element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_8_4a10b_6b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4908', '1.4535879', '0.85881916', '74.5131', '0.24616373', '0.28247793', '0.76543584', '0.69548932', '0.12025346', '0.74263471', '0.87659597', '0.28371303', '0.56039698', '0.62039546', '0.28702385', '0.18159256', '0.11548908', '0.51253531', '0.44394395', '0.62094608', '0.71536991', '0.65735817', '0.66553901', '0.8008207', '0.3120094', '0.16693981', '0.23371115', '0.68927164', '0.16138536', '0.77730289', '0.49671207', '0.77487926', '0.99715436', '0.74402029', '0.24996152', '0.0074115074', '0.82343831', '0.12956118', '0.48985132', '0.34851968', '0.66080169', '0.19405024', '0.35060109', '0.75463974', '0.10727636', '0.80605312', '0.102853', '0.66941363', '0.40261412', '0.60267515', '0.314305', '0.64676481', '0.7570245', '0.89628234', '0.19956881', '0.10065051', '0.32910572', '0.1007455', '0.10064773', '0.69174323'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.75383627 0. 0.71752207] [0.23456416 0. 0.30451068] [0.87974654 0. 0.25736529] [0.12340403 0. 0.71628697] [0.43960302 0.62039546 0.71297615] [0.81840744 0.11548908 0.48746469] [0.55605605 0.62094608 0.28463009] [0.34264183 0.66553901 0.1991793 ] [0.6879906 0.16693981 0.76628885] [0.31072836 0.16138536 0.22269711] [0.50328793 0.77487926 0.00284564] [0.25597971 0.24996152 0.99258849] [0.17656169 0.12956118 0.51014868] [0.65148032 0.66080169 0.80594976] [0.64939891 0.75463974 0.89272364] [0.19394688 0.102853 0.33058637] [0.59738588 0.60267515 0.685695 ] [0.35323519 0.7570245 0.10371766] [0.80043119 0.10065051 0.67089428] [0.8992545 0.10064773 0.30825677]] spacegroup = 8 cell = [[10.4908, 0, 0], [0, 15.2493, 0], [2.405752492906, 0, 8.6825715679674]] ========================================= Step Time Energy fmax BFGS: 0 02:57:56 -1383.238662 3.6488 BFGS: 1 02:57:56 -1386.778072 1.5735 BFGS: 2 02:57:56 -1387.604941 0.7216 BFGS: 3 02:57:56 -1387.882466 0.4953 BFGS: 4 02:57:57 -1388.031663 0.3900 BFGS: 5 02:57:57 -1388.088175 0.2833 BFGS: 6 02:57:57 -1388.114991 0.1382 BFGS: 7 02:57:57 -1388.120877 0.1310 BFGS: 8 02:57:57 -1388.125573 0.1352 BFGS: 9 02:57:57 -1388.131569 0.1328 BFGS: 10 02:57:57 -1388.138389 0.1256 BFGS: 11 02:57:57 -1388.144684 0.1238 BFGS: 12 02:57:57 -1388.155037 0.1834 BFGS: 13 02:57:57 -1388.172312 0.2412 BFGS: 14 02:57:57 -1388.189944 0.1920 BFGS: 15 02:57:57 -1388.200273 0.1535 BFGS: 16 02:57:57 -1388.206914 0.1529 BFGS: 17 02:57:57 -1388.212916 0.1229 BFGS: 18 02:57:57 -1388.217676 0.1061 BFGS: 19 02:57:57 -1388.221035 0.1020 BFGS: 20 02:57:57 -1388.224337 0.0957 BFGS: 21 02:57:57 -1388.227716 0.0785 BFGS: 22 02:57:57 -1388.230806 0.0930 BFGS: 23 02:57:57 -1388.233653 0.0658 BFGS: 24 02:57:57 -1388.235436 0.0699 BFGS: 25 02:57:57 -1388.237096 0.0723 BFGS: 26 02:57:57 -1388.238973 0.0719 BFGS: 27 02:57:57 -1388.241028 0.0683 BFGS: 28 02:57:57 -1388.242077 0.0751 BFGS: 29 02:57:57 -1388.245142 0.0739 BFGS: 30 02:57:57 -1388.246897 0.0820 BFGS: 31 02:57:57 -1388.248731 0.0624 BFGS: 32 02:57:57 -1388.249191 0.0686 BFGS: 33 02:57:57 -1388.250163 0.0741 BFGS: 34 02:57:57 -1388.252657 0.0794 BFGS: 35 02:57:57 -1388.255507 0.1020 BFGS: 36 