.13753397 0.05854815]] cellpar = Cell([[7.744972420022911, -3.508906707686009e-18, -0.2506356886697618], [-5.791664849195435e-18, 12.998018588464108, 4.283434633535265e-18], [-10.78571101478444, 6.867923457527247e-18, 6.830731721101729]]) forces = [[ 2.70724864e-08 8.78310975e-08 6.66881901e-09] [-2.70724864e-08 8.78310975e-08 -6.66881901e-09] [-2.70724864e-08 -8.78310975e-08 -6.66881901e-09] [ 2.70724864e-08 -8.78310975e-08 6.66881901e-09] [ 1.69878183e-08 1.85131249e-09 -8.36987615e-08] [-1.69878183e-08 1.85131249e-09 8.36987615e-08] [-1.69878183e-08 -1.85131249e-09 8.36987615e-08] [ 1.69878183e-08 -1.85131249e-09 -8.36987615e-08] [-1.53656593e-09 -3.46201474e-09 4.36574431e-08] [ 1.53656593e-09 -3.46201474e-09 -4.36574431e-08] [ 1.53656593e-09 3.46201474e-09 -4.36574431e-08] [-1.53656593e-09 3.46201474e-09 4.36574431e-08] [-2.87006066e-08 -1.58087044e-08 1.38705099e-08] [ 2.87006066e-08 -1.58087044e-08 -1.38705099e-08] [ 2.87006066e-08 1.58087044e-08 -1.38705099e-08] [-2.87006066e-08 1.58087044e-08 1.38705099e-08] [ 6.55873535e-08 -8.23153830e-08 4.24308830e-08] [-6.55873535e-08 -8.23153830e-08 -4.24308830e-08] [-6.55873535e-08 8.23153830e-08 -4.24308830e-08] [ 6.55873535e-08 8.23153830e-08 4.24308830e-08] [ 4.14796653e-08 -3.40933118e-08 -1.01140527e-08] [-4.14796653e-08 -3.40933118e-08 1.01140527e-08] [-4.14796653e-08 3.40933118e-08 1.01140527e-08] [ 4.14796653e-08 3.40933118e-08 -1.01140527e-08] [-4.34448104e-08 3.26784992e-08 -1.77140520e-08] [ 4.34448104e-08 3.26784992e-08 1.77140520e-08] [ 4.34448104e-08 -3.26784992e-08 1.77140520e-08] [-4.34448104e-08 -3.26784992e-08 -1.77140520e-08] [-9.36659066e-09 -2.31464746e-08 6.34835333e-08] [ 9.36659066e-09 -2.31464746e-08 -6.34835333e-08] [ 9.36659066e-09 2.31464746e-08 -6.34835333e-08] [-9.36659066e-09 2.31464746e-08 6.34835333e-08] [-8.55214861e-08 -2.17239448e-09 -7.56271189e-08] [ 8.55214861e-08 -2.17239448e-09 7.56271189e-08] [ 8.55214861e-08 2.17239448e-09 7.56271189e-08] [-8.55214861e-08 2.17239448e-09 -7.56271189e-08] [ 1.19112174e-07 1.33445773e-07 -6.06565677e-08] [-1.19112174e-07 1.33445773e-07 6.06565677e-08] [-1.19112174e-07 -1.33445773e-07 6.06565677e-08] [ 1.19112174e-07 -1.33445773e-07 -6.06565677e-08] [ 4.54497794e-08 -1.06971543e-07 -2.25399362e-07] [-4.54497794e-08 -1.06971543e-07 2.25399362e-07] [-4.54497794e-08 1.06971543e-07 2.25399362e-07] [ 4.54497794e-08 1.06971543e-07 -2.25399362e-07] [ 3.83559014e-08 1.86012452e-07 -2.60045711e-08] [-3.83559014e-08 1.86012452e-07 2.60045711e-08] [-3.83559014e-08 -1.86012452e-07 2.60045711e-08] [ 3.83559014e-08 -1.86012452e-07 -2.60045711e-08]] stress = [-1.49980285e-09 1.66980918e-09 -2.05137206e-10 -3.72034762e-25 -8.61965766e-12 -1.93107995e-27] energy per atom = -13.62079889611748 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP48_14_8e_4e, while relaxed is A2B_mC48_15_ae3f_2f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1