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 22:24:52 -660.475840 2.2220 BFGS: 1 22:24:52 -661.960358 1.1325 BFGS: 2 22:24:52 -662.415727 0.6059 BFGS: 3 22:24:52 -662.521880 0.2391 BFGS: 4 22:24:52 -662.531720 0.2301 BFGS: 5 22:24:52 -662.539395 0.2225 BFGS: 6 22:24:52 -662.551424 0.2102 BFGS: 7 22:24:52 -662.560288 0.1927 BFGS: 8 22:24:52 -662.566934 0.1750 BFGS: 9 22:24:52 -662.572346 0.1562 BFGS: 10 22:24:52 -662.577568 0.1328 BFGS: 11 22:24:52 -662.582569 0.1182 BFGS: 12 22:24:52 -662.588400 0.1739 BFGS: 13 22:24:52 -662.592109 0.2032 BFGS: 14 22:24:52 -662.600904 0.1897 BFGS: 15 22:24:52 -662.609543 0.1806 BFGS: 16 22:24:52 -662.614079 0.1068 BFGS: 17 22:24:52 -662.616502 0.0713 BFGS: 18 22:24:52 -662.619097 0.0517 BFGS: 19 22:24:52 -662.620540 0.0718 BFGS: 20 22:24:52 -662.620237 0.0647 BFGS: 21 22:24:52 -662.619883 0.0331 BFGS: 22 22:24:52 -662.620460 0.0313 BFGS: 23 22:24:52 -662.620980 0.0393 BFGS: 24 22:24:52 -662.621536 0.0396 BFGS: 25 22:24:52 -662.621926 0.0366 BFGS: 26 22:24:52 -662.622195 0.0370 BFGS: 27 22:24:52 -662.622386 0.0363 BFGS: 28 22:24:52 -662.622559 0.0346 BFGS: 29 22:24:52 -662.622756 0.0323 BFGS: 30 22:24:52 -662.622980 0.0298 BFGS: 31 22:24:52 -662.623225 0.0273 BFGS: 32 22:24:52 -662.623514 0.0299 BFGS: 33 22:24:52 -662.624199 0.0274 BFGS: 34 22:24:52 -662.624747 0.0228 BFGS: 35 22:24:52 -662.624916 0.0223 BFGS: 36 22:24:52 -662.625101 0.0217 BFGS: 37 22:24:52 -662.625322 0.0224 BFGS: 38 22:24:52 -662.625482 0.0188 BFGS: 39 22:24:52 -662.625572 0.0183 BFGS: 40 22:24:52 -662.625710 0.0216 BFGS: 41 22:24:52 -662.626041 0.0434 BFGS: 42 22:24:52 -662.626598 0.0632 BFGS: 43 22:24:52 -662.627306 0.0645 BFGS: 44 22:24:52 -662.627127 0.0360 BFGS: 45 22:24:52 -662.627272 0.0095 BFGS: 46 22:24:53 -662.627329 0.0097 BFGS: 47 22:24:53 -662.627357 0.0101 BFGS: 48 22:24:53 -662.627401 0.0156 BFGS: 49 22:24:53 -662.627421 0.0144 BFGS: 50 22:24:53 -662.627455 0.0078 BFGS: 51 22:24:53 -662.627466 0.0052 BFGS: 52 22:24:53 -662.627476 0.0053 BFGS: 53 22:24:53 -662.627489 0.0054 BFGS: 54 22:24:53 -662.627494 0.0053 BFGS: 55 22:24:53 -662.627504 0.0052 BFGS: 56 22:24:53 -662.627517 0.0049 BFGS: 57 22:24:53 -662.627531 0.0051 BFGS: 58 22:24:53 -662.627547 0.0061 BFGS: 59 22:24:53 -662.627579 0.0065 BFGS: 60 22:24:53 -662.627956 0.0056 BFGS: 61 22:24:53 -662.627974 0.0050 BFGS: 62 22:24:53 -662.627985 0.0041 BFGS: 63 22:24:53 -662.627998 0.0039 BFGS: 64 22:24:53 -662.627994 0.0039 BFGS: 65 22:24:53 -662.627992 0.0043 BFGS: 66 22:24:53 -662.627991 0.0042 BFGS: 67 22:24:53 -662.627979 0.0041 BFGS: 68 22:24:53 -662.627998 0.0044 BFGS: 69 22:24:53 -662.628007 0.0044 BFGS: 70 22:24:53 -662.628074 0.0039 BFGS: 71 22:24:53 -662.628089 0.0032 BFGS: 72 22:24:53 -662.628149 0.0028 BFGS: 73 22:24:53 -662.627795 0.0022 BFGS: 74 22:24:53 -662.627795 0.0021 BFGS: 75 22:24:53 -662.627802 0.0021 BFGS: 76 22:24:53 -662.627812 0.0015 BFGS: 77 22:24:53 -662.627818 0.0015 BFGS: 78 22:24:53 -662.627826 0.0013 BFGS: 79 22:24:53 -662.627826 0.0014 BFGS: 80 22:24:53 -662.627825 0.0012 BFGS: 81 22:24:53 -662.627827 0.0012 BFGS: 82 22:24:53 -662.627833 0.0012 BFGS: 83 22:24:53 -662.627830 0.0012 BFGS: 84 22:24:53 -662.627837 0.0012 BFGS: 85 22:24:53 -662.627835 0.0012 BFGS: 86 22:24:53 -662.627839 0.0012 BFGS: 87 22:24:53 -662.627850 0.0012 BFGS: 88 22:24:53 -662.627843 0.0012 BFGS: 89 22:24:53 -662.627848 0.0012 BFGS: 90 22:24:53 -662.627842 0.0011 BFGS: 91 22:24:53 -662.627843 0.0011 BFGS: 92 22:24:53 -662.627841 0.0011 BFGS: 93 22:24:53 -662.627841 0.0013 BFGS: 94 22:24:53 -662.627838 0.0012 BFGS: 95 22:24:53 -662.627833 0.0010 BFGS: 96 22:24:53 -662.627838 0.0011 BFGS: 97 22:24:53 -662.627842 0.0010 BFGS: 98 22:24:53 -662.627844 0.0006 BFGS: 99 22:24:53 -662.627828 0.0007 BFGS: 100 22:24:53 -662.627835 0.0007 BFGS: 101 22:24:53 -662.627841 0.0007 BFGS: 102 22:24:53 -662.627831 0.0009 BFGS: 103 22:24:53 -662.627832 0.0008 BFGS: 104 22:24:53 -662.627825 0.0006 BFGS: 105 22:24:53 -662.627827 0.0006 BFGS: 106 22:24:53 -662.627838 0.0005 BFGS: 107 22:24:53 -662.627835 0.0003 BFGS: 108 22:24:53 -662.627833 0.0002 BFGS: 109 22:24:53 -662.627832 0.0001 BFGS: 110 22:24:53 -662.627823 0.0000 BFGS: 111 22:24:53 -662.627838 0.0000 BFGS: 112 22:24:53 -662.627840 0.0001 BFGS: 113 