element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_125_ijlm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.6257753 0.6257753 0. ] [0.68750359 0.68750359 0.5 ] [0.24806266 0. 0.5 ] [0.65337147 0.15337147 0.86804411] [0.39494387 0.27187962 0.26016419]] spacegroup = 125 cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]] ========================================= Step Time Energy fmax BFGS: 0 14:43:36 -901.190931 2.7117 BFGS: 1 14:43:37 -902.996184 1.5737 BFGS: 2 14:43:37 -903.874422 0.3752 BFGS: 3 14:43:37 -903.949535 0.2735 BFGS: 4 14:43:37 -903.966937 0.2443 BFGS: 5 14:43:37 -903.976467 0.2264 BFGS: 6 14:43:37 -903.985544 0.2136 BFGS: 7 14:43:37 -903.992189 0.2097 BFGS: 8 14:43:37 -903.998501 0.2104 BFGS: 9 14:43:37 -904.006899 0.2118 BFGS: 10 14:43:37 -904.020721 0.2088 BFGS: 11 14:43:37 -904.034547 0.1985 BFGS: 12 14:43:37 -904.048995 0.1820 BFGS: 13 14:43:37 -904.062850 0.1871 BFGS: 14 14:43:37 -904.080686 0.1841 BFGS: 15 14:43:37 -904.094111 0.1688 BFGS: 16 14:43:37 -904.109223 0.1439 BFGS: 17 14:43:37 -904.118245 0.1530 BFGS: 18 14:43:38 -904.131391 0.1542 BFGS: 19 14:43:38 -904.139449 0.1397 BFGS: 20 14:43:38 -904.147165 0.1024 BFGS: 21 14:43:38 -904.152945 0.0814 BFGS: 22 14:43:38 -904.155171 0.0754 BFGS: 23 14:43:38 -904.156507 0.0669 BFGS: 24 14:43:38 -904.156988 0.0628 BFGS: 25 14:43:38 -904.157489 0.0583 BFGS: 26 14:43:38 -904.158077 0.0549 BFGS: 27 14:43:38 -904.158498 0.0539 BFGS: 28 14:43:38 -904.158645 0.0544 BFGS: 29 14:43:38 -904.158844 0.0546 BFGS: 30 14:43:38 -904.159135 0.0540 BFGS: 31 14:43:39 -904.159732 0.0508 BFGS: 32 14:43:39 -904.160965 0.0623 BFGS: 33 14:43:39 -904.162546 0.0681 BFGS: 34 14:43:39 -904.164056 0.0589 BFGS: 35 14:43:39 -904.165451 0.0345 BFGS: 36 14:43:39 -904.163327 0.0070 BFGS: 37 14:43:39 -904.163306 0.0019 BFGS: 38 14:43:39 -904.166069 0.0003 BFGS: 39 14:43:39 -904.166048 0.0002 BFGS: 40 14:43:39 -904.166063 0.0000 BFGS: 41 14:43:39 -904.166096 0.0002 BFGS: 42 14:43:40 -904.166045 0.0015 BFGS: 43 14:43:40 -904.166039 0.0001 BFGS: 44 14:43:40 -904.166060 0.0001 BFGS: 45 14:43:40 -904.166059 0.0001 BFGS: 46 14:43:40 -904.166059 0.0001 BFGS: 47 14:43:40 -904.166082 0.0001 BFGS: 48 14:43:40 -904.166030 0.0000 BFGS: 49 14:43:40 -904.166078 0.0000 BFGS: 50 14:43:40 -904.166058 0.0000 BFGS: 51 14:43:40 -904.166062 0.0001 BFGS: 52 14:43:40 -904.166008 0.0056 BFGS: 53 14:43:40 -904.166083 0.0000 BFGS: 54 14:43:40 -904.166098 0.0002 BFGS: 55 14:43:40 -904.166047 0.0000 BFGS: 56 14:43:40 -904.166061 0.0000 BFGS: 57 14:43:40 -904.166074 0.0000 BFGS: 58 14:43:40 -904.166050 0.0000 BFGS: 59 14:43:40 -904.166070 0.0001 BFGS: 60 14:43:40 -904.166031 0.0027 BFGS: 61 14:43:40 -904.166050 0.0000 BFGS: 62 14:43:40 -904.166069 0.0000 BFGS: 63 14:43:40 -904.166074 0.0000 BFGS: 64 14:43:40 -904.166065 0.0001 BFGS: 65 14:43:40 -904.166062 0.0000 BFGS: 66 14:43:40 -904.166063 0.0000 BFGS: 67 14:43:41 -904.166063 0.0000 BFGS: 68 14:43:41 -904.166046 0.0000 BFGS: 69 14:43:41 -904.166057 0.0000 BFGS: 70 14:43:41 -904.166093 0.0002 BFGS: 71 14:43:41 -904.166081 0.0001 BFGS: 72 14:43:41 -904.166078 0.0001 BFGS: 73 14:43:41 -904.166057 0.0001 BFGS: 74 14:43:41 -904.166048 0.0001 BFGS: 75 14:43:41 -904.166056 0.0001 BFGS: 76 14:43:41 -904.166051 0.0001 BFGS: 77 14:43:41 -904.166070 0.0001 BFGS: 78 14:43:42 -904.166057 0.0000 BFGS: 79 14:43:42 -904.166047 0.0000 BFGS: 80 14:43:42 -904.166068 0.0000 BFGS: 81 14:43:42 -904.166060 0.0000 BFGS: 82 14:43:43 -904.166058 0.0000 BFGS: 83 14:43:43 -904.166068 0.0001 BFGS: 84 14:43:44 -904.166064 0.0000 BFGS: 85 14:43:44 -904.166074 0.0001 BFGS: 86 14:43:44 -904.166063 0.0000 BFGS: 87 14:43:45 -904.166073 0.0001 BFGS: 88 14:43:45 -904.166074 0.0000 BFGS: 89 14:43:45 -904.166064 0.0000 BFGS: 90 14:43:45 -904.166049 0.0000 BFGS: 91 14:43:46 -904.166067 0.0000 BFGS: 92 14:43:46 -904.166073 0.0001 BFGS: 93 14:43:46 -904.166074 0.0001 BFGS: 94 14:43:46 -904.166062 0.0000 BFGS: 95 14:43:47 -904.166074 0.0001 BFGS: 96 14:43:47 -904.166085 0.0001 BFGS: 97 14:43:47 -904.166077 0.0001 BFGS: 98 14:43:47 -904.166063 0.0001 BFGS: 99 14:43:47 -904.166066 0.0001 BFGS: 100 14:43:47 -904.166079 0.0001 BFGS: 101 14:43:48 -904.166065 0.0000 BFGS: 102 14:43:48 -904.166076 0.0001 BFGS: 103 14:43:48 -904.166063 0.0001 BFGS: 104 14:43:48 -904.166069 0.0001 BFGS: 105 14:43:49 -904.166060 0.0000 BFGS: 106 14:43:49 -904.166068 0.0000 BFGS: 107 14:43:49 -904.166051 0.0000 BFGS: 108 14:43:49 -904.166097 0.0002 BFGS: 109 14:43:49 -904.166071 0.0000 BFGS: 110 14:43:50 -904.166055 0.0000 BFGS: 111 14:43:50 -904.166060 0.0000 BFGS: 112 14:43:50 -904.166061 0.0000 BFGS: 113 14:43:50 -904.166060 0.0000 BFGS: 114 14:43:51 -904.166063 0.0000 BFGS: 115 14:43:51 -904.166074 0.0001 BFGS: 116 14:43:51 -904.166073 0.0001 BFGS: 117 14:43:51 -904.166060 0.0000 BFGS: 118 14:43:51 -904.166076 0.0001 BFGS: 119 14:43:51 -904.166054 0.0000 BFGS: 120 14:43:51 -904.166081 0.0001 BFGS: 121 14:43:52 -904.166063 0.0000 BFGS: 122 14:43:52 -904.166074 