02:57:57 -1388.259784 0.1043 BFGS: 37 02:57:57 -1388.263894 0.0731 BFGS: 38 02:57:57 -1388.267523 0.0716 BFGS: 39 02:57:57 -1388.271169 0.0907 BFGS: 40 02:57:57 -1388.275555 0.1155 BFGS: 41 02:57:57 -1388.280488 0.0944 BFGS: 42 02:57:57 -1388.285010 0.0672 BFGS: 43 02:57:57 -1388.288354 0.0666 BFGS: 44 02:57:57 -1388.291934 0.0645 BFGS: 45 02:57:57 -1388.294553 0.0764 BFGS: 46 02:57:57 -1388.296639 0.0605 BFGS: 47 02:57:57 -1388.298270 0.0586 BFGS: 48 02:57:57 -1388.299351 0.0473 BFGS: 49 02:57:57 -1388.300385 0.0485 BFGS: 50 02:57:57 -1388.302159 0.0357 BFGS: 51 02:57:57 -1388.303074 0.0356 BFGS: 52 02:57:57 -1388.304917 0.0343 BFGS: 53 02:57:57 -1388.305429 0.0324 BFGS: 54 02:57:57 -1388.305761 0.0304 BFGS: 55 02:57:57 -1388.306058 0.0289 BFGS: 56 02:57:57 -1388.306491 0.0342 BFGS: 57 02:57:57 -1388.308089 0.0531 BFGS: 58 02:57:57 -1388.308995 0.0601 BFGS: 59 02:57:57 -1388.309260 0.0414 BFGS: 60 02:57:57 -1388.310621 0.0333 BFGS: 61 02:57:57 -1388.311088 0.0229 BFGS: 62 02:57:57 -1388.311422 0.0241 BFGS: 63 02:57:57 -1388.311672 0.0223 BFGS: 64 02:57:57 -1388.311869 0.0258 BFGS: 65 02:57:57 -1388.311420 0.0236 BFGS: 66 02:57:57 -1388.312335 0.0175 BFGS: 67 02:57:58 -1388.312448 0.0153 BFGS: 68 02:57:58 -1388.312540 0.0155 BFGS: 69 02:57:58 -1388.312669 0.0165 BFGS: 70 02:57:58 -1388.312833 0.0228 BFGS: 71 02:57:58 -1388.312470 0.0272 BFGS: 72 02:57:58 -1388.312700 0.0250 BFGS: 73 02:57:58 -1388.313551 0.0259 BFGS: 74 02:57:58 -1388.313832 0.0218 BFGS: 75 02:57:58 -1388.314836 0.0283 BFGS: 76 02:57:58 -1388.315143 0.0295 BFGS: 77 02:57:58 -1388.316477 0.0176 BFGS: 78 02:57:58 -1388.316572 0.0197 BFGS: 79 02:57:58 -1388.316082 0.0208 BFGS: 80 02:57:58 -1388.316164 0.0214 BFGS: 81 02:57:58 -1388.316236 0.0211 BFGS: 82 02:57:58 -1388.316988 0.0200 BFGS: 83 02:57:58 -1388.317071 0.0187 BFGS: 84 02:57:58 -1388.316592 0.0174 BFGS: 85 02:57:58 -1388.316721 0.0177 BFGS: 86 02:57:58 -1388.316700 0.0163 BFGS: 87 02:57:58 -1388.318111 0.0177 BFGS: 88 02:57:58 -1388.318318 0.0205 BFGS: 89 02:57:58 -1388.318577 0.0226 BFGS: 90 02:57:58 -1388.317609 0.0254 BFGS: 91 02:57:58 -1388.317274 0.0214 BFGS: 92 02:57:58 -1388.316265 0.0210 BFGS: 93 02:57:58 -1388.317598 0.0171 BFGS: 94 02:57:58 -1388.317743 0.0143 BFGS: 95 02:57:58 -1388.316744 0.0130 BFGS: 96 02:57:58 -1388.316838 0.0154 BFGS: 97 02:57:58 -1388.316963 0.0171 BFGS: 98 02:57:58 -1388.317113 0.0200 BFGS: 99 02:57:58 -1388.317326 0.0221 BFGS: 100 02:57:58 -1388.317495 0.0170 BFGS: 101 02:57:58 -1388.317618 0.0196 BFGS: 102 02:57:58 -1388.317708 0.0195 BFGS: 103 02:57:58 -1388.317799 0.0169 BFGS: 104 02:57:58 -1388.317923 0.0137 BFGS: 105 02:57:58 -1388.317390 0.0119 BFGS: 106 02:57:58 -1388.317480 0.0123 BFGS: 107 02:57:58 -1388.317504 0.0122 BFGS: 108 02:57:58 -1388.317521 0.0119 BFGS: 109 02:57:58 -1388.318676 0.0113 BFGS: 110 02:57:58 -1388.318720 0.0113 BFGS: 111 02:57:58 -1388.318788 0.0104 BFGS: 112 02:57:58 -1388.318865 0.0111 BFGS: 113 02:57:58 -1388.318909 0.0119 BFGS: 114 02:57:58 -1388.318983 0.0105 BFGS: 115 02:57:58 -1388.319045 0.0128 BFGS: 116 02:57:58 -1388.319703 0.0104 BFGS: 117 02:57:58 -1388.319745 0.0062 BFGS: 118 02:57:58 -1388.319770 0.0059 BFGS: 119 02:57:58 -1388.319778 0.0060 BFGS: 120 02:57:58 -1388.319807 0.0065 BFGS: 121 02:57:58 -1388.319836 0.0070 BFGS: 122 02:57:58 -1388.319851 0.0102 BFGS: 123 02:57:58 -1388.319193 0.0125 BFGS: 124 02:57:58 -1388.318696 0.0130 BFGS: 125 02:57:58 -1388.318204 0.0119 BFGS: 126 02:57:58 -1388.318295 0.0145 BFGS: 127 02:57:58 -1388.318407 0.0150 BFGS: 128 02:57:58 -1388.318466 0.0120 BFGS: 129 02:57:58 -1388.318536 0.0098 BFGS: 130 02:57:59 -1388.318611 0.0123 BFGS: 131 02:57:59 -1388.318773 0.0178 BFGS: 132 02:57:59 -1388.318903 0.0209 BFGS: 133 02:57:59 -1388.319065 0.0200 BFGS: 134 02:57:59 -1388.319308 0.0212 BFGS: 135 02:57:59 -1388.320713 0.0135 BFGS: 136 02:57:59 -1388.320767 0.0046 BFGS: 137 02:57:59 -1388.320768 0.0020 BFGS: 138 02:57:59 -1388.320765 0.0012 BFGS: 139 02:57:59 -1388.320770 0.0009 BFGS: 140 02:57:59 -1388.320772 0.0009 BFGS: 141 02:57:59 -1388.320781 0.0009 BFGS: 142 02:57:59 -1388.320761 0.0010 BFGS: 143 02:57:59 -1388.320765 0.0012 BFGS: 144 02:57:59 -1388.320759 0.0014 BFGS: 145 02:57:59 -1388.320768 0.0009 BFGS: 146 02:57:59 -1388.320762 0.0007 BFGS: 147 02:57:59 -1388.320777 0.0007 BFGS: 148 02:57:59 -1388.320772 0.0007 BFGS: 149 02:57:59 -1388.320775 0.0007 BFGS: 150 02:57:59 -1388.320774 0.0009 BFGS: 151 02:57:59 -1388.320776 0.0014 BFGS: 152 02:57:59 -1388.320769 0.0022 BFGS: 153 02:57:59 -1388.320778 0.0027 BFGS: 154 02:57:59 -1388.320780 0.0023 BFGS: 155 02:57:59 -1388.320774 0.0010 BFGS: 156 02:57:59 -1388.320782 0.0004 BFGS: 157 02:57:59 -1388.320767 0.0001 BFGS: 158 02:57:59 -1388.320768 0.0001 BFGS: 159 02:57:59 -1388.320772 0.0000 BFGS: 160 02:57:59 -1388.320775 0.0000 BFGS: 161 02:57:59 -1388.320768 0.0000 BFGS: 162 02:57:59 -1388.320783 0.0000 BFGS: 163 02:57:59 -1388.320768 0.0000 BFGS: 164 02:57:59 -1388.320775 0.0000 BFGS: 165 02:57:59 -1388.320771 0.0000 BFGS: 166 02:57:59 -1388.320766 0.0000 BFGS: 167 02:57:59 -1388.320763 0.0000 BFGS: 168 02:57:59 -1388.320767 0.0000 BFGS: 169 02:57:59 -1388.320770 0.0000 BFGS: 170 02:57:59 -1388.320780 0.0000 BFGS: 171 02:57:59 -1388.320777 0.0000 BFGS: 172 02:57:59 -1388.320775 0.0000 BFGS: 173 02:57:59 -1388.320768 0.0000 BFGS: 174 02:57:59 -1388.320776 0.0000 BFGS: 175 02:57:59 -1388.320772 0.0000 BFGS: 176 02:57:59 -1388.320777 0.0000 BFGS: 177 02:57:59 -1388.320770 0.0000 BFGS: 178 02:57:59 -1388.320774 0.0000 BFGS: 179 02:57:59 -1388.320773 0.0000 BFGS: 180 02:57:59 -1388.320770 0.0000 BFGS: 181 02:57:59 -1388.320771 0.0000 BFGS: 182 02:57:59 -1388.320775 0.0000 BFGS: 183 02:57:59 -1388.320782 0.0000 BFGS: 184 02:57:59 -1388.320776 0.0000 BFGS: 185 02:57:59 -1388.320772 0.0000 BFGS: 186 02:57:59 -1388.320782 0.0000 BFGS: 187 02:57:59 -1388.320776 0.0000 BFGS: 188 02:57:59 -1388.320778 0.0000 BFGS: 189 02:57:59 -1388.320776 0.0000 BFGS: 190 02:57:59 -1388.320779 0.0000 BFGS: 191 02:58:00 -1388.320774 0.0000 BFGS: 192 02:58:00 -1388.320774 0.0000 BFGS: 193 02:58:00 -1388.320779 0.0000 BFGS: 194 02:58:00 -1388.320777 0.0000 BFGS: 195 02:58:00 -1388.320774 0.0000 BFGS: 196 02:58:00 -1388.320776 0.0000 BFGS: 197 02:58:00 -1388.320777 0.0000 BFGS: 198 02:58:00 -1388.320778 0.0000 BFGS: 199 02:58:00 -1388.320773 0.0000 BFGS: 200 02:58:00 -1388.320777 0.0000 BFGS: 