22:24:53 -662.627838 0.0001 BFGS: 114 22:24:53 -662.627828 0.0001 BFGS: 115 22:24:53 -662.627837 0.0001 BFGS: 116 22:24:53 -662.627839 0.0001 BFGS: 117 22:24:53 -662.627834 0.0000 BFGS: 118 22:24:53 -662.627833 0.0000 BFGS: 119 22:24:53 -662.627826 0.0000 BFGS: 120 22:24:53 -662.627822 0.0000 BFGS: 121 22:24:53 -662.627828 0.0000 BFGS: 122 22:24:53 -662.627831 0.0000 BFGS: 123 22:24:53 -662.627825 0.0000 BFGS: 124 22:24:53 -662.627825 0.0000 BFGS: 125 22:24:53 -662.627830 0.0000 BFGS: 126 22:24:53 -662.627826 0.0000 BFGS: 127 22:24:53 -662.627829 0.0000 BFGS: 128 22:24:53 -662.627827 0.0000 BFGS: 129 22:24:53 -662.627830 0.0000 BFGS: 130 22:24:53 -662.627829 0.0000 BFGS: 131 22:24:53 -662.627831 0.0000 BFGS: 132 22:24:53 -662.627827 0.0000 BFGS: 133 22:24:53 -662.627831 0.0000 BFGS: 134 22:24:53 -662.627828 0.0000 BFGS: 135 22:24:53 -662.627830 0.0000 BFGS: 136 22:24:53 -662.627829 0.0000 BFGS: 137 22:24:53 -662.627830 0.0000 BFGS: 138 22:24:53 -662.627827 0.0000 BFGS: 139 22:24:53 -662.627830 0.0000 BFGS: 140 22:24:53 -662.627833 0.0000 BFGS: 141 22:24:54 -662.627828 0.0000 BFGS: 142 22:24:54 -662.627830 0.0000 BFGS: 143 22:24:54 -662.627830 0.0000 BFGS: 144 22:24:54 -662.627831 0.0000 BFGS: 145 22:24:54 -662.627830 0.0000 BFGS: 146 22:24:54 -662.627825 0.0000 BFGS: 147 22:24:54 -662.627830 0.0000 BFGS: 148 22:24:54 -662.627835 0.0000 BFGS: 149 22:24:54 -662.627829 0.0000 BFGS: 150 22:24:54 -662.627827 0.0000 BFGS: 151 22:24:54 -662.627832 0.0000 BFGS: 152 22:24:54 -662.627825 0.0000 BFGS: 153 22:24:54 -662.627829 0.0000 BFGS: 154 22:24:54 -662.627828 0.0000 BFGS: 155 22:24:54 -662.627828 0.0000 BFGS: 156 22:24:54 -662.627829 0.0000 BFGS: 157 22:24:54 -662.627827 0.0000 BFGS: 158 22:24:54 -662.627830 0.0000 BFGS: 159 22:24:54 -662.627827 0.0000 BFGS: 160 22:24:54 -662.627829 0.0000 BFGS: 161 22:24:54 -662.627826 0.0000 BFGS: 162 22:24:54 -662.627831 0.0000 BFGS: 163 22:24:54 -662.627827 0.0000 BFGS: 164 22:24:54 -662.627832 0.0000 BFGS: 165 22:24:54 -662.627826 0.0000 BFGS: 166 22:24:54 -662.627829 0.0000 BFGS: 167 22:24:54 -662.627828 0.0000 BFGS: 168 22:24:54 -662.627828 0.0000 BFGS: 169 22:24:54 -662.627828 0.0000 BFGS: 170 22:24:54 -662.627829 0.0000 BFGS: 171 22:24:54 -662.627828 0.0000 BFGS: 172 22:24:54 -662.627828 0.0000 BFGS: 173 22:24:54 -662.627829 0.0000 BFGS: 174 22:24:54 -662.627827 0.0000 BFGS: 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-662.627827 0.0000 BFGS: 202 22:24:54 -662.627827 0.0000 BFGS: 203 22:24:54 -662.627830 0.0000 BFGS: 204 22:24:54 -662.627826 0.0000 BFGS: 205 22:24:54 -662.627829 0.0000 BFGS: 206 22:24:54 -662.627828 0.0000 BFGS: 207 22:24:54 -662.627828 0.0000 BFGS: 208 22:24:54 -662.627827 0.0000 BFGS: 209 22:24:54 -662.627830 0.0000 BFGS: 210 22:24:54 -662.627827 0.0000 BFGS: 211 22:24:54 -662.627829 0.0000 BFGS: 212 22:24:54 -662.627829 0.0000 BFGS: 213 22:24:54 -662.627828 0.0000 BFGS: 214 22:24:54 -662.627829 0.0000 BFGS: 215 22:24:54 -662.627828 0.0000 BFGS: 216 22:24:54 -662.627828 0.0000 BFGS: 217 22:24:54 -662.627829 0.0000 BFGS: 218 22:24:54 -662.627828 0.0000 BFGS: 219 22:24:54 -662.627828 0.0000 BFGS: 220 22:24:54 -662.627827 0.0000 BFGS: 221 22:24:54 -662.627828 0.0000 BFGS: 222 22:24:54 -662.627828 0.0000 BFGS: 223 22:24:54 -662.627826 0.0000 BFGS: 224 22:24:54 -662.627832 0.0000 BFGS: 225 22:24:54 -662.627825 0.0000 BFGS: 226 22:24:54 -662.627831 0.0000 BFGS: 227 22:24:54 -662.627826 0.0000 BFGS: 228 22:24:54 -662.627831 0.0000 BFGS: 229 22:24:54 -662.627826 0.0000 BFGS: 230 22:24:54 -662.627829 0.0000 BFGS: 231 22:24:54 -662.627828 0.0000 BFGS: 232 22:24:54 -662.627826 0.0000 BFGS: 233 22:24:54 -662.627828 0.0000 BFGS: 234 22:24:55 -662.627828 0.0000 BFGS: 235 22:24:55 -662.627829 0.0000 BFGS: 236 22:24:55 -662.627828 0.0000 BFGS: 237 22:24:55 -662.627829 0.0000 BFGS: 238 22:24:55 -662.627827 0.0000 BFGS: 239 22:24:55 -662.627829 0.0000 BFGS: 240 22:24:55 -662.627828 0.0000 BFGS: 241 22:24:55 -662.627829 0.0000 BFGS: 242 22:24:55 -662.627827 0.0000 BFGS: 243 22:24:55 -662.627829 0.0000 BFGS: 244 22:24:55 -662.627828 0.0000 BFGS: 245 22:24:55 -662.627829 0.0000 BFGS: 246 22:24:55 -662.627828 0.0000 BFGS: 247 22:24:55 -662.627827 0.0000 BFGS: 248 22:24:55 -662.627828 0.0000 BFGS: 249 22:24:55 -662.627829 