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 23:06:42 -1618.816115 3.1160 BFGS: 1 23:06:42 -1621.374129 1.1207 BFGS: 2 23:06:42 -1622.019339 0.8282 BFGS: 3 23:06:42 -1622.508071 0.6487 BFGS: 4 23:06:42 -1622.665070 0.4018 BFGS: 5 23:06:42 -1622.737068 0.3013 BFGS: 6 23:06:42 -1622.781634 0.3054 BFGS: 7 23:06:42 -1622.822438 0.2574 BFGS: 8 23:06:42 -1622.847547 0.2468 BFGS: 9 23:06:42 -1622.864711 0.1679 BFGS: 10 23:06:42 -1622.877127 0.1676 BFGS: 11 23:06:42 -1622.889872 0.1528 BFGS: 12 23:06:42 -1622.903399 0.1577 BFGS: 13 23:06:42 -1622.914859 0.1615 BFGS: 14 23:06:42 -1622.925478 0.1661 BFGS: 15 23:06:42 -1622.936220 0.1893 BFGS: 16 23:06:42 -1622.950482 0.1912 BFGS: 17 23:06:42 -1622.962015 0.1701 BFGS: 18 23:06:42 -1622.977368 0.1675 BFGS: 19 23:06:42 -1622.992737 0.1753 BFGS: 20 23:06:42 -1623.005544 0.1695 BFGS: 21 23:06:42 -1623.022244 0.1666 BFGS: 22 23:06:42 -1623.036808 0.1749 BFGS: 23 23:06:42 -1623.050840 0.1890 BFGS: 24 23:06:42 -1623.060252 0.1846 BFGS: 25 23:06:42 -1623.068580 0.1628 BFGS: 26 23:06:42 -1623.077085 0.1397 BFGS: 27 23:06:42 -1623.086196 0.1297 BFGS: 28 23:06:42 -1623.096125 0.1293 BFGS: 29 23:06:42 -1623.104294 0.1229 BFGS: 30 23:06:42 -1623.112712 0.1127 BFGS: 31 23:06:42 -1623.118957 0.1027 BFGS: 32 23:06:42 -1623.125200 0.1290 BFGS: 33 23:06:42 -1623.131256 0.1374 BFGS: 34 23:06:43 -1623.139008 0.1114 BFGS: 35 23:06:43 -1623.146884 0.1284 BFGS: 36 23:06:43 -1623.155566 0.1262 BFGS: 37 23:06:43 -1623.163256 0.1676 BFGS: 38 23:06:43 -1623.171388 0.1701 BFGS: 39 23:06:43 -1623.177372 0.1374 BFGS: 40 23:06:43 -1623.183359 0.1137 BFGS: 41 23:06:43 -1623.187921 0.1117 BFGS: 42 23:06:43 -1623.188745 0.1160 BFGS: 43 23:06:43 -1623.191952 0.0725 BFGS: 44 23:06:43 -1623.195304 0.0736 BFGS: 45 23:06:43 -1623.197581 0.0642 BFGS: 46 23:06:43 -1623.199394 0.0666 BFGS: 47 23:06:43 -1623.202043 0.0675 BFGS: 48 23:06:43 -1623.203707 0.0552 BFGS: 49 23:06:43 -1623.206844 0.0610 BFGS: 50 23:06:43 -1623.209357 0.0792 BFGS: 51 23:06:43 -1623.212628 0.0804 BFGS: 52 23:06:43 -1623.216146 0.0804 BFGS: 53 23:06:43 -1623.218015 0.0774 BFGS: 54 23:06:43 -1623.218231 0.0624 BFGS: 55 23:06:43 -1623.219478 0.0493 BFGS: 56 23:06:43 -1623.219952 0.0478 BFGS: 57 23:06:43 -1623.221653 0.0336 BFGS: 58 23:06:43 -1623.222041 0.0333 BFGS: 59 23:06:43 -1623.222077 0.0310 BFGS: 60 23:06:43 -1623.223430 0.0329 BFGS: 61 23:06:43 -1623.224881 0.0340 BFGS: 62 23:06:43 -1623.225618 0.0356 BFGS: 63 23:06:43 -1623.226086 0.0342 BFGS: 64 23:06:43 -1623.226538 0.0281 BFGS: 65 23:06:43 -1623.226939 0.0231 BFGS: 66 23:06:43 -1623.228736 0.0217 BFGS: 67 23:06:43 -1623.229164 0.0216 BFGS: 68 23:06:43 -1623.229428 0.0253 BFGS: 69 23:06:43 -1623.230396 0.0225 BFGS: 70 23:06:43 -1623.229989 0.0197 BFGS: 71 23:06:43 -1623.230917 0.0188 BFGS: 72 23:06:43 -1623.231629 0.0192 BFGS: 73 23:06:43 -1623.231818 0.0202 BFGS: 74 23:06:43 -1623.231994 0.0151 BFGS: 75 23:06:43 -1623.232168 0.0163 BFGS: 76 23:06:43 -1623.232330 0.0162 BFGS: 77 23:06:43 -1623.232443 0.0134 BFGS: 78 23:06:43 -1623.232556 0.0127 BFGS: 79 23:06:43 -1623.232697 0.0165 BFGS: 80 23:06:43 -1623.232193 0.0209 BFGS: 81 23:06:43 -1623.232383 0.0210 BFGS: 82 23:06:44 -1623.232479 0.0161 BFGS: 83 23:06:44 -1623.232795 0.0185 BFGS: 84 23:06:44 -1623.232534 0.0212 BFGS: 85 23:06:44 -1623.232760 0.0202 BFGS: 86 23:06:44 -1623.232992 0.0174 BFGS: 87 23:06:44 -1623.233100 0.0130 BFGS: 88 23:06:44 -1623.233180 0.0091 BFGS: 89 23:06:44 -1623.233223 0.0087 BFGS: 90 23:06:44 -1623.233830 0.0080 BFGS: 91 23:06:44 -1623.233854 0.0071 BFGS: 92 23:06:44 -1623.233451 0.0072 BFGS: 93 23:06:44 -1623.233340 0.0063 BFGS: 94 23:06:44 -1623.233362 0.0074 BFGS: 95 23:06:44 -1623.233412 0.0102 BFGS: 96 23:06:44 -1623.233477 0.0113 BFGS: 97 23:06:44 -1623.233541 0.0093 BFGS: 98 23:06:44 -1623.233574 0.0085 BFGS: 99 23:06:44 -1623.233045 0.0078 BFGS: 100 23:06:44 -1623.233066 0.0082 BFGS: 101 23:06:44 -1623.233097 0.0116 BFGS: 102 23:06:44 -1623.233145 0.0117 BFGS: 103 23:06:44 -1623.233187 0.0092 BFGS: 104 23:06:44 -1623.233250 0.0081 BFGS: 105 23:06:44 -1623.233346 0.0071 BFGS: 106 23:06:44 -1623.233399 0.0071 BFGS: 107 23:06:44 -1623.233451 0.0063 BFGS: 108 23:06:44 -1623.233528 0.0063 BFGS: 109 23:06:44 -1623.233653 0.0050 BFGS: 110 23:06:44 -1623.233574 0.0069 BFGS: 111 23:06:44 -1623.233576 0.0072 BFGS: 112 23:06:44 -1623.233593 0.0058 BFGS: 113 23:06:44 -1623.233637 0.0048 BFGS: 114 23:06:44 -1623.233675 0.0050 BFGS: 115 23:06:44 -1623.233694 0.0041 BFGS: 116 23:06:44 -1623.233696 0.0039 BFGS: 117 23:06:44 -1623.233690 0.0037 BFGS: 118 23:06:44 -1623.233697 0.0036 BFGS: 119 23:06:44 -1623.233710 0.0035 BFGS: 120 23:06:44 -1623.233691 0.0034 BFGS: 121 23:06:44 -1623.233703 0.0039 BFGS: 122 23:06:44 -1623.233730 0.0040 BFGS: 123 23:06:44 -1623.233694 0.0033 BFGS: 124 23:06:44 -1623.234271 0.0033 BFGS: 125 23:06:44 -1623.234262 0.0043 BFGS: 126 23:06:44 -1623.234313 0.0041 BFGS: 127 23:06:44 -1623.234273 0.0031 BFGS: 128 23:06:44 -1623.234285 0.0020 BFGS: 129 23:06:44 -1623.234285 0.0017 BFGS: 130 23:06:44 -1623.234840 0.0014 BFGS: 131 23:06:44 -1623.234847 0.0015 BFGS: 132 23:06:44 -1623.234854 0.0014 BFGS: 133 23:06:45 -1623.234890 0.0017 BFGS: 134 23:06:45 -1623.234174 0.0020 BFGS: 135 23:06:45 -1623.234239 0.0022 BFGS: 136 23:06:45 -1623.234243 0.0022 BFGS: 137 23:06:45 -1623.234275 0.0021 BFGS: 138 23:06:45 -1623.234270 0.0020 BFGS: 139 23:06:45 -1623.234287 0.0016 BFGS: 140 23:06:45 -1623.234332 0.0014 BFGS: 141 23:06:45 -1623.234288 0.0014 BFGS: 142 23:06:45 -1623.234342 0.0010 BFGS: 143 23:06:45 -1623.234284 0.0010 BFGS: 144 23:06:45 -1623.234295 0.0010 BFGS: 145 23:06:45 -1623.234289 0.0010 BFGS: 146 23:06:45 -1623.234285 0.0010 BFGS: 147 23:06:45 -1623.234282 0.0010 BFGS: 148 23:06:45 -1623.234294 0.0010 BFGS: 149 23:06:45 -1623.234290 0.0010 BFGS: 150 23:06:45 -1623.234286 0.0012 BFGS: 151 23:06:45 -1623.234310 0.0016 BFGS: 152 23:06:45 -1623.234334 0.0020 BFGS: 153 23:06:45 -1623.234289 0.0020 BFGS: 154 23:06:45 -1623.234307 0.0021 BFGS: 155 23:06:45 -1623.234344 0.0016 BFGS: 156 23:06:45 -1623.234299 0.0012 BFGS: 157 23:06:45 -1623.234302 0.0011 BFGS: 158 23:06:45 -1623.234337 0.0006 BFGS: 159 23:06:45 -1623.234352 0.0005 BFGS: 160 23:06:45 -1623.234297 0.0003 BFGS: 161 23:06:45 -1623.234294 0.0004 BFGS: 162 23:06:45 -1623.234304 0.0003 BFGS: 163 23:06:45 -1623.234298 0.0003 BFGS: 164 23:06:45 -1623.234310 0.0004 BFGS: 165 23:06:45 -1623.234359 0.0005 BFGS: 