201 02:58:00 -1388.320773 0.0000 BFGS: 202 02:58:00 -1388.320775 0.0000 BFGS: 203 02:58:00 -1388.320779 0.0000 BFGS: 204 02:58:00 -1388.320779 0.0000 BFGS: 205 02:58:00 -1388.320776 0.0000 BFGS: 206 02:58:00 -1388.320779 0.0000 BFGS: 207 02:58:00 -1388.320780 0.0000 BFGS: 208 02:58:00 -1388.320778 0.0000 BFGS: 209 02:58:00 -1388.320781 0.0000 BFGS: 210 02:58:00 -1388.320781 0.0000 BFGS: 211 02:58:00 -1388.320777 0.0000 BFGS: 212 02:58:00 -1388.320779 0.0000 BFGS: 213 02:58:00 -1388.320783 0.0000 BFGS: 214 02:58:00 -1388.320780 0.0000 BFGS: 215 02:58:00 -1388.320777 0.0000 BFGS: 216 02:58:00 -1388.320780 0.0000 BFGS: 217 02:58:00 -1388.320781 0.0000 BFGS: 218 02:58:00 -1388.320781 0.0000 BFGS: 219 02:58:00 -1388.320777 0.0000 BFGS: 220 02:58:00 -1388.320781 0.0000 BFGS: 221 02:58:00 -1388.320779 0.0000 BFGS: 222 02:58:00 -1388.320780 0.0000 BFGS: 223 02:58:00 -1388.320777 0.0000 BFGS: 224 02:58:00 -1388.320781 0.0000 BFGS: 225 02:58:00 -1388.320781 0.0000 BFGS: 226 02:58:00 -1388.320777 0.0000 BFGS: 227 02:58:00 -1388.320784 0.0000 BFGS: 228 02:58:00 -1388.320779 0.0000 BFGS: 229 02:58:00 -1388.320779 0.0000 BFGS: 230 02:58:00 -1388.320780 0.0000 BFGS: 231 02:58:00 -1388.320783 0.0000 BFGS: 232 02:58:00 -1388.320778 0.0000 BFGS: 233 02:58:00 -1388.320781 0.0000 BFGS: 234 02:58:00 -1388.320778 0.0000 BFGS: 235 02:58:00 -1388.320780 0.0000 BFGS: 236 02:58:00 -1388.320780 0.0000 BFGS: 237 02:58:00 -1388.320781 0.0000 BFGS: 238 02:58:00 -1388.320779 0.0000 BFGS: 239 02:58:00 -1388.320779 0.0000 BFGS: 240 02:58:00 -1388.320780 0.0000 BFGS: 241 02:58:00 -1388.320782 0.0000 BFGS: 242 02:58:00 -1388.320778 0.0000 BFGS: 243 02:58:00 -1388.320778 0.0000 BFGS: 244 02:58:00 -1388.320780 0.0000 BFGS: 245 02:58:00 -1388.320780 0.0000 BFGS: 246 02:58:00 -1388.320778 0.0000 BFGS: 247 02:58:00 -1388.320782 0.0000 BFGS: 248 02:58:00 -1388.320781 0.0000 BFGS: 249 02:58:00 -1388.320779 0.0000 BFGS: 250 02:58:01 -1388.320780 0.0000 BFGS: 251 02:58:01 -1388.320777 0.0000 BFGS: 252 02:58:01 -1388.320782 0.0000 BFGS: 253 02:58:01 -1388.320778 0.0000 BFGS: 254 02:58:01 -1388.320780 0.0000 BFGS: 255 02:58:01 -1388.320780 0.0000 BFGS: 256 02:58:01 -1388.320781 0.0000 BFGS: 257 02:58:01 -1388.320778 0.0000 BFGS: 258 02:58:01 -1388.320781 0.0000 BFGS: 259 02:58:01 -1388.320779 0.0000 BFGS: 260 02:58:01 -1388.320781 0.0000 BFGS: 261 02:58:01 -1388.320777 0.0000 BFGS: 262 02:58:01 -1388.320782 0.0000 BFGS: 263 02:58:01 -1388.320780 0.0000 BFGS: 264 02:58:01 -1388.320781 0.0000 BFGS: 265 02:58:01 -1388.320776 0.0000 BFGS: 266 02:58:01 -1388.320782 0.0000 BFGS: 267 02:58:01 -1388.320778 0.0000 BFGS: 268 02:58:01 -1388.320780 0.0000 BFGS: 269 02:58:01 -1388.320781 0.0000 BFGS: 270 02:58:01 -1388.320782 0.0000 BFGS: 271 02:58:01 -1388.320776 0.0000 BFGS: 272 02:58:01 -1388.320782 0.0000 BFGS: 273 02:58:01 -1388.320779 0.0000 BFGS: 274 02:58:01 -1388.320779 0.0000 BFGS: 275 02:58:01 -1388.320780 0.0000 BFGS: 276 02:58:01 -1388.320778 0.0000 BFGS: 277 02:58:01 -1388.320779 0.0000 BFGS: 278 02:58:01 -1388.320782 0.0000 BFGS: 279 02:58:01 -1388.320781 0.0000 BFGS: 280 02:58:01 -1388.320779 0.0000 BFGS: 281 02:58:01 -1388.320779 0.0000 BFGS: 282 02:58:01 -1388.320782 