0.0000 BFGS: 250 22:24:55 -662.627828 0.0000 BFGS: 251 22:24:55 -662.627827 0.0000 BFGS: 252 22:24:55 -662.627830 0.0000 BFGS: 253 22:24:55 -662.627826 0.0000 BFGS: 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-662.627826 0.0000 BFGS: 281 22:24:55 -662.627832 0.0000 BFGS: 282 22:24:55 -662.627825 0.0000 BFGS: 283 22:24:55 -662.627831 0.0000 BFGS: 284 22:24:55 -662.627825 0.0000 BFGS: 285 22:24:55 -662.627831 0.0000 BFGS: 286 22:24:55 -662.627826 0.0000 BFGS: 287 22:24:55 -662.627831 0.0000 BFGS: 288 22:24:55 -662.627826 0.0000 BFGS: 289 22:24:55 -662.627830 0.0000 BFGS: 290 22:24:55 -662.627826 0.0000 BFGS: 291 22:24:55 -662.627828 0.0000 BFGS: 292 22:24:55 -662.627828 0.0000 BFGS: 293 22:24:55 -662.627827 0.0000 BFGS: 294 22:24:55 -662.627829 0.0000 BFGS: 295 22:24:55 -662.627827 0.0000 BFGS: 296 22:24:55 -662.627830 0.0000 BFGS: 297 22:24:55 -662.627827 0.0000 BFGS: 298 22:24:55 -662.627827 0.0000 BFGS: 299 22:24:55 -662.627828 0.0000 BFGS: 300 22:24:55 -662.627829 0.0000 BFGS: 301 22:24:55 -662.627828 0.0000 BFGS: 302 22:24:55 -662.627827 0.0000 BFGS: 303 22:24:55 -662.627826 0.0000 BFGS: 304 22:24:55 -662.627830 0.0000 BFGS: 305 22:24:55 -662.627827 0.0000 BFGS: 306 22:24:55 -662.627830 0.0000 BFGS: 307 22:24:55 -662.627826 0.0000 BFGS: 308 22:24:55 -662.627830 0.0000 BFGS: 309 22:24:55 -662.627827 0.0000 BFGS: 310 22:24:55 -662.627828 0.0000 BFGS: 311 22:24:55 -662.627829 0.0000 BFGS: 312 22:24:55 -662.627827 0.0000 BFGS: 313 22:24:55 -662.627830 0.0000 BFGS: 314 22:24:55 -662.627827 0.0000 BFGS: 315 22:24:55 -662.627830 0.0000 BFGS: 316 22:24:55 -662.627827 0.0000 BFGS: 317 22:24:55 -662.627830 0.0000 BFGS: 318 22:24:55 -662.627825 0.0000 BFGS: 319 22:24:55 -662.627829 0.0000 BFGS: 320 22:24:55 -662.627828 0.0000 BFGS: 321 22:24:55 -662.627828 0.0000 BFGS: 322 22:24:55 -662.627828 0.0000 BFGS: 323 22:24:55 -662.627829 0.0000 BFGS: 324 22:24:55 -662.627827 0.0000 BFGS: 325 22:24:55 -662.627831 0.0000 BFGS: 326 22:24:55 -662.627826 0.0000 BFGS: 327 22:24:56 -662.627829 0.0000 BFGS: 328 22:24:56 -662.627828 0.0000 BFGS: 329 22:24:56 -662.627829 0.0000 BFGS: 330 22:24:56 -662.627828 0.0000 BFGS: 331 22:24:56 -662.627827 0.0000 BFGS: 332 22:24:56 -662.627830 0.0000 BFGS: 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22:26:45 -662.627826 0.0000 BFGS: 9943 22:26:45 -662.627827 0.0000 BFGS: 9944 22:26:45 -662.627830 0.0000 BFGS: 9945 22:26:45 -662.627827 0.0000 BFGS: 9946 22:26:45 -662.627830 0.0000 BFGS: 9947 22:26:45 -662.627826 0.0000 BFGS: 9948 22:26:45 -662.627828 0.0000 BFGS: 9949 22:26:45 -662.627828 0.0000 BFGS: 9950 22:26:45 -662.627828 0.0000 BFGS: 9951 22:26:45 -662.627828 0.0000 BFGS: 9952 22:26:45 -662.627828 0.0000 BFGS: 9953 22:26:45 -662.627827 0.0000 BFGS: 9954 22:26:45 -662.627830 0.0000 BFGS: 9955 22:26:45 -662.627825 0.0000 BFGS: 9956 22:26:45 -662.627830 0.0000 BFGS: 9957 22:26:45 -662.627828 0.0000 BFGS: 9958 22:26:45 -662.627828 0.0000 BFGS: 9959 22:26:45 -662.627828 0.0000 BFGS: 9960 22:26:45 -662.627828 0.0000 BFGS: 9961 22:26:45 -662.627828 0.0000 BFGS: 9962 22:26:45 -662.627829 0.0000 BFGS: 9963 22:26:45 -662.627827 0.0000 BFGS: 9964 22:26:45 -662.627829 0.0000 BFGS: 9965 22:26:45 -662.627828 0.0000 BFGS: 9966 22:26:45 -662.627827 0.0000 BFGS: 9967 22:26:45 -662.627828 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22:26:45 -662.627828 0.0000 BFGS: 9994 22:26:45 -662.627829 0.0000 BFGS: 9995 22:26:45 -662.627828 0.0000 BFGS: 9996 22:26:45 -662.627829 0.0000 BFGS: 9997 22:26:45 -662.627827 0.0000 BFGS: 9998 22:26:45 -662.627828 0.0000 BFGS: 9999 22:26:45 -662.627829 0.0000 BFGS: 10000 22:26:45 -662.627827 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.593907706309848e-07 eV/Angstrom Maximum stress component: 3.03179391792492e-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 = [[5.52829622e-01 3.60546142e-01 3.23437281e-01] [4.47170378e-01 8.60546142e-01 1.76562719e-01] [4.47170378e-01 6.39453858e-01 6.76562719e-01] [5.52829622e-01 1.39453858e-01 8.23437281e-01] [5.32847193e-01 3.70323420e-01 9.60775152e-01] [4.67152807e-01 8.70323420e-01 5.39224848e-01] [4.67152807e-01 6.29676580e-01 3.92248477e-02] [5.32847193e-01 1.29676580e-01 4.60775152e-01] [2.53580034e-01 4.64835365e-01 4.82888720e-01] [7.46419966e-01 