166 23:06:45 -1623.234357 0.0006 BFGS: 167 23:06:45 -1623.234317 0.0007 BFGS: 168 23:06:45 -1623.234297 0.0005 BFGS: 169 23:06:45 -1623.234357 0.0003 BFGS: 170 23:06:45 -1623.234304 0.0002 BFGS: 171 23:06:45 -1623.234345 0.0002 BFGS: 172 23:06:45 -1623.234305 0.0003 BFGS: 173 23:06:45 -1623.234349 0.0005 BFGS: 174 23:06:45 -1623.234304 0.0006 BFGS: 175 23:06:45 -1623.234279 0.0011 BFGS: 176 23:06:45 -1623.233729 0.0010 BFGS: 177 23:06:45 -1623.234376 0.0033 BFGS: 178 23:06:45 -1623.233702 0.0009 BFGS: 179 23:06:45 -1623.233748 0.0008 BFGS: 180 23:06:45 -1623.233712 0.0006 BFGS: 181 23:06:45 -1623.233716 0.0004 BFGS: 182 23:06:46 -1623.233719 0.0002 BFGS: 183 23:06:46 -1623.233712 0.0002 BFGS: 184 23:06:46 -1623.233706 0.0002 BFGS: 185 23:06:46 -1623.233700 0.0002 BFGS: 186 23:06:46 -1623.233709 0.0002 BFGS: 187 23:06:46 -1623.233701 0.0002 BFGS: 188 23:06:46 -1623.233705 0.0002 BFGS: 189 23:06:46 -1623.233712 0.0003 BFGS: 190 23:06:46 -1623.233694 0.0003 BFGS: 191 23:06:46 -1623.233758 0.0004 BFGS: 192 23:06:46 -1623.233711 0.0005 BFGS: 193 23:06:46 -1623.233695 0.0005 BFGS: 194 23:06:46 -1623.233719 0.0005 BFGS: 195 23:06:46 -1623.233721 0.0005 BFGS: 196 23:06:46 -1623.233760 0.0003 BFGS: 197 23:06:46 -1623.233719 0.0002 BFGS: 198 23:06:46 -1623.233721 0.0001 BFGS: 199 23:06:46 -1623.233711 0.0001 BFGS: 200 23:06:46 -1623.233714 0.0000 BFGS: 201 23:06:46 -1623.233718 0.0000 BFGS: 202 23:06:46 -1623.233760 0.0002 BFGS: 203 23:06:46 -1623.233709 0.0001 BFGS: 204 23:06:46 -1623.233723 0.0000 BFGS: 205 23:06:46 -1623.233709 0.0001 BFGS: 206 23:06:46 -1623.233767 0.0002 BFGS: 207 23:06:46 -1623.233729 0.0009 BFGS: 208 23:06:46 -1623.233726 0.0002 BFGS: 209 23:06:46 -1623.233716 0.0001 BFGS: 210 23:06:46 -1623.233732 0.0001 BFGS: 211 23:06:46 -1623.233712 0.0001 BFGS: 212 23:06:46 -1623.233728 0.0001 BFGS: 213 23:06:46 -1623.233767 0.0001 BFGS: 214 23:06:46 -1623.233726 0.0001 BFGS: 215 23:06:46 -1623.233723 0.0001 BFGS: 216 23:06:46 -1623.233718 0.0000 BFGS: 217 23:06:46 -1623.233719 0.0000 BFGS: 218 23:06:46 -1623.233716 0.0000 BFGS: 219 23:06:46 -1623.233760 0.0002 BFGS: 220 23:06:46 -1623.233775 0.0014 BFGS: 221 23:06:46 -1623.233732 0.0000 BFGS: 222 23:06:46 -1623.233722 0.0000 BFGS: 223 23:06:46 -1623.233760 0.0002 BFGS: 224 23:06:46 -1623.233718 0.0000 BFGS: 225 23:06:46 -1623.233717 0.0000 BFGS: 226 23:06:46 -1623.233725 0.0000 BFGS: 227 23:06:46 -1623.233720 0.0000 BFGS: 228 23:06:46 -1623.233717 0.0000 BFGS: 229 23:06:46 -1623.233880 0.0001 BFGS: 230 23:06:46 -1623.234256 0.0095 BFGS: 231 23:06:46 -1623.233710 0.0000 BFGS: 232 23:06:47 -1623.233716 0.0000 BFGS: 233 23:06:47 -1623.233749 0.0002 BFGS: 234 23:06:47 -1623.233768 0.0002 BFGS: 235 23:06:47 -1623.233724 0.0000 BFGS: 236 23:06:47 -1623.233721 0.0000 BFGS: 237 23:06:47 -1623.233722 0.0000 BFGS: 238 23:06:47 -1623.233723 0.0000 BFGS: 239 23:06:47 -1623.233885 0.0001 BFGS: 240 23:06:47 -1623.233766 0.0002 BFGS: 241 23:06:47 -1623.233710 0.0000 BFGS: 242 23:06:47 -1623.233725 0.0000 BFGS: 243 23:06:47 -1623.233729 0.0000 BFGS: 244 23:06:47 -1623.233735 0.0000 BFGS: 245 23:06:47 -1623.233723 0.0000 BFGS: 246 23:06:47 -1623.233725 0.0000 BFGS: 247 23:06:47 -1623.233726 0.0000 BFGS: 248 