0.0000 BFGS: 283 02:58:01 -1388.320777 0.0000 BFGS: 284 02:58:01 -1388.320779 0.0000 BFGS: 285 02:58:01 -1388.320783 0.0000 BFGS: 286 02:58:01 -1388.320777 0.0000 BFGS: 287 02:58:01 -1388.320781 0.0000 BFGS: 288 02:58:01 -1388.320779 0.0000 BFGS: 289 02:58:01 -1388.320781 0.0000 BFGS: 290 02:58:01 -1388.320780 0.0000 BFGS: 291 02:58:01 -1388.320780 0.0000 BFGS: 292 02:58:01 -1388.320779 0.0000 BFGS: 293 02:58:01 -1388.320780 0.0000 BFGS: 294 02:58:01 -1388.320779 0.0000 BFGS: 295 02:58:01 -1388.320781 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BFGS: 9889 03:00:46 -1388.320781 0.0000 BFGS: 9890 03:00:46 -1388.320779 0.0000 BFGS: 9891 03:00:46 -1388.320779 0.0000 BFGS: 9892 03:00:46 -1388.320781 0.0000 BFGS: 9893 03:00:46 -1388.320780 0.0000 BFGS: 9894 03:00:46 -1388.320778 0.0000 BFGS: 9895 03:00:46 -1388.320780 0.0000 BFGS: 9896 03:00:46 -1388.320781 0.0000 BFGS: 9897 03:00:46 -1388.320779 0.0000 BFGS: 9898 03:00:46 -1388.320777 0.0000 BFGS: 9899 03:00:46 -1388.320779 0.0000 BFGS: 9900 03:00:46 -1388.320783 0.0000 BFGS: 9901 03:00:46 -1388.320780 0.0000 BFGS: 9902 03:00:46 -1388.320777 0.0000 BFGS: 9903 03:00:46 -1388.320780 0.0000 BFGS: 9904 03:00:46 -1388.320781 0.0000 BFGS: 9905 03:00:46 -1388.320781 0.0000 BFGS: 9906 03:00:46 -1388.320777 0.0000 BFGS: 9907 03:00:46 -1388.320780 0.0000 BFGS: 9908 03:00:46 -1388.320782 0.0000 BFGS: 9909 03:00:46 -1388.320779 0.0000 BFGS: 9910 03:00:46 -1388.320777 0.0000 BFGS: 9911 03:00:46 -1388.320779 0.0000 BFGS: 9912 03:00:46 -1388.320783 0.0000 BFGS: 9913 03:00:46 -1388.320777 0.0000 BFGS: 9914 03:00:46 -1388.320781 0.0000 BFGS: 9915 03:00:46 -1388.320779 0.0000 BFGS: 9916 03:00:46 -1388.320780 0.0000 BFGS: 9917 03:00:46 -1388.320779 0.0000 BFGS: 9918 03:00:46 -1388.320782 0.0000 BFGS: 9919 03:00:46 -1388.320778 0.0000 BFGS: 9920 03:00:46 -1388.320779 0.0000 BFGS: 9921 03:00:46 -1388.320780 0.0000 BFGS: 9922 03:00:47 -1388.320782 0.0000 BFGS: 9923 03:00:47 -1388.320780 0.0000 BFGS: 9924 03:00:47 -1388.320776 0.0000 BFGS: 9925 03:00:47 -1388.320781 0.0000 BFGS: 9926 03:00:47 -1388.320782 0.0000 BFGS: 9927 03:00:47 -1388.320780 0.0000 BFGS: 9928 03:00:47 -1388.320778 0.0000 BFGS: 9929 03:00:47 -1388.320779 0.0000 BFGS: 9930 03:00:47 -1388.320781 0.0000 BFGS: 9931 03:00:47 -1388.320777 0.0000 BFGS: 9932 03:00:47 -1388.320781 0.0000 BFGS: 9933 03:00:47 -1388.320779 0.0000 BFGS: 9934 03:00:47 -1388.320779 0.0000 BFGS: 9935 03:00:47 -1388.320779 0.0000 BFGS: 9936 03:00:47 -1388.320781 0.0000 BFGS: 9937 03:00:47 -1388.320779 0.0000 BFGS: 9938 03:00:47 -1388.320780 0.0000 BFGS: 9939 03:00:47 -1388.320780 0.0000 BFGS: 9940 03:00:47 -1388.320781 0.0000 BFGS: 9941 03:00:47 -1388.320780 0.0000 BFGS: 9942 03:00:47 -1388.320779 0.0000 BFGS: 9943 03:00:47 -1388.320778 0.0000 BFGS: 9944 03:00:47 -1388.320780 0.0000 BFGS: 9945 03:00:47 -1388.320779 0.0000 BFGS: 9946 03:00:47 -1388.320780 0.0000 BFGS: 9947 03:00:47 -1388.320778 0.0000 BFGS: 9948 03:00:47 -1388.320782 0.0000 BFGS: 9949 03:00:47 -1388.320781 0.0000 BFGS: 9950 03:00:47 -1388.320779 0.0000 BFGS: 9951 03:00:47 -1388.320778 0.0000 BFGS: 9952 03:00:47 -1388.320781 0.0000 BFGS: 9953 03:00:47 -1388.320782 0.0000 BFGS: 9954 03:00:47 -1388.320779 0.0000 BFGS: 9955 03:00:47 -1388.320778 0.0000 BFGS: 9956 03:00:47 -1388.320780 0.0000 BFGS: 9957 03:00:47 -1388.320780 0.0000 BFGS: 9958 03:00:47 -1388.320778 0.0000 BFGS: 9959 03:00:47 -1388.320780 0.0000 BFGS: 9960 03:00:47 -1388.320781 0.0000 BFGS: 9961 03:00:47 -1388.320780 0.0000 BFGS: 9962 03:00:47 -1388.320780 0.0000 BFGS: 9963 03:00:47 -1388.320780 0.0000 BFGS: 9964 03:00:47 -1388.320780 0.0000 BFGS: 9965 03:00:47 -1388.320780 0.0000 BFGS: 9966 03:00:47 -1388.320777 0.0000 BFGS: 9967 03:00:47 -1388.320780 0.0000 BFGS: 9968 03:00:47 -1388.320782 0.0000 BFGS: 9969 03:00:47 -1388.320780 0.0000 BFGS: 9970 03:00:47 -1388.320776 0.0000 BFGS: 9971 03:00:47 -1388.320781 0.0000 BFGS: 9972 03:00:47 -1388.320782 0.0000 BFGS: 9973 03:00:47 -1388.320779 0.0000 BFGS: 9974 03:00:47 -1388.320778 0.0000 BFGS: 9975 03:00:47 -1388.320780 0.0000 BFGS: 9976 03:00:47 -1388.320782 0.0000 BFGS: 9977 03:00:47 -1388.320779 0.0000 BFGS: 9978 03:00:48 -1388.320777 0.0000 BFGS: 9979 03:00:48 -1388.320781 0.0000 BFGS: 9980 03:00:48 -1388.320782 0.0000 BFGS: 9981 03:00:48 -1388.320780 0.0000 BFGS: 9982 03:00:48 -1388.320778 0.0000 BFGS: 9983 03:00:48 -1388.320779 0.0000 BFGS: 9984 03:00:48 -1388.320782 0.0000 BFGS: 9985 03:00:48 -1388.320776 0.0000 BFGS: 9986 03:00:48 -1388.320782 0.0000 BFGS: 9987 03:00:48 -1388.320780 0.0000 BFGS: 9988 03:00:48 -1388.320781 0.0000 BFGS: 9989 03:00:48 -1388.320777 0.0000 BFGS: 9990 03:00:48 -1388.320781 0.0000 BFGS: 9991 03:00:48 -1388.320780 0.0000 BFGS: 9992 03:00:48 -1388.320780 0.0000 BFGS: 9993 03:00:48 -1388.320777 0.0000 BFGS: 9994 03:00:48 -1388.320782 0.0000 BFGS: 9995 03:00:48 -1388.320780 0.0000 BFGS: 9996 03:00:48 -1388.320781 0.0000 BFGS: 9997 03:00:48 -1388.320776 0.0000 BFGS: 9998 03:00:48 -1388.320781 0.0000 BFGS: 9999 03:00:48 -1388.320782 0.0000 BFGS: 10000 03:00:48 -1388.320779 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.3422333375831078e-07 eV/Angstrom Maximum stress component: 7.981954960527994e-10 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', '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 = [[7.54656653e-01 0.00000000e+00 7.01205132e-01] [2.54656653e-01 5.00000000e-01 7.01205132e-01] [2.43361654e-01 0.00000000e+00 2.95959870e-01] [7.43361654e-01 5.00000000e-01 2.95959870e-01] [8.80153652e-01 2.66375340e-34 2.59069604e-01] [3.80153652e-01 5.00000000e-01 2.59069604e-01] [1.17864683e-01 2.97349216e-34 7.38095390e-01] [6.17864683e-01 5.00000000e-01 7.38095390e-01] [4.41463812e-01 6.09209422e-01 7.01149365e-01] [4.41463812e-01 3.90790578e-01 7.01149365e-01] [9.41463812e-01 1.09209422e-01 7.01149365e-01] [9.41463812e-01 8.90790578e-01 7.01149365e-01] [8.21613273e-01 1.12249554e-01 4.81283762e-01] [8.21613273e-01 8.87750446e-01 4.81283762e-01] [3.21613273e-01 6.12249554e-01 4.81283762e-01] [3.21613273e-01 3.87750446e-01 4.81283762e-01] [5.56554509e-01 6.09209430e-01 2.96015644e-01] [5.56554509e-01 3.90790570e-01 2.96015644e-01] [5.65545094e-02 1.09209430e-01 2.96015644e-01] [5.65545094e-02 8.90790570e-01 2.96015644e-01] [3.59468010e-01 6.68456195e-01 1.91625101e-01] [3.59468010e-01 3.31543805e-01 1.91625101e-01] [8.59468010e-01 1.68456195e-01 1.91625101e-01] [8.59468010e-01 