9.64835365e-01 1.71112802e-02] [7.46419966e-01 5.35164635e-01 5.17111280e-01] [2.53580034e-01 3.51646348e-02 9.82888720e-01] [2.46419967e-01 4.64835365e-01 1.71112817e-02] [7.53580033e-01 9.64835365e-01 4.82888718e-01] [7.53580033e-01 5.35164635e-01 9.82888718e-01] [2.46419967e-01 3.51646349e-02 5.17111282e-01] [9.67152807e-01 3.70323421e-01 5.39224850e-01] [3.28471928e-02 8.70323421e-01 9.60775150e-01] [3.28471928e-02 6.29676579e-01 4.60775150e-01] [9.67152807e-01 1.29676579e-01 3.92248502e-02] [9.47170378e-01 3.60546142e-01 1.76562722e-01] [5.28296219e-02 8.60546142e-01 3.23437278e-01] [5.28296219e-02 6.39453858e-01 8.23437278e-01] [9.47170378e-01 1.39453858e-01 6.76562722e-01] [2.50000000e-01 2.50000000e-01 1.13651577e-09] [7.50000000e-01 7.50000000e-01 4.99999999e-01] [7.50000000e-01 7.50000000e-01 9.99999999e-01] [2.50000000e-01 2.50000000e-01 5.00000001e-01] [7.50000000e-01 3.74645469e-01 7.50000001e-01] [2.50000000e-01 8.74645469e-01 7.49999999e-01] [2.50000000e-01 6.25354531e-01 2.49999999e-01] [7.50000000e-01 1.25354531e-01 2.50000001e-01] [3.87417661e-01 3.57231450e-01 7.06501853e-02] [6.12582339e-01 8.57231450e-01 4.29349815e-01] [6.12582339e-01 6.42768550e-01 9.29349815e-01] [3.87417661e-01 1.42768550e-01 5.70650185e-01] [1.12582339e-01 3.57231451e-01 4.29349817e-01] [8.87417661e-01 8.57231451e-01 7.06501830e-02] [8.87417661e-01 6.42768549e-01 5.70650183e-01] [1.12582339e-01 1.42768549e-01 9.29349817e-01] [7.48180947e-01 4.06461839e-01 9.62781900e-01] [2.51819053e-01 9.06461839e-01 5.37218100e-01] [2.51819053e-01 5.93538161e-01 3.72181002e-02] [7.48180947e-01 9.35381611e-02 4.62781900e-01] [7.51819052e-01 4.06461839e-01 5.37218102e-01] [2.48180948e-01 9.06461839e-01 9.62781898e-01] [2.48180948e-01 5.93538161e-01 4.62781898e-01] [7.51819052e-01 9.35381610e-02 3.72181018e-02]] cellpar = Cell([[7.262385385584591, -7.31771883563463e-20, -0.018793269584150576], [-1.1832676465430695e-19, 12.62688527256476, 9.283460613469531e-19], [-3.651840291392463, 5.026339508081266e-19, 6.34106526711939]]) forces = [[ 1.50088877e-08 1.26358123e-08 -4.69342180e-09] [-1.50088877e-08 1.26358123e-08 4.69342180e-09] [-1.50088877e-08 -1.26358123e-08 4.69342180e-09] [ 1.50088877e-08 -1.26358123e-08 -4.69342180e-09] [-4.43627840e-08 6.95658509e-08 8.52065490e-09] [ 4.43627840e-08 6.95658509e-08 -8.52065490e-09] [ 4.43627840e-08 -6.95658509e-08 -8.52065490e-09] [-4.43627840e-08 -6.95658509e-08 8.52065490e-09] [ 2.20155675e-08 2.49959536e-08 1.43926611e-08] [-2.20155675e-08 2.49959536e-08 -1.43926611e-08] [-2.20155675e-08 -2.49959536e-08 -1.43926611e-08] [ 2.20155675e-08 -2.49959536e-08 1.43926611e-08] [-3.69706718e-08 -1.21324475e-08 -1.95028850e-08] [ 3.69706718e-08 -1.21324475e-08 1.95028850e-08] [ 3.69706718e-08 1.21324475e-08 1.95028850e-08] [-3.69706718e-08 1.21324475e-08 -1.95028850e-08] [-9.55683668e-08 5.22637426e-08 2.37307324e-08] [ 9.55683668e-08 5.22637426e-08 -2.37307324e-08] [ 9.55683668e-08 -5.22637426e-08 -2.37307324e-08] [-9.55683668e-08 -5.22637426e-08 2.37307324e-08] [-7.09918042e-08 7.91314295e-09 -5.02208306e-08] [ 7.09918042e-08 7.91314295e-09 5.02208306e-08] [ 7.09918042e-08 -7.91314295e-09 5.02208306e-08] [-7.09918042e-08 -7.91314295e-09 -5.02208306e-08] [ 3.88482260e-08 1.34264169e-08 -1.30297724e-08] [-3.88482260e-08 1.34264169e-08 1.30297724e-08] [-3.88482260e-08 -1.34264169e-08 1.30297724e-08] [ 3.88482260e-08 -1.34264169e-08 -1.30297724e-08] [-4.41934113e-08 1.68426453e-08 5.52636545e-08] [ 4.41934113e-08 1.68426453e-08 -5.52636545e-08] [ 4.41934113e-08 -1.68426453e-08 -5.52636545e-08] [-4.41934113e-08 -1.68426453e-08 5.52636545e-08] [-2.53924428e-08 2.06099952e-07 -5.58565190e-08] [ 2.53924428e-08 2.06099952e-07 5.58565190e-08] [ 2.53924428e-08 -2.06099952e-07 5.58565190e-08] [-2.53924428e-08 -2.06099952e-07 -5.58565190e-08] [ 1.04077132e-07 -2.59390771e-07 -8.57745935e-08] [-1.04077132e-07 -2.59390771e-07 8.57745935e-08] [-1.04077132e-07 2.59390771e-07 8.57745935e-08] [ 1.04077132e-07 2.59390771e-07 -8.57745935e-08] [-6.74184472e-08 2.20976365e-07 -4.02871123e-08] [ 6.74184472e-08 2.20976365e-07 4.02871123e-08] [ 6.74184472e-08 -2.20976365e-07 4.02871123e-08] [-6.74184472e-08 -2.20976365e-07 -4.02871123e-08] [-4.23296922e-09 -1.75958853e-07 -5.16317425e-08] [ 4.23296922e-09 -1.75958853e-07 5.16317425e-08] [ 4.23296922e-09 1.75958853e-07 5.16317425e-08] [-4.23296922e-09 1.75958853e-07 -5.16317425e-08]] stress = [-2.39731731e-09 -3.03179392e-09 -6.33739718e-10 2.20691550e-29 -2.57948395e-10 5.47791159e-29] energy per atom = -13.804746404944742 =============================================== ==== 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 22:26:48 -647.399576 1.8810 BFGS: 1 22:26:48 -648.129620 0.9847 BFGS: 2 22:26:48 -648.473448 0.6349 BFGS: 3 22:26:48 -648.556215 0.4366 BFGS: 4 22:26:48 -648.596335 0.4362 BFGS: 5 22:26:48 -648.647335 0.4450 BFGS: 6 22:26:48 -648.759990 0.6598 BFGS: 7 22:26:48 -648.892729 0.7958 BFGS: 8 22:26:48 -649.040179 0.8462 BFGS: 9 22:26:48 -649.201158 0.9199 BFGS: 10 22:26:48 -649.402401 1.1542 BFGS: 11 22:26:48 -649.672372 1.3934 BFGS: 12 22:26:48 -650.030409 1.6020 BFGS: 13 22:26:49 -650.452555 1.7122 BFGS: 14 22:26:49 -650.872499 1.6057 BFGS: 15 22:26:49 -651.190471 1.2107 BFGS: 16 22:26:49 -651.450281 1.3178 BFGS: 17 22:26:49 -651.861952 1.0864 BFGS: 18 22:26:49 -652.338497 0.9313 BFGS: 19 22:26:49 -652.611240 0.8623 BFGS: 20 22:26:49 -652.773869 0.5669 BFGS: 21 22:26:49 -652.899002 0.6608 BFGS: 22 22:26:49 -653.027002 0.5935 BFGS: 23 22:26:49 -653.112399 0.4081 BFGS: 24 22:26:49 -653.151721 0.2721 BFGS: 25 22:26:49 -653.189871 0.3218 BFGS: 26 22:26:49 -653.231121 0.3190 BFGS: 27 22:26:49 -653.272370 0.2855 BFGS: 28 22:26:49 -653.306243 0.2265 BFGS: 29 22:26:49 -653.330756 0.2130 BFGS: 30 22:26:49 -653.358339 0.2677 BFGS: 31 22:26:49 -653.384489 0.1954 BFGS: 32 22:26:49 -653.400144 0.1777 BFGS: 33 22:26:49 -653.409906 0.1639 BFGS: 34 22:26:49 -653.420662 0.1344 BFGS: 35 22:26:49 -653.436020 0.1857 BFGS: 36 22:26:49 -653.454484 0.1854 BFGS: 37 22:26:49 -653.472601 0.1645 BFGS: 38 22:26:49 -653.485675 0.1870 BFGS: 39 22:26:49 -653.499780 0.1683 BFGS: 40 22:26:49 -653.510424 0.1410 BFGS: 41 22:26:49 -653.523157 0.1433 BFGS: 42 22:26:49 -653.536099 0.1493 BFGS: 43 22:26:49 -653.547708 0.1291 BFGS: 44 22:26:49 -653.556689 0.1142 BFGS: 45 22:26:49 -653.563517 0.1014 BFGS: 46 22:26:49 -653.567260 0.1011 BFGS: 47 22:26:49 -653.569590 0.1018 BFGS: 48 22:26:49 -653.572983 0.0974 BFGS: 49 22:26:49 -653.576653 0.0956 BFGS: 50 22:26:49 -653.581400 0.0945 BFGS: 51 22:26:49 -653.587930 0.0986 BFGS: 52 22:26:49 -653.593956 0.0958 BFGS: 53 22:26:49 -653.601036 0.1288 BFGS: 54 22:26:49 -653.608357 0.1329 BFGS: 55 22:26:49 -653.613912 0.0807 BFGS: 56 22:26:49 -653.617468 0.0753 BFGS: 57 22:26:49 -653.619720 0.0664 BFGS: 58 22:26:49 -653.623501 0.0638 BFGS: 59 22:26:49 -653.627102 0.0856 BFGS: 60 22:26:49 -653.631391 0.0964 BFGS: 61 22:26:49 -653.635267 0.0858 BFGS: 62 22:26:49 -653.638743 0.0656 BFGS: 63 22:26:49 -653.642692 0.0782 BFGS: 64 22:26:49 -653.645535 0.0788 BFGS: 65 22:26:49 -653.649075 0.0908 BFGS: 66 22:26:49 -653.651540 0.1229 BFGS: 67 22:26:49 -653.659662 0.1237 BFGS: 68 22:26:49 -653.667831 0.1056 BFGS: 69 22:26:49 -653.672915 0.0968 BFGS: 70 22:26:49 -653.680738 0.0865 BFGS: 71 22:26:49 -653.689161 0.0768 BFGS: 72 22:26:49 -653.693083 0.0752 BFGS: 73 22:26:49 -653.699207 0.0725 BFGS: 74 22:26:49 -653.704865 0.0701 BFGS: 75 22:26:49 -653.710704 0.0712 BFGS: 76 22:26:49 -653.715567 0.0669 BFGS: 77 22:26:49 -653.722241 0.0615 BFGS: 78 22:26:49 -653.725097 0.0698 BFGS: 79 22:26:49 -653.727659 0.0744 BFGS: 80 22:26:49 -653.730071 0.0842 BFGS: 81 22:26:49 -653.734750 0.0974 BFGS: 82 22:26:49 -653.739973 0.0971 BFGS: 83 22:26:49 -653.740439 0.0837 BFGS: 84 22:26:49 -653.745641 0.0642 BFGS: 85 22:26:49 -653.749043 0.0492 BFGS: 86 22:26:49 -653.752076 0.0424 BFGS: 87 22:26:49 -653.752767 0.0415 BFGS: 88 22:26:49 -653.753030 0.0358 BFGS: 89 22:26:49 -653.753651 0.0350 BFGS: 90 22:26:49 -653.754146 0.0392 BFGS: 91 22:26:49 -653.754326 0.0381 BFGS: 92 22:26:49 -653.756413 0.0494 BFGS: 93 22:26:49 -653.758043 0.0485 BFGS: 94 22:26:49 -653.762969 0.0481 BFGS: 95 22:26:49 -653.765590 0.0514 BFGS: 96 22:26:49 -653.765286 0.0553 BFGS: 97 22:26:49 -653.766397 0.0563 BFGS: 98 22:26:49 -653.767375 0.0550 BFGS: 99 22:26:49 -653.768192 0.0506 BFGS: 100 22:26:49 -653.769098 0.0475 BFGS: 101 22:26:49 -653.771456 0.0445 BFGS: 102 22:26:49 -653.773186 0.0418 BFGS: 103 22:26:49 -653.774286 0.0462 