23:06:47 -1623.233717 0.0000 BFGS: 249 23:06:47 -1623.233758 0.0002 BFGS: 250 23:06:47 -1623.233711 0.0000 BFGS: 251 23:06:47 -1623.233766 0.0002 BFGS: 252 23:06:47 -1623.233713 0.0000 BFGS: 253 23:06:47 -1623.233761 0.0002 BFGS: 254 23:06:47 -1623.233881 0.0001 BFGS: 255 23:06:47 -1623.233747 0.0002 BFGS: 256 23:06:47 -1623.233720 0.0000 BFGS: 257 23:06:47 -1623.233862 0.0001 BFGS: 258 23:06:47 -1623.233728 0.0000 BFGS: 259 23:06:47 -1623.233706 0.0000 BFGS: 260 23:06:47 -1623.233720 0.0000 BFGS: 261 23:06:47 -1623.233725 0.0000 BFGS: 262 23:06:47 -1623.233719 0.0000 BFGS: 263 23:06:47 -1623.233757 0.0002 BFGS: 264 23:06:47 -1623.233720 0.0000 BFGS: 265 23:06:47 -1623.233715 0.0000 BFGS: 266 23:06:47 -1623.233721 0.0000 BFGS: 267 23:06:47 -1623.233759 0.0002 BFGS: 268 23:06:47 -1623.233719 0.0000 BFGS: 269 23:06:47 -1623.233720 0.0000 BFGS: 270 23:06:47 -1623.233758 0.0002 BFGS: 271 23:06:47 -1623.233719 0.0000 BFGS: 272 23:06:47 -1623.233714 0.0000 BFGS: 273 23:06:47 -1623.233716 0.0000 BFGS: 274 23:06:47 -1623.233723 0.0000 BFGS: 275 23:06:47 -1623.233719 0.0000 BFGS: 276 23:06:47 -1623.233713 0.0000 BFGS: 277 23:06:47 -1623.233880 0.0001 BFGS: 278 23:06:47 -1623.233711 0.0000 BFGS: 279 23:06:47 -1623.233723 0.0000 BFGS: 280 23:06:47 -1623.233761 0.0002 BFGS: 281 23:06:48 -1623.233762 0.0002 BFGS: 282 23:06:48 -1623.233714 0.0000 BFGS: 283 23:06:48 -1623.233764 0.0002 BFGS: 284 23:06:48 -1623.233721 0.0000 BFGS: 285 23:06:48 -1623.233723 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23:10:07 -1623.233718 0.0000 BFGS: 9855 23:10:07 -1623.233714 0.0000 BFGS: 9856 23:10:07 -1623.233721 0.0000 BFGS: 9857 23:10:08 -1623.233714 0.0000 BFGS: 9858 23:10:08 -1623.233718 0.0000 BFGS: 9859 23:10:08 -1623.233718 0.0000 BFGS: 9860 23:10:08 -1623.233718 0.0000 BFGS: 9861 23:10:08 -1623.233757 0.0002 BFGS: 9862 23:10:08 -1623.233716 0.0000 BFGS: 9863 23:10:08 -1623.233719 0.0000 BFGS: 9864 23:10:08 -1623.233714 0.0000 BFGS: 9865 23:10:08 -1623.233863 0.0001 BFGS: 9866 23:10:08 -1623.233876 0.0001 BFGS: 9867 23:10:08 -1623.233750 0.0002 BFGS: 9868 23:10:08 -1623.233718 0.0000 BFGS: 9869 23:10:08 -1623.233708 0.0000 BFGS: 9870 23:10:08 -1623.233714 0.0000 BFGS: 9871 23:10:08 -1623.233713 0.0000 BFGS: 9872 23:10:08 -1623.233718 0.0000 BFGS: 9873 23:10:08 -1623.233755 0.0002 BFGS: 9874 23:10:08 -1623.233721 0.0000 BFGS: 9875 23:10:08 -1623.233715 0.0000 BFGS: 9876 23:10:08 -1623.233720 0.0000 BFGS: 9877 23:10:08 -1623.233714 0.0000 BFGS: 9878 23:10:08 -1623.233720 0.0000 BFGS: 9879 23:10:08 -1623.233715 0.0000 BFGS: 9880 23:10:08 -1623.233721 0.0000 BFGS: 9881 23:10:08 -1623.233756 0.0002 BFGS: 9882 23:10:08 -1623.233758 0.0002 BFGS: 9883 23:10:08 -1623.233717 0.0000 BFGS: 9884 23:10:08 -1623.233865 0.0001 BFGS: 9885 23:10:08 -1623.233758 0.0002 BFGS: 9886 23:10:08 -1623.233722 0.0000 BFGS: 9887 23:10:08 -1623.233757 0.0002 BFGS: 9888 23:10:08 -1623.233717 0.0000 BFGS: 9889 23:10:08 -1623.233719 0.0000 BFGS: 9890 23:10:08 -1623.233716 0.0000 BFGS: 9891 23:10:08 -1623.233720 0.0000 BFGS: 9892 23:10:08 -1623.233715 0.0000 BFGS: 9893 23:10:08 -1623.233716 0.0000 BFGS: 9894 23:10:08 -1623.233721 0.0000 BFGS: 9895 23:10:08 -1623.233721 0.0000 BFGS: 9896 23:10:08 -1623.233713 0.0000 BFGS: 9897 23:10:08 -1623.233758 0.0002 BFGS: 9898 23:10:08 -1623.233757 0.0002 BFGS: 9899 23:10:08 -1623.233720 0.0000 BFGS: 9900 23:10:08 -1623.233878 0.0001 BFGS: 9901 23:10:08 -1623.233763 0.0002 BFGS: 9902 23:10:08 -1623.233720 0.0000 BFGS: 9903 23:10:08 -1623.233719 0.0000 BFGS: 9904 23:10:08 -1623.233718 0.0000 BFGS: 9905 23:10:09 -1623.233719 0.0000 BFGS: 9906 23:10:09 -1623.233719 0.0000 BFGS: 9907 23:10:09 -1623.233756 0.0002 BFGS: 9908 23:10:09 -1623.233719 0.0000 BFGS: 9909 23:10:09 -1623.233763 0.0002 BFGS: 9910 23:10:09 -1623.233760 0.0002 BFGS: 9911 23:10:09 -1623.233716 0.0000 BFGS: 9912 23:10:09 -1623.233717 0.0000 BFGS: 9913 23:10:09 -1623.233719 0.0000 BFGS: 9914 23:10:09 -1623.233716 0.0000 BFGS: 9915 23:10:09 -1623.233758 0.0002 BFGS: 9916 23:10:09 -1623.233718 0.0000 BFGS: 9917 23:10:09 -1623.233714 0.0000 BFGS: 9918 23:10:09 -1623.233717 0.0000 BFGS: 9919 23:10:09 -1623.233720 0.0000 BFGS: 9920 23:10:09 -1623.233755 0.0002 BFGS: 9921 23:10:09 -1623.233758 0.0002 BFGS: 9922 23:10:09 -1623.233717 0.0000 BFGS: 9923 23:10:09 -1623.233878 0.0001 BFGS: 9924 23:10:09 -1623.233719 0.0000 BFGS: 9925 23:10:09 -1623.233716 0.0000 BFGS: 9926 23:10:09 -1623.233758 0.0002 BFGS: 9927 23:10:09 -1623.233718 0.0000 BFGS: 9928 23:10:09 -1623.233717 0.0000 BFGS: 9929 23:10:09 -1623.233718 0.0000 BFGS: 9930 23:10:09 -1623.233717 0.0000 BFGS: 9931 23:10:09 -1623.233717 0.0000 BFGS: 9932 23:10:09 -1623.233717 0.0000 BFGS: 9933 23:10:09 -1623.233717 0.0000 BFGS: 9934 23:10:09 -1623.233718 0.0000 BFGS: 9935 23:10:09 -1623.233715 0.0000 BFGS: 9936 23:10:09 -1623.233758 0.0002 BFGS: 9937 23:10:09 -1623.233761 0.0002 BFGS: 9938 23:10:09 -1623.233713 0.0000 BFGS: 9939 23:10:09 -1623.233717 0.0000 BFGS: 9940 23:10:09 -1623.233718 0.0000 BFGS: 9941 23:10:09 -1623.233756 0.0002 BFGS: 9942 23:10:09 -1623.233716 0.0000 BFGS: 9943 23:10:09 -1623.233715 0.0000 BFGS: 9944 23:10:09 -1623.233716 0.0000 BFGS: 9945 23:10:09 -1623.233717 0.0000 BFGS: 9946 23:10:09 -1623.233757 0.0002 BFGS: 9947 23:10:09 -1623.233717 0.0000 BFGS: 9948 23:10:09 -1623.233718 0.0000 BFGS: 9949 23:10:09 -1623.233715 0.0000 BFGS: 9950 23:10:09 -1623.233717 0.0000 BFGS: 9951 23:10:09 -1623.233712 0.0000 BFGS: 9952 23:10:09 -1623.233718 0.0000 BFGS: 9953 23:10:09 -1623.233716 0.0000 BFGS: 9954 23:10:10 -1623.233712 0.0000 BFGS: 9955 23:10:10 -1623.233758 0.0002 BFGS: 9956 23:10:10 -1623.233716 0.0000 BFGS: 9957 23:10:10 -1623.233715 0.0000 BFGS: 9958 23:10:10 -1623.233718 0.0000 BFGS: 9959 23:10:10 -1623.233715 0.0000 BFGS: 9960 23:10:10 -1623.233715 0.0000 BFGS: 9961 23:10:10 -1623.233712 0.0000 BFGS: 9962 23:10:10 -1623.233717 0.0000 BFGS: 9963 23:10:10 -1623.233878 0.0001 BFGS: 9964 23:10:10 -1623.233715 0.0000 BFGS: 9965 23:10:10 -1623.233718 0.0000 BFGS: 9966 23:10:10 -1623.233719 0.0000 BFGS: 9967 23:10:10 -1623.233717 0.0000 BFGS: 9968 23:10:10 -1623.233715 0.0000 BFGS: 9969 23:10:10 -1623.233717 0.0000 BFGS: 9970 23:10:10 -1623.233757 0.0002 BFGS: 9971 23:10:10 -1623.233717 0.0000 BFGS: 9972 23:10:10 -1623.233760 0.0002 BFGS: 9973 23:10:10 -1623.233716 0.0000 BFGS: 9974 23:10:10 -1623.233754 0.0002 BFGS: 9975 23:10:10 -1623.233719 0.0000 BFGS: 9976 23:10:10 -1623.233717 