0.0001 BFGS: 123 14:43:52 -904.166067 0.0000 BFGS: 124 14:43:52 -904.166073 0.0001 BFGS: 125 14:43:52 -904.166075 0.0001 BFGS: 126 14:43:53 -904.166074 0.0001 BFGS: 127 14:43:53 -904.166077 0.0001 BFGS: 128 14:43:53 -904.166060 0.0000 BFGS: 129 14:43:53 -904.166063 0.0000 BFGS: 130 14:43:54 -904.166060 0.0000 BFGS: 131 14:43:54 -904.166043 0.0000 BFGS: 132 14:43:54 -904.166084 0.0001 BFGS: 133 14:43:54 -904.166066 0.0000 BFGS: 134 14:43:55 -904.166059 0.0000 BFGS: 135 14:43:55 -904.166066 0.0000 BFGS: 136 14:43:55 -904.166074 0.0001 BFGS: 137 14:43:55 -904.166063 0.0000 BFGS: 138 14:43:55 -904.166060 0.0000 BFGS: 139 14:43:56 -904.166063 0.0000 BFGS: 140 14:43:56 -904.166060 0.0000 BFGS: 141 14:43:57 -904.166063 0.0000 BFGS: 142 14:43:57 -904.166055 0.0000 BFGS: 143 14:43:57 -904.166063 0.0000 BFGS: 144 14:43:58 -904.166061 0.0000 BFGS: 145 14:43:58 -904.166063 0.0000 BFGS: 146 14:43:58 -904.166060 0.0000 BFGS: 147 14:43:59 -904.166063 0.0000 BFGS: 148 14:43:59 -904.166073 0.0001 BFGS: 149 14:43:59 -904.166075 0.0001 BFGS: 150 14:43:59 -904.166059 0.0000 BFGS: 151 14:44:00 -904.166063 0.0000 BFGS: 152 14:44:00 -904.166060 0.0000 BFGS: 153 14:44:00 -904.166061 0.0000 BFGS: 154 14:44:01 -904.166057 0.0000 BFGS: 155 14:44:01 -904.166061 0.0000 BFGS: 156 14:44:01 -904.166062 0.0000 BFGS: 157 14:44:02 -904.166075 0.0001 BFGS: 158 14:44:02 -904.166073 0.0001 BFGS: 159 14:44:02 -904.166061 0.0000 BFGS: 160 14:44:03 -904.166060 0.0000 BFGS: 161 14:44:03 -904.166077 0.0001 BFGS: 162 14:44:03 -904.166055 0.0000 BFGS: 163 14:44:03 -904.166062 0.0000 BFGS: 164 14:44:04 -904.166062 0.0000 BFGS: 165 14:44:04 -904.166075 0.0001 BFGS: 166 14:44:04 -904.166060 0.0000 BFGS: 167 14:44:04 -904.166075 0.0001 BFGS: 168 14:44:05 -904.166059 0.0000 BFGS: 169 14:44:05 -904.166075 0.0001 BFGS: 170 14:44:05 -904.166054 0.0000 BFGS: 171 14:44:05 -904.166063 0.0000 BFGS: 172 14:44:05 -904.166061 0.0000 BFGS: 173 14:44:06 -904.166061 0.0000 BFGS: 174 14:44:06 -904.166061 0.0000 BFGS: 175 14:44:06 -904.166061 0.0000 BFGS: 176 14:44:07 -904.166061 0.0000 BFGS: 177 14:44:07 -904.166061 0.0000 BFGS: 178 14:44:07 -904.166061 0.0000 BFGS: 179 14:44:07 -904.166075 0.0001 BFGS: 180 14:44:08 -904.166054 0.0000 BFGS: 181 14:44:08 -904.166061 0.0000 BFGS: 182 14:44:08 -904.166061 0.0000 BFGS: 183 14:44:08 -904.166077 0.0001 BFGS: 184 14:44:09 -904.166059 0.0000 BFGS: 185 14:44:09 -904.166060 0.0000 BFGS: 186 14:44:09 -904.166061 0.0000 BFGS: 187 14:44:10 -904.166061 0.0000 BFGS: 