BFGS: 104 22:26:49 -653.776493 0.0506 BFGS: 105 22:26:50 -653.777609 0.0398 BFGS: 106 22:26:50 -653.780121 0.0399 BFGS: 107 22:26:50 -653.780602 0.0387 BFGS: 108 22:26:50 -653.780975 0.0378 BFGS: 109 22:26:50 -653.781527 0.0359 BFGS: 110 22:26:50 -653.781969 0.0461 BFGS: 111 22:26:50 -653.786142 0.0619 BFGS: 112 22:26:50 -653.787945 0.0648 BFGS: 113 22:26:50 -653.789212 0.0596 BFGS: 114 22:26:50 -653.791134 0.0483 BFGS: 115 22:26:50 -653.792351 0.0363 BFGS: 116 22:26:50 -653.791969 0.0247 BFGS: 117 22:26:50 -653.791573 0.0226 BFGS: 118 22:26:50 -653.791168 0.0189 BFGS: 119 22:26:50 -653.791368 0.0163 BFGS: 120 22:26:50 -653.791619 0.0152 BFGS: 121 22:26:50 -653.791768 0.0147 BFGS: 122 22:26:50 -653.792192 0.0155 BFGS: 123 22:26:50 -653.792568 0.0159 BFGS: 124 22:26:50 -653.792726 0.0162 BFGS: 125 22:26:50 -653.792776 0.0160 BFGS: 126 22:26:50 -653.792770 0.0153 BFGS: 127 22:26:50 -653.792471 0.0143 BFGS: 128 22:26:50 -653.792473 0.0132 BFGS: 129 22:26:50 -653.792531 0.0130 BFGS: 130 22:26:50 -653.792756 0.0154 BFGS: 131 22:26:50 -653.794852 0.0201 BFGS: 132 22:26:50 -653.796590 0.0182 BFGS: 133 22:26:50 -653.797589 0.0085 BFGS: 134 22:26:50 -653.798312 0.0018 BFGS: 135 22:26:50 -653.798315 0.0017 BFGS: 136 22:26:50 -653.797967 0.0017 BFGS: 137 22:26:50 -653.797963 0.0017 BFGS: 138 22:26:50 -653.797972 0.0017 BFGS: 139 22:26:50 -653.797963 0.0016 BFGS: 140 22:26:50 -653.797975 0.0025 BFGS: 141 22:26:50 -653.798325 0.0031 BFGS: 142 22:26:50 -653.798342 0.0024 BFGS: 143 22:26:50 -653.798353 0.0009 BFGS: 144 22:26:50 -653.798355 0.0001 BFGS: 145 22:26:50 -653.798348 0.0001 BFGS: 146 22:26:50 -653.798349 0.0000 BFGS: 147 22:26:50 -653.798350 0.0000 BFGS: 148 22:26:50 -653.798352 0.0000 BFGS: 149 22:26:50 -653.798353 0.0000 BFGS: 150 22:26:50 -653.798345 0.0000 BFGS: 151 22:26:50 -653.798348 0.0000 BFGS: 152 22:26:50 -653.798349 0.0000 BFGS: 153 22:26:50 -653.798352 0.0000 BFGS: 154 22:26:50 -653.798342 0.0000 BFGS: 155 22:26:50 -653.798346 0.0000 BFGS: 156 22:26:50 -653.798351 0.0000 BFGS: 157 22:26:50 -653.798346 0.0000 BFGS: 158 22:26:50 -653.798345 0.0000 BFGS: 159 22:26:50 -653.798353 0.0000 BFGS: 160 22:26:50 -653.798343 0.0000 BFGS: 161 22:26:50 -653.798347 0.0000 BFGS: 162 22:26:50 -653.798347 0.0000 BFGS: 163 22:26:50 -653.798347 0.0000 BFGS: 164 22:26:50 -653.798345 0.0000 BFGS: 165 22:26:50 -653.798346 0.0000 BFGS: 166 22:26:50 -653.798346 0.0000 BFGS: 167 22:26:50 -653.798347 0.0000 BFGS: 168 22:26:50 -653.798346 0.0000 BFGS: 169 22:26:50 -653.798349 0.0000 BFGS: 170 22:26:50 -653.798347 0.0000 BFGS: 171 22:26:50 -653.798346 0.0000 BFGS: 172 22:26:50 -653.798347 0.0000 BFGS: 173 22:26:50 -653.798348 0.0000 BFGS: 174 22:26:50 -653.798347 0.0000 BFGS: 175 22:26:50 -653.798346 0.0000 BFGS: 176 22:26:50 -653.798348 0.0000 BFGS: 177 22:26:50 -653.798351 0.0000 BFGS: 178 22:26:50 -653.798349 0.0000 BFGS: 179 22:26:50 -653.798346 0.0000 BFGS: 180 22:26:50 -653.798346 0.0000 BFGS: 181 22:26:50 -653.798348 0.0000 BFGS: 182 22:26:50 -653.798348 0.0000 BFGS: 183 22:26:50 -653.798348 0.0000 BFGS: 184 22:26:50 -653.798347 0.0000 BFGS: 185 22:26:50 -653.798347 0.0000 BFGS: 186 22:26:50 -653.798347 0.0000 BFGS: 187 22:26:50 -653.798347 0.0000 BFGS: 188 22:26:50 -653.798347 0.0000 BFGS: 189 22:26:50 -653.798347 0.0000 BFGS: 190 22:26:50 -653.798349 0.0000 BFGS: 191 22:26:50 -653.798346 0.0000 BFGS: 192 22:26:50 -653.798349 0.0000 BFGS: 193 22:26:50 -653.798346 0.0000 BFGS: 194 22:26:50 -653.798348 0.0000 BFGS: 195 22:26:50 -653.798352 0.0000 BFGS: 196 22:26:51 -653.798349 0.0000 BFGS: 197 22:26:51 -653.798345 0.0000 BFGS: 198 22:26:51 -653.798348 0.0000 BFGS: 199 22:26:51 -653.798346 0.0000 BFGS: 200 22:26:51 -653.798346 0.0000 BFGS: 201 22:26:51 -653.798350 0.0000 BFGS: 202 22:26:51 -653.798348 0.0000 BFGS: 203 22:26:51 -653.798345 0.0000 BFGS: 204 22:26:51 -653.798345 0.0000 BFGS: 205 22:26:51 -653.798350 0.0000 BFGS: 206 22:26:51 -653.798345 0.0000 BFGS: 207 22:26:51 -653.798347 0.0000 BFGS: 208 22:26:51 -653.798347 0.0000 BFGS: 209 22:26:51 -653.798347 0.0000 BFGS: 210 22:26:51 -653.798350 0.0000 BFGS: 211 22:26:51 -653.798348 0.0000 BFGS: 212 22:26:51 -653.798349 0.0000 BFGS: 213 22:26:51 -653.798348 0.0000 BFGS: 214 22:26:51 -653.798346 0.0000 BFGS: 215 22:26:51 -653.798348 0.0000 BFGS: 216 22:26:51 -653.798348 0.0000 BFGS: 217 22:26:51 -653.798347 0.0000 BFGS: 218 22:26:51 -653.798346 0.0000 BFGS: 219 22:26:51 -653.798348 0.0000 BFGS: 220 22:26:51 -653.798348 0.0000 BFGS: 221 22:26:51 -653.798348 0.0000 BFGS: 222 22:26:51 -653.798346 0.0000 BFGS: 223 22:26:51 -653.798350 0.0000 BFGS: 224 22:26:51 -653.798346 0.0000 BFGS: 225 22:26:51 -653.798348 0.0000 BFGS: 226 22:26:51 -653.798348 0.0000 BFGS: 227 22:26:51 -653.798348 0.0000 BFGS: 228 22:26:51 -653.798346 0.0000 BFGS: 229 22:26:51 -653.798352 0.0000 BFGS: 230 22:26:51 -653.798348 0.0000 BFGS: 231 22:26:51 -653.798351 0.0000 BFGS: 232 22:26:51 -653.798348 0.0000 BFGS: 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0.0000 BFGS: 9897 22:28:43 -653.798346 0.0000 BFGS: 9898 22:28:43 -653.798350 0.0000 BFGS: 9899 22:28:43 -653.798348 0.0000 BFGS: 9900 22:28:43 -653.798347 0.0000 BFGS: 9901 22:28:43 -653.798349 0.0000 BFGS: 9902 22:28:43 -653.798348 0.0000 BFGS: 9903 22:28:43 -653.798348 0.0000 BFGS: 9904 22:28:43 -653.798348 0.0000 BFGS: 9905 22:28:43 -653.798347 0.0000 BFGS: 9906 22:28:43 -653.798349 0.0000 BFGS: 9907 22:28:43 -653.798349 0.0000 BFGS: 9908 22:28:43 -653.798346 0.0000 BFGS: 9909 22:28:44 -653.798349 0.0000 BFGS: 9910 22:28:44 -653.798347 0.0000 BFGS: 9911 22:28:44 -653.798348 0.0000 BFGS: 9912 22:28:44 -653.798348 0.0000 BFGS: 9913 22:28:44 -653.798347 0.0000 BFGS: 9914 22:28:44 -653.798351 0.0000 BFGS: 9915 22:28:44 -653.798347 0.0000 BFGS: 9916 22:28:44 -653.798348 0.0000 BFGS: 9917 22:28:44 -653.798348 0.0000 BFGS: 9918 22:28:44 -653.798349 0.0000 BFGS: 9919 22:28:44 -653.798348 0.0000 BFGS: 9920 22:28:44 -653.798347 0.0000 BFGS: 9921 22:28:44 -653.798348 0.0000 BFGS: 9922 22:28:44 -653.798352 0.0000 BFGS: 9923 22:28:44 -653.798346 0.0000 BFGS: 9924 22:28:44 -653.798348 0.0000 BFGS: 9925 22:28:44 -653.798347 0.0000 BFGS: 9926 22:28:44 -653.798348 0.0000 BFGS: 9927 22:28:44 -653.798351 0.0000 BFGS: 9928 22:28:44 -653.798345 0.0000 BFGS: 9929 22:28:44 -653.798348 0.0000 BFGS: 9930 22:28:44 -653.798349 0.0000 BFGS: 9931 22:28:44 -653.798346 0.0000 BFGS: 9932 22:28:44 -653.798350 0.0000 BFGS: 9933 22:28:44 -653.798347 0.0000 BFGS: 9934 22:28:44 -653.798350 0.0000 BFGS: 9935 22:28:44 -653.798348 0.0000 BFGS: 9936 22:28:44 -653.798348 0.0000 BFGS: 9937 22:28:44 -653.798347 0.0000 BFGS: 9938 22:28:44 -653.798349 0.0000 BFGS: 9939 22:28:44 -653.798350 0.0000 BFGS: 9940 22:28:44 -653.798345 0.0000 BFGS: 9941 22:28:44 -653.798351 0.0000 BFGS: 9942 22:28:44 -653.798347 0.0000 BFGS: 9943 22:28:44 -653.798346 0.0000 BFGS: 9944 22:28:44 -653.798349 0.0000 BFGS: 9945 22:28:44 -653.798347 0.0000 BFGS: 9946 22:28:44 -653.798347 0.0000 BFGS: 9947 22:28:44 -653.798348 0.0000 BFGS: 9948 22:28:44 -653.798350 0.0000 BFGS: 9949 22:28:44 -653.798348 0.0000 BFGS: 9950 22:28:44 -653.798348 0.0000 BFGS: 9951 22:28:44 -653.798348 0.0000 BFGS: 9952 22:28:44 -653.798347 0.0000 BFGS: 9953 22:28:44 -653.798348 0.0000 BFGS: 9954 22:28:44 -653.798349 0.0000 BFGS: 9955 22:28:44 -653.798347 0.0000 BFGS: 9956 22:28:44 -653.798349 0.0000 BFGS: 9957 22:28:44 -653.798348 0.0000 BFGS: 9958 22:28:44 -653.798347 0.0000 BFGS: 9959 22:28:44 -653.798349 0.0000 BFGS: 9960 22:28:44 -653.798349 0.0000 BFGS: 9961 22:28:44 -653.798346 0.0000 BFGS: 9962 22:28:44 -653.798350 0.0000 BFGS: 9963 22:28:44 -653.798348 0.0000 BFGS: 9964 22:28:44 -653.798346 0.0000 BFGS: 9965 22:28:44 -653.798348 0.0000 BFGS: 9966 22:28:44 -653.798351 0.0000 BFGS: 9967 22:28:44 -653.798345 0.0000 BFGS: 9968 22:28:44 -653.798349 0.0000 BFGS: 9969 22:28:44 -653.798349 0.0000 BFGS: 9970 22:28:44 -653.798348 0.0000 BFGS: 9971 22:28:44 -653.798348 0.0000 BFGS: 9972 22:28:44 -653.798349 0.0000 BFGS: 9973 22:28:44 -653.798348 0.0000 BFGS: 9974 22:28:44 -653.798349 0.0000 BFGS: 9975 22:28:44 -653.798347 0.0000 BFGS: 9976 22:28:44 -653.798346 0.0000 BFGS: 9977 22:28:44 -653.798350 0.0000 BFGS: 9978 22:28:44 -653.798348 0.0000 BFGS: 9979 22:28:44 -653.798349 0.0000 BFGS: 9980 22:28:44 -653.798348 0.0000 BFGS: 9981 22:28:44 -653.798348 0.0000 BFGS: 9982 22:28:44 -653.798348 0.0000 BFGS: 9983 22:28:44 -653.798348 0.0000 BFGS: 9984 22:28:44 -653.798349 0.0000 BFGS: 9985 22:28:44 -653.798347 0.0000 BFGS: 9986 22:28:44 -653.798349 0.0000 BFGS: 