0.0000 BFGS: 9977 23:10:10 -1623.233717 0.0000 BFGS: 9978 23:10:10 -1623.233717 0.0000 BFGS: 9979 23:10:10 -1623.233756 0.0002 BFGS: 9980 23:10:10 -1623.233718 0.0000 BFGS: 9981 23:10:10 -1623.233714 0.0000 BFGS: 9982 23:10:10 -1623.233719 0.0000 BFGS: 9983 23:10:10 -1623.233718 0.0000 BFGS: 9984 23:10:10 -1623.233878 0.0001 BFGS: 9985 23:10:10 -1623.233755 0.0002 BFGS: 9986 23:10:10 -1623.233719 0.0000 BFGS: 9987 23:10:10 -1623.233717 0.0000 BFGS: 9988 23:10:10 -1623.233716 0.0000 BFGS: 9989 23:10:10 -1623.233720 0.0000 BFGS: 9990 23:10:10 -1623.233717 0.0000 BFGS: 9991 23:10:10 -1623.233717 0.0000 BFGS: 9992 23:10:10 -1623.233716 0.0000 BFGS: 9993 23:10:10 -1623.233718 0.0000 BFGS: 9994 23:10:10 -1623.233716 0.0000 BFGS: 9995 23:10:10 -1623.233715 0.0000 BFGS: 9996 23:10:10 -1623.233717 0.0000 BFGS: 9997 23:10:10 -1623.233756 0.0002 BFGS: 9998 23:10:10 -1623.233718 0.0000 BFGS: 9999 23:10:10 -1623.233718 0.0000 BFGS: 10000 23:10:10 -1623.233717 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.440373242602955e-06 eV/Angstrom Maximum stress component: 3.610327064835425e-08 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 7.80959387e-01 0.00000000e+00] [3.65396251e-34 2.19040613e-01 0.00000000e+00] [3.75462257e-01 3.95845555e-33 2.30620952e-01] [6.24537743e-01 2.22385144e-32 7.69379048e-01] [6.49205203e-01 5.51515156e-33 4.03188575e-01] [3.50794797e-01 1.69012709e-33 5.96811425e-01] [3.11235998e-02 1.33431086e-33 1.03905254e-01] [9.68876400e-01 1.04076247e-32 8.96094746e-01] [6.56165287e-01 2.49071361e-33 1.09735922e-01] [3.43834713e-01 2.13489738e-32 8.90264078e-01] [4.19876222e-01 5.00000000e-01 4.06666467e-01] [5.80123778e-01 5.00000000e-01 5.93333533e-01] [8.03851252e-01 5.00000000e-01 2.24655033e-01] [1.96148748e-01 5.00000000e-01 7.75344967e-01] [7.31134358e-01 5.00000000e-01 9.17623750e-01] [2.68865642e-01 5.00000000e-01 8.23762499e-02] [5.37419529e-01 2.47038072e-01 3.87342851e-01] [4.62580471e-01 2.47038072e-01 6.12657149e-01] [4.62580471e-01 7.52961928e-01 6.12657149e-01] [5.37419529e-01 7.52961928e-01 3.87342851e-01] [7.49389804e-01 7.53336804e-01 3.20518539e-01] [2.50610196e-01 7.53336804e-01 6.79481461e-01] [2.50610196e-01 2.46663196e-01 6.79481461e-01] [7.49389804e-01 2.46663196e-01 3.20518539e-01] [1.37771392e-01 7.39045380e-01 9.84056770e-02] [8.62228608e-01 7.39045380e-01 9.01594323e-01] [8.62228608e-01 2.60954620e-01 9.01594323e-01] [1.37771392e-01 2.60954620e-01 9.84056770e-02] [3.70261231e-01 7.40136080e-01 3.20271210e-01] [6.29738769e-01 7.40136080e-01 6.79728790e-01] [6.29738769e-01 2.59863920e-01 6.79728790e-01] [3.70261231e-01 2.59863920e-01 3.20271210e-01] [3.08686194e-01 7.47799462e-01 1.66452498e-01] [6.91313806e-01 7.47799462e-01 8.33547502e-01] [6.91313806e-01 2.52200538e-01 8.33547502e-01] [3.08686194e-01 2.52200538e-01 1.66452498e-01] [5.13639222e-01 2.17196261e-01 1.65299914e-01] [4.86360778e-01 2.17196261e-01 8.34700086e-01] [4.86360778e-01 7.82803739e-01 8.34700086e-01] [5.13639222e-01 7.82803739e-01 1.65299914e-01] [7.21443137e-01 2.62483417e-01 1.60589796e-01] [2.78556863e-01 2.62483417e-01 8.39410204e-01] [2.78556863e-01 7.37516583e-01 8.39410204e-01] [7.21443137e-01 7.37516583e-01 1.60589796e-01] [9.21396981e-01 