188 14:44:10 -904.166075 0.0001 BFGS: 189 14:44:11 -904.166068 0.0001 BFGS: 190 14:44:11 -904.166069 0.0001 BFGS: 191 14:44:12 -904.166075 0.0000 BFGS: 192 14:44:12 -904.166073 0.0000 BFGS: 193 14:44:13 -904.166073 0.0001 BFGS: 194 14:44:13 -904.166075 0.0001 BFGS: 195 14:44:13 -904.166061 0.0000 BFGS: 196 14:44:14 -904.166051 0.0000 BFGS: 197 14:44:14 -904.166070 0.0000 BFGS: 198 14:44:15 -904.166050 0.0000 BFGS: 199 14:44:15 -904.166046 0.0000 BFGS: 200 14:44:15 -904.166061 0.0001 BFGS: 201 14:44:16 -904.166060 0.0001 BFGS: 202 14:44:16 -904.166055 0.0000 BFGS: 203 14:44:16 -904.166050 0.0000 BFGS: 204 14:44:17 -904.166053 0.0000 BFGS: 205 14:44:17 -904.166053 0.0000 BFGS: 206 14:44:17 -904.166083 0.0000 BFGS: 207 14:44:18 -904.166078 0.0001 BFGS: 208 14:44:18 -904.166048 0.0000 BFGS: 209 14:44:18 -904.166058 0.0000 BFGS: 210 14:44:19 -904.166062 0.0000 BFGS: 211 14:44:19 -904.166079 0.0001 BFGS: 212 14:44:20 -904.166055 0.0001 BFGS: 213 14:44:20 -904.166085 0.0000 BFGS: 214 14:44:20 -904.166077 0.0001 BFGS: 215 14:44:21 -904.166050 0.0000 BFGS: 216 14:44:22 -904.166067 0.0001 BFGS: 217 14:44:22 -904.166068 0.0001 BFGS: 218 14:44:22 -904.166053 0.0000 BFGS: 219 14:44:22 -904.166055 0.0000 BFGS: 220 14:44:23 -904.166056 0.0000 BFGS: 221 14:44:23 -904.166055 0.0001 BFGS: 222 14:44:24 -904.166053 0.0000 BFGS: 223 14:44:24 -904.166054 0.0000 BFGS: 224 14:44:24 -904.166056 0.0000 BFGS: 225 14:44:24 -904.166055 0.0000 BFGS: 226 14:44:25 -904.166055 0.0000 BFGS: 227 14:44:26 -904.166070 0.0001 BFGS: 228 14:44:27 -904.166073 0.0001 BFGS: 229 14:44:27 -904.166047 0.0000 BFGS: 230 14:44:27 -904.166080 0.0000 BFGS: 231 14:44:27 -904.166062 0.0000 BFGS: 232 14:44:28 -904.166057 0.0000 BFGS: 233 14:44:28 -904.166056 0.0000 BFGS: 234 14:44:28 -904.166061 0.0000 BFGS: 235 14:44:28 -904.166096 0.0002 BFGS: 236 14:44:29 -904.166060 0.0000 BFGS: 237 14:44:29 -904.166055 0.0000 BFGS: 238 14:44:29 -904.166056 0.0000 BFGS: 239 14:44:30 -904.166069 0.0001 BFGS: 240 14:44:30 -904.166060 0.0000 BFGS: 241 14:44:30 -904.166060 0.0000 BFGS: 242 14:44:31 -904.166054 0.0000 BFGS: 243 14:44:31 -904.166051 0.0000 BFGS: 244 14:44:31 -904.166054 0.0000 BFGS: 245 14:44:32 -904.166057 0.0000 BFGS: 246 14:44:32 -904.166069 0.0000 BFGS: 247 14:44:32 -904.166056 0.0000 BFGS: 248 14:44:32 -904.166058 0.0000 BFGS: 249 14:44:33 -904.166058 0.0000 BFGS: 250 14:44:33 -904.166069 0.0000 BFGS: 251 14:44:33 -904.166066 0.0000 BFGS: 252 14:44:34 -904.166085 0.0001 BFGS: 253 14:44:34 -904.166043 0.0000 BFGS: 254 14:44:35 -904.166073 0.0000 BFGS: 255 14:44:35 -904.166061 0.0000 BFGS: 256 14:44:35 -904.166060 0.0000 BFGS: 257 14:44:36 -904.166096 0.0002 BFGS: 258 14:44:36 -904.166080 0.0007 BFGS: 259 14:44:36 -904.166059 0.0009 BFGS: 260 14:44:37 -904.166032 0.0030 BFGS: 261 14:44:37 -904.166057 0.0001 BFGS: 262 14:44:38 -904.166063 0.0001 BFGS: 263 14:44:38 -904.166062 0.0001 BFGS: 264 14:44:39 -904.166073 0.0000 BFGS: 265 14:44:40 -904.166062 0.0000 BFGS: 266 14:44:41 -904.166071 0.0001 BFGS: 267 14:44:42 -904.166041 0.0000 BFGS: 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0.0001 BFGS: 9803 15:59:08 -904.166068 0.0001 BFGS: 9804 15:59:09 -904.166071 0.0001 BFGS: 9805 15:59:10 -904.166052 0.0000 BFGS: 9806 15:59:10 -904.166060 0.0000 BFGS: 9807 15:59:11 -904.166055 0.0000 BFGS: 9808 15:59:12 -904.166060 0.0000 BFGS: 9809 15:59:12 -904.166068 0.0001 BFGS: 9810 15:59:12 -904.166060 0.0000 BFGS: 9811 15:59:13 -904.166055 0.0000 BFGS: 9812 15:59:14 -904.166041 0.0000 BFGS: 9813 15:59:15 -904.166073 0.0001 BFGS: 9814 15:59:16 -904.166055 0.0000 BFGS: 9815 15:59:16 -904.166068 0.0001 BFGS: 9816 15:59:17 -904.166055 0.0000 BFGS: 9817 15:59:17 -904.166067 0.0001 BFGS: 9818 15:59:18 -904.166055 0.0000 BFGS: 9819 15:59:18 -904.166050 0.0000 BFGS: 9820 15:59:19 -904.166059 0.0000 BFGS: 9821 15:59:19 -904.166073 0.0001 BFGS: 9822 15:59:19 -904.166052 0.0000 BFGS: 9823 15:59:19 -904.166073 0.0001 BFGS: 9824 15:59:20 -904.166065 0.0001 BFGS: 9825 15:59:20 -904.166057 0.0000 BFGS: 9826 15:59:20 -904.166041 0.0000 BFGS: 9827 15:59:21 -904.166073 0.0001 BFGS: 9828 15:59:21 -904.166055 0.0000 BFGS: 9829 15:59:21 -904.166069 0.0001 BFGS: 9830 15:59:21 -904.166050 0.0000 BFGS: 9831 15:59:22 -904.166055 0.0000 BFGS: 9832 15:59:22 -904.166050 0.0000 BFGS: 9833 15:59:22 -904.166070 0.0001 BFGS: 9834 15:59:22 -904.166057 0.0000 BFGS: 9835 15:59:22 -904.166068 0.0001 BFGS: 9836 15:59:22 -904.166057 0.0000 BFGS: 9837 15:59:22 -904.166060 0.0000 BFGS: 9838 15:59:22 -904.166054 0.0000 BFGS: 9839 15:59:23 -904.166059 0.0000 BFGS: 9840 15:59:23 -904.166054 0.0000 BFGS: 9841 15:59:23 -904.166060 0.0000 BFGS: 9842 15:59:23 -904.166068 0.0001 BFGS: 9843 15:59:24 -904.166073 0.0001 BFGS: 9844 15:59:24 -904.166057 0.0000 BFGS: 9845 15:59:25 -904.166055 0.0000 BFGS: 9846 15:59:25 -904.166073 0.0001 BFGS: 9847 15:59:25 -904.166066 0.0001 BFGS: 9848 15:59:25 -904.166057 0.0000 BFGS: 9849 15:59:25 -904.166055 0.0000 BFGS: 9850 15:59:25 -904.166073 