8.31543805e-01 1.91625101e-01] [6.97003690e-01 1.67361807e-01 7.66896455e-01] [6.97003690e-01 8.32638193e-01 7.66896455e-01] [1.97003690e-01 6.67361807e-01 7.66896455e-01] [1.97003690e-01 3.32638193e-01 7.66896455e-01] [3.01014646e-01 1.67361802e-01 2.30268548e-01] [3.01014646e-01 8.32638198e-01 2.30268548e-01] [8.01014646e-01 6.67361802e-01 2.30268548e-01] [8.01014646e-01 3.32638198e-01 2.30268548e-01] [4.99009184e-01 7.77474574e-01 9.98582516e-01] [4.99009184e-01 2.22525426e-01 9.98582516e-01] [9.99009184e-01 2.77474574e-01 9.98582516e-01] [9.99009184e-01 7.22525426e-01 9.98582516e-01] [2.49009196e-01 2.49999991e-01 9.98582476e-01] [2.49009196e-01 7.50000009e-01 9.98582476e-01] [7.49009196e-01 7.49999991e-01 9.98582476e-01] [7.49009196e-01 2.50000009e-01 9.98582476e-01] [1.76405052e-01 1.12249560e-01 5.15881233e-01] [1.76405052e-01 8.87750440e-01 5.15881233e-01] [6.76405052e-01 6.12249560e-01 5.15881233e-01] [6.76405052e-01 3.87750440e-01 5.15881233e-01] [6.38550308e-01 6.68456192e-01 8.05539899e-01] [6.38550308e-01 3.31543808e-01 8.05539899e-01] [1.38550308e-01 1.68456192e-01 8.05539899e-01] [1.38550308e-01 8.31543808e-01 8.05539899e-01] [6.45711963e-01 7.58229103e-01 8.93149467e-01] [6.45711963e-01 2.41770897e-01 8.93149467e-01] [1.45711963e-01 2.58229103e-01 8.93149467e-01] [1.45711963e-01 7.41770897e-01 8.93149467e-01] [2.01557579e-01 9.92419037e-02 3.30839449e-01] [2.01557579e-01 9.00758096e-01 3.30839449e-01] [7.01557579e-01 5.99241904e-01 3.30839449e-01] [7.01557579e-01 4.00758096e-01 3.30839449e-01] [5.97620097e-01 5.99015196e-01 6.95745183e-01] [5.97620097e-01 4.00984804e-01 6.95745183e-01] [9.76200973e-02 9.90151961e-02 6.95745183e-01] [9.76200973e-02 9.00984804e-01 6.95745183e-01] [3.52306389e-01 7.58229112e-01 1.04015539e-01] [3.52306389e-01 2.41770888e-01 1.04015539e-01] [8.52306389e-01 2.58229112e-01 1.04015539e-01] [8.52306389e-01 7.41770888e-01 1.04015539e-01] [7.96460744e-01 9.92419012e-02 6.66325552e-01] [7.96460744e-01 9.00758099e-01 6.66325552e-01] [2.96460744e-01 5.99241901e-01 6.66325552e-01] [2.96460744e-01 4.00758099e-01 6.66325552e-01] [9.00398227e-01 9.90151962e-02 3.01419800e-01] [9.00398227e-01 9.00984804e-01 3.01419800e-01] [4.00398227e-01 5.99015196e-01 3.01419800e-01] [4.00398227e-01 4.00984804e-01 3.01419800e-01]] cellpar = Cell([[10.392724999077123, 1.163731600039968e-19, -0.06998961703010913], [1.766600121838388e-19, 15.54479249235991, -2.7146824781006747e-18], [2.325915250834279, -1.5600841047995461e-18, 8.591864262062412]]) forces = [[-1.15487163e-07 -4.16671155e-27 1.63717216e-08] [-1.15487163e-07 -4.16671155e-27 1.63717216e-08] [-1.06735299e-08 -5.21941384e-27 2.77477570e-08] [-1.06735299e-08 -5.21941384e-27 2.77477570e-08] [-8.24048539e-09 -8.03717453e-28 3.91632672e-09] [-8.24048539e-09 -8.03717453e-28 3.91632672e-09] [-8.61875404e-10 -8.76258805e-27 4.75058296e-08] [-8.61875404e-10 -8.76258805e-27 4.75058296e-08] [-3.63973083e-08 2.90459982e-08 9.21812570e-08] [-3.63973083e-08 -2.90459982e-08 9.21812570e-08] [-3.63973083e-08 2.90459982e-08 9.21812570e-08] [-3.63973083e-08 -2.90459982e-08 9.21812570e-08] [-2.82289440e-08 2.93827134e-08 -8.55298107e-09] [-2.82289440e-08 -2.93827134e-08 -8.55298107e-09] [-2.82289440e-08 2.93827134e-08 -8.55298107e-09] [-2.82289440e-08 -2.93827134e-08 -8.55298107e-09] [ 3.72909435e-08 3.58322743e-08 -2.97295737e-08] [ 3.72909435e-08 -3.58322743e-08 -2.97295737e-08] [ 3.72909435e-08 3.58322743e-08 -2.97295737e-08] [ 3.72909435e-08 -3.58322743e-08 -2.97295737e-08] [ 8.96826077e-09 -1.20873264e-08 1.38105506e-08] [ 8.96826077e-09 1.20873264e-08 1.38105506e-08] [ 8.96826077e-09 -1.20873264e-08 1.38105506e-08] [ 8.96826077e-09 1.20873264e-08 1.38105506e-08] [ 7.80326923e-08 -3.80405884e-08 -2.74072235e-08] [ 7.80326923e-08 3.80405884e-08 -2.74072235e-08] [ 7.80326923e-08 -3.80405884e-08 -2.74072235e-08] [ 7.80326923e-08 3.80405884e-08 -2.74072235e-08] [ 1.18218747e-08 -4.84235077e-08 -4.43925639e-08] [ 1.18218747e-08 4.84235077e-08 -4.43925639e-08] [ 1.18218747e-08 -4.84235077e-08 -4.43925639e-08] [ 1.18218747e-08 4.84235077e-08 -4.43925639e-08] [-2.22127704e-08 -1.98736196e-09 -2.94491607e-09] [-2.22127704e-08 1.98736196e-09 -2.94491607e-09] [-2.22127704e-08 -1.98736196e-09 -2.94491607e-09] [-2.22127704e-08 1.98736196e-09 -2.94491607e-09] [ 2.23917205e-08 -8.97661175e-09 8.20692092e-09] [ 2.23917205e-08 8.97661175e-09 8.20692092e-09] [ 2.23917205e-08 -8.97661175e-09 8.20692092e-09] [ 2.23917205e-08 8.97661175e-09 8.20692092e-09] [ 6.41123406e-08 5.77612975e-08 -8.04121710e-08] [ 6.41123406e-08 -5.77612975e-08 -8.04121710e-08] [ 6.41123406e-08 5.77612975e-08 -8.04121710e-08] [ 6.41123406e-08 -5.77612975e-08 -8.04121710e-08] [-1.99063274e-08 -1.60959370e-08 -4.61044110e-10] [-1.99063274e-08 1.60959370e-08 -4.61044110e-10] [-1.99063274e-08 -1.60959370e-08 -4.61044110e-10] [-1.99063274e-08 1.60959370e-08 -4.61044110e-10] [-5.00246677e-08 -1.04724193e-07 -7.38336200e-08] [-5.00246677e-08 1.04724193e-07 -7.38336200e-08] [-5.00246677e-08 -1.04724193e-07 -7.38336200e-08] [-5.00246677e-08 1.04724193e-07 -7.38336200e-08] [-1.11269025e-08 1.10960965e-07 1.38146330e-08] [-1.11269025e-08 -1.10960965e-07 1.38146330e-08] [-1.11269025e-08 1.10960965e-07 1.38146330e-08] [-1.11269025e-08 -1.10960965e-07 1.38146330e-08] [ 9.56682978e-08 9.50745279e-08 2.34223334e-07] [ 9.56682978e-08 -9.50745279e-08 2.34223334e-07] [ 9.56682978e-08 9.50745279e-08 2.34223334e-07] [ 9.56682978e-08 -9.50745279e-08 2.34223334e-07] [-5.22060747e-09 1.58092024e-08 -2.90280360e-09] [-5.22060747e-09 -1.58092024e-08 -2.90280360e-09] [-5.22060747e-09 1.58092024e-08 -2.90280360e-09] [-5.22060747e-09 -1.58092024e-08 -2.90280360e-09] [-8.20862132e-09 -1.48531033e-08 7.97758004e-09] [-8.20862132e-09 1.48531033e-08 7.97758004e-09] [-8.20862132e-09 -1.48531033e-08 7.97758004e-09] [-8.20862132e-09 1.48531033e-08 7.97758004e-09] [-6.93284463e-08 -5.48666581e-12 -1.47348198e-07] [-6.93284463e-08 5.48666581e-12 -1.47348198e-07] [-6.93284463e-08 -5.48666581e-12 -1.47348198e-07] [-6.93284463e-08 5.48666581e-12 -1.47348198e-07]] stress = [-7.98195496e-10 -1.48833537e-11 -3.06183407e-10 4.04870860e-30 -3.26521428e-10 9.00873834e-30] energy per atom = -19.282233048460608 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC72_8_4a10b_6b, while relaxed is A2B_mC72_12_eg2i4j_3j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.