2.49264397e-01 1.73786952e-01] [7.86030186e-02 2.49264397e-01 8.26213048e-01] [7.86030186e-02 7.50735603e-01 8.26213048e-01] [9.21396981e-01 7.50735603e-01 1.73786952e-01] [6.66268974e-01 2.45503557e-01 8.70937386e-03] [3.33731026e-01 2.45503557e-01 9.91290626e-01] [3.33731026e-01 7.54496443e-01 9.91290626e-01] [6.66268974e-01 7.54496443e-01 8.70937386e-03] [3.46716666e-01 2.49404052e-01 4.99885210e-01] [6.53283334e-01 2.49404052e-01 5.00114790e-01] [6.53283334e-01 7.50595948e-01 5.00114790e-01] [3.46716666e-01 7.50595948e-01 4.99885210e-01] [6.38910520e-01 1.84603441e-01 1.10657859e-01] [3.61089480e-01 1.84603441e-01 8.89342141e-01] [3.61089480e-01 8.15396559e-01 8.89342141e-01] [6.38910520e-01 8.15396559e-01 1.10657859e-01] [3.87748069e-01 8.15363890e-01 2.22199121e-01] [6.12251931e-01 8.15363890e-01 7.77800879e-01] [6.12251931e-01 1.84636110e-01 7.77800879e-01] [3.87748069e-01 1.84636110e-01 2.22199121e-01] [4.14491252e-01 3.15379219e-01 4.03015278e-01] [5.85508748e-01 3.15379219e-01 5.96984722e-01] [5.85508748e-01 6.84620781e-01 5.96984722e-01] [4.14491252e-01 6.84620781e-01 4.03015278e-01] [6.51908757e-01 8.15028560e-01 4.02409352e-01] [3.48091243e-01 8.15028560e-01 5.97590648e-01] [3.48091243e-01 1.84971440e-01 5.97590648e-01] [6.51908757e-01 1.84971440e-01 4.02409352e-01] [8.01451768e-01 3.15583973e-01 2.21146099e-01] [1.98548232e-01 3.15583973e-01 7.78853901e-01] [1.98548232e-01 6.84416027e-01 7.78853901e-01] [8.01451768e-01 6.84416027e-01 2.21146099e-01] [2.35254985e-02 8.15155297e-01 9.64406756e-02] [9.76474501e-01 8.15155297e-01 9.03559324e-01] [9.76474501e-01 1.84844703e-01 9.03559324e-01] [2.35254985e-02 1.84844703e-01 9.64406756e-02] [7.37743155e-01 6.84265935e-01 9.13747656e-01] [2.62256845e-01 6.84265935e-01 8.62523444e-02] [2.62256845e-01 3.15734065e-01 8.62523444e-02] [7.37743155e-01 3.15734065e-01 9.13747656e-01]] cellpar = Cell([[12.649915970897615, 9.90561560927042e-19, -0.01174946298170028], [6.734945280489052e-19, 8.660335460172467, -2.8252741720989993e-18], [4.192706633493709, -4.556912997104221e-18, 14.781729121774019]]) forces = [[-1.08143589e-25 -1.39059743e-06 4.53656675e-25] [ 1.08143589e-25 1.39059743e-06 -4.53656675e-25] [-8.03844468e-08 -9.34196838e-27 9.29792630e-09] [ 8.03844468e-08 9.34196838e-27 -9.29792630e-09] [ 5.73908226e-07 9.43750159e-26 -1.50141709e-07] [-5.73908226e-07 -9.43716000e-26 1.50141709e-07] [ 5.47246806e-07 -3.84424431e-26 2.45539216e-07] [-5.47246806e-07 3.84424431e-26 -2.45539216e-07] [ 5.49575967e-07 4.57938519e-26 -8.86046901e-09] [-5.49575967e-07 -4.57938519e-26 8.86046901e-09] [-6.13636663e-07 -1.17357887e-27 -1.41310130e-07] [ 6.13636663e-07 1.17357887e-27 1.41310130e-07] [-5.01866324e-07 -2.48324712e-26 -4.33080146e-08] [ 5.01866324e-07 2.48358871e-26 4.33080146e-08] [-3.20398430e-07 -1.09772144e-25 2.56599408e-07] [ 3.20398430e-07 1.09772144e-25 -2.56599408e-07] [ 1.89139998e-07 4.79726183e-07 -4.86800413e-08] [-1.89139998e-07 4.79726183e-07 4.86800413e-08] [-1.89139998e-07 -4.79726183e-07 4.86800413e-08] [ 1.89139998e-07 -4.79726183e-07 -4.86800413e-08] [-2.76673501e-07 -2.70281181e-07 3.44512003e-08] [ 2.76673501e-07 -2.70281181e-07 -3.44512003e-08] [ 2.76673501e-07 2.70281181e-07 -3.44512003e-08] [-2.76673501e-07 2.70281181e-07 3.44512003e-08] [-6.75580375e-07 6.02419438e-08 -6.07755887e-08] [ 6.75580375e-07 6.02419438e-08 6.07755887e-08] [ 6.75580375e-07 -6.02419438e-08 6.07755887e-08] [-6.75580375e-07 -6.02419438e-08 -6.07755887e-08] [ 1.15895470e-08 -2.23234635e-08 5.19332367e-08] [-1.15895470e-08 -2.23234635e-08 -5.19332367e-08] [-1.15895470e-08 2.23234635e-08 -5.19332367e-08] [ 1.15895470e-08 2.23234635e-08 5.19332367e-08] [ 7.48946144e-07 -4.01247643e-07 3.27584437e-08] [-7.48946144e-07 -4.01247643e-07 -3.27584437e-08] [-7.48946144e-07 4.01247643e-07 -3.27584437e-08] [ 7.48946144e-07 4.01247643e-07 3.27584437e-08] [-6.57891642e-07 1.21665018e-06 -1.49774280e-07] [ 6.57891642e-07 1.21665018e-06 1.49774280e-07] [ 6.57891642e-07 -1.21665018e-06 1.49774280e-07] [-6.57891642e-07 -1.21665018e-06 -1.49774280e-07] [ 4.28533546e-07 2.32762095e-07 -1.56101043e-08] [-4.28533546e-07 2.32762095e-07 1.56101043e-08] [-4.28533546e-07 -2.32762095e-07 1.56101043e-08] [ 4.28533546e-07 -2.32762095e-07 -1.56101043e-08] [ 1.44656243e-07 4.67280260e-07 9.09679755e-08] [-1.44656243e-07 4.67280260e-07 -9.09679755e-08] [-1.44656243e-07 -4.67280260e-07 -9.09679755e-08] [ 1.44656243e-07 -4.67280260e-07 9.09679755e-08] [ 4.75613239e-08 7.60376825e-07 -5.22041302e-08] [-4.75613239e-08 7.60376825e-07 5.22041302e-08] [-4.75613239e-08 -7.60376825e-07 5.22041302e-08] [ 4.75613239e-08 -7.60376825e-07 -5.22041302e-08] [-1.63608088e-07 1.85118567e-07 -1.01642203e-07] [ 1.63608088e-07 1.85118567e-07 1.01642203e-07] [ 1.63608088e-07 -1.85118567e-07 1.01642203e-07] [-1.63608088e-07 -1.85118567e-07 -1.01642203e-07] [-3.69752392e-07 -2.44037324e-06 1.46471500e-07] [ 3.69752392e-07 -2.44037324e-06 -1.46471500e-07] [ 3.69752392e-07 2.44037324e-06 -1.46471500e-07] [-3.69752392e-07 2.44037324e-06 1.46471500e-07] [-2.20786122e-11 1.77740228e-06 -2.06820151e-07] [ 2.20786122e-11 1.77740228e-06 2.06820151e-07] [ 2.20786122e-11 -1.77740228e-06 2.06820151e-07] [-2.20786122e-11 -1.77740228e-06 -2.06820151e-07] [ 1.29282195e-06 7.20710937e-07 5.51481500e-08] [-1.29282195e-06 7.20710937e-07 -5.51481500e-08] [-1.29282195e-06 -7.20710937e-07 -5.51481500e-08] [ 1.29282195e-06 -7.20710937e-07 5.51481500e-08] [-1.31348003e-06 1.61064843e-06 -2.55614944e-07] [ 1.31348003e-06 1.61064843e-06 2.55614944e-07] [ 1.31348003e-06 -1.61064843e-06 2.55614944e-07] [-1.31348003e-06 -1.61064843e-06 -2.55614944e-07] [ 8.55891232e-07 5.19761826e-07 -9.59759298e-08] [-8.55891232e-07 5.19761826e-07 9.59759298e-08] [-8.55891232e-07 -5.19761826e-07 9.59759298e-08] [ 8.55891232e-07 -5.19761826e-07 -9.59759298e-08] [-5.46680901e-07 2.16524498e-06 -2.15282916e-07] [ 5.46680901e-07 2.16524498e-06 2.15282916e-07] [ 5.46680901e-07 -2.16524498e-06 2.15282916e-07] [-5.46680901e-07 -2.16524498e-06 -2.15282916e-07] [ 1.77147979e-07 -3.94752325e-07 -1.81913874e-07] [-1.77147979e-07 -3.94752325e-07 1.81913874e-07] [-1.77147979e-07 3.94752325e-07 1.81913874e-07] [ 1.77147979e-07 3.94752325e-07 -1.81913874e-07]] stress = [ 1.44880600e-09 3.61032706e-08 -5.71668311e-09 -1.04614321e-28 2.69207430e-11 1.13591676e-27] energy per atom = -19.324210911897744 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0