9987 22:28:44 -653.798348 0.0000 BFGS: 9988 22:28:44 -653.798347 0.0000 BFGS: 9989 22:28:44 -653.798348 0.0000 BFGS: 9990 22:28:44 -653.798350 0.0000 BFGS: 9991 22:28:44 -653.798346 0.0000 BFGS: 9992 22:28:45 -653.798349 0.0000 BFGS: 9993 22:28:45 -653.798348 0.0000 BFGS: 9994 22:28:45 -653.798347 0.0000 BFGS: 9995 22:28:45 -653.798349 0.0000 BFGS: 9996 22:28:45 -653.798347 0.0000 BFGS: 9997 22:28:45 -653.798349 0.0000 BFGS: 9998 22:28:45 -653.798348 0.0000 BFGS: 9999 22:28:45 -653.798347 0.0000 BFGS: 10000 22:28:45 -653.798350 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.092102916898574e-07 eV/Angstrom Maximum stress component: 4.075730391764772e-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 0.52552254] [0.57616689 0.9449509 0.97447746] [0.57616689 0.5550491 0.47447746] [0.42383311 0.0550491 0.02552254] [0.16594436 0.39890431 0.20247004] [0.83405564 0.89890431 0.29752996] [0.83405564 0.60109569 0.79752996] [0.16594436 0.10109569 0.70247004] [0.53586881 0.36322495 0.11122799] [0.46413119 0.86322495 0.38877201] [0.46413119 0.63677505 0.88877201] [0.53586881 0.13677505 0.61122799] [0.511833 0.42527781 0.44216392] [0.488167 0.92527781 0.05783608] [0.488167 0.57472219 0.55783608] [0.511833 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] [0.30616665 0.36246603 0.55854815] [0.69383335 0.86246603 0.94145185] [0.69383335 0.63753397 0.44145185] [0.30616665 0.13753397 0.05854815]] cellpar = Cell([[7.744972446697485, -3.626880817791003e-18, -0.2506356645868766], [-6.1392893433566056e-18, 12.998018557428214, 6.152787134083964e-18], [-10.78571103197507, 7.980678836239763e-18, 6.830731670332207]]) forces = [[-3.13730651e-08 1.17713505e-08 -8.25472723e-09] [ 3.13730651e-08 1.17713505e-08 8.25472723e-09] [ 3.13730651e-08 -1.17713505e-08 8.25472723e-09] [-3.13730651e-08 -1.17713505e-08 -8.25472723e-09] [-1.29816525e-09 1.24797976e-08 5.48672356e-08] [ 1.29816525e-09 1.24797976e-08 -5.48672356e-08] [ 1.29816525e-09 -1.24797976e-08 -5.48672356e-08] [-1.29816525e-09 -1.24797976e-08 5.48672356e-08] [-2.15493521e-08 3.80640145e-09 -5.12845526e-09] [ 2.15493521e-08 3.80640145e-09 5.12845526e-09] [ 2.15493521e-08 -3.80640145e-09 5.12845526e-09] [-2.15493521e-08 -3.80640145e-09 -5.12845526e-09] [ 7.02473934e-09 1.62590415e-08 -5.37841437e-09] [-7.02473934e-09 1.62590415e-08 5.37841437e-09] [-7.02473934e-09 -1.62590415e-08 5.37841437e-09] [ 7.02473934e-09 -1.62590415e-08 -5.37841437e-09] [ 6.32589113e-09 4.57071135e-08 -5.36162607e-09] [-6.32589113e-09 4.57071135e-08 5.36162607e-09] [-6.32589113e-09 -4.57071135e-08 5.36162607e-09] [ 6.32589113e-09 -4.57071135e-08 -5.36162607e-09] [-7.87073602e-09 3.65462334e-08 -8.33140165e-09] [ 7.87073602e-09 3.65462334e-08 8.33140165e-09] [ 7.87073602e-09 -3.65462334e-08 8.33140165e-09] [-7.87073602e-09 -3.65462334e-08 -8.33140165e-09] [ 1.70021040e-08 5.22926821e-09 2.96608913e-09] [-1.70021040e-08 5.22926821e-09 -2.96608913e-09] [-1.70021040e-08 -5.22926821e-09 -2.96608913e-09] [ 1.70021040e-08 -5.22926821e-09 2.96608913e-09] [ 4.56881758e-08 3.06869644e-08 6.84837322e-09] [-4.56881758e-08 3.06869644e-08 -6.84837322e-09] [-4.56881758e-08 -3.06869644e-08 -6.84837322e-09] [ 4.56881758e-08 -3.06869644e-08 6.84837322e-09] [ 2.17855047e-07 -4.60728981e-08 -9.41560398e-08] [-2.17855047e-07 -4.60728981e-08 9.41560398e-08] [-2.17855047e-07 4.60728981e-08 9.41560398e-08] [ 2.17855047e-07 4.60728981e-08 -9.41560398e-08] [ 9.06754836e-08 3.09210292e-07 4.72588726e-08] [-9.06754836e-08 3.09210292e-07 -4.72588726e-08] [-9.06754836e-08 -3.09210292e-07 -4.72588726e-08] [ 9.06754836e-08 -3.09210292e-07 4.72588726e-08] [-9.43499108e-08 -4.36846697e-08 9.07992706e-08] [ 9.43499108e-08 -4.36846697e-08 -9.07992706e-08] [ 9.43499108e-08 4.36846697e-08 -9.07992706e-08] [-9.43499108e-08 4.36846697e-08 9.07992706e-08] [ 1.62997810e-07 2.38584109e-07 -3.71808641e-08] [-1.62997810e-07 2.38584109e-07 3.71808641e-08] [-1.62997810e-07 -2.38584109e-07 3.71808641e-08] [ 1.62997810e-07 -2.38584109e-07 -3.71808641e-08]] stress = [ 1.45798866e-09 4.07573039e-09 2.09760165e-09 -9.08589915e-25 1.70095905e-11 -2.58372090e-27] energy per atom = -13.620798965625147 =============================================== 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