0.0001 BFGS: 9851 15:59:25 -904.166052 0.0000 BFGS: 9852 15:59:26 -904.166060 0.0000 BFGS: 9853 15:59:26 -904.166055 0.0000 BFGS: 9854 15:59:26 -904.166060 0.0000 BFGS: 9855 15:59:26 -904.166068 0.0001 BFGS: 9856 15:59:26 -904.166060 0.0000 BFGS: 9857 15:59:28 -904.166055 0.0000 BFGS: 9858 15:59:28 -904.166041 0.0000 BFGS: 9859 15:59:28 -904.166073 0.0001 BFGS: 9860 15:59:28 -904.166055 0.0000 BFGS: 9861 15:59:28 -904.166068 0.0001 BFGS: 9862 15:59:29 -904.166068 0.0001 BFGS: 9863 15:59:29 -904.166067 0.0001 BFGS: 9864 15:59:29 -904.166069 0.0001 BFGS: 9865 15:59:29 -904.166050 0.0000 BFGS: 9866 15:59:29 -904.166057 0.0000 BFGS: 9867 15:59:29 -904.166057 0.0000 BFGS: 9868 15:59:30 -904.166054 0.0000 BFGS: 9869 15:59:30 -904.166041 0.0000 BFGS: 9870 15:59:30 -904.166059 0.0000 BFGS: 9871 15:59:30 -904.166055 0.0000 BFGS: 9872 15:59:30 -904.166055 0.0000 BFGS: 9873 15:59:30 -904.166050 0.0000 BFGS: 9874 15:59:31 -904.166055 0.0000 BFGS: 9875 15:59:31 -904.166036 0.0000 BFGS: 9876 15:59:31 -904.166071 0.0001 BFGS: 9877 15:59:31 -904.166054 0.0000 BFGS: 9878 15:59:31 -904.166068 0.0001 BFGS: 9879 15:59:31 -904.166055 0.0000 BFGS: 9880 15:59:31 -904.166055 0.0000 BFGS: 9881 15:59:32 -904.166050 0.0000 BFGS: 9882 15:59:32 -904.166055 0.0000 BFGS: 9883 15:59:32 -904.166059 0.0000 BFGS: 9884 15:59:32 -904.166054 0.0000 BFGS: 9885 15:59:32 -904.166059 0.0000 BFGS: 9886 15:59:32 -904.166059 0.0000 BFGS: 9887 15:59:32 -904.166054 0.0000 BFGS: 9888 15:59:32 -904.166073 0.0001 BFGS: 9889 15:59:32 -904.166054 0.0000 BFGS: 9890 15:59:32 -904.166059 0.0000 BFGS: 9891 15:59:33 -904.166054 0.0000 BFGS: 9892 15:59:33 -904.166073 0.0001 BFGS: 9893 15:59:33 -904.166073 0.0001 BFGS: 9894 15:59:33 -904.166052 0.0000 BFGS: 9895 15:59:33 -904.166060 0.0000 BFGS: 9896 15:59:33 -904.166055 0.0000 BFGS: 9897 15:59:34 -904.166060 0.0000 BFGS: 9898 15:59:34 -904.166054 0.0000 BFGS: 9899 15:59:34 -904.166060 0.0000 BFGS: 9900 15:59:34 -904.166054 0.0000 BFGS: 9901 15:59:35 -904.166042 0.0000 BFGS: 9902 15:59:35 -904.166059 0.0000 BFGS: 9903 15:59:36 -904.166055 0.0000 BFGS: 9904 15:59:36 -904.166069 0.0001 BFGS: 9905 15:59:36 -904.166063 0.0001 BFGS: 9906 15:59:37 -904.166069 0.0001 BFGS: 9907 15:59:37 -904.166069 0.0001 BFGS: 9908 15:59:38 -904.166050 0.0000 BFGS: 9909 15:59:39 -904.166070 0.0001 BFGS: 9910 15:59:39 -904.166057 0.0000 BFGS: 9911 15:59:39 -904.166052 0.0000 BFGS: 9912 15:59:40 -904.166059 0.0000 BFGS: 9913 15:59:40 -904.166068 0.0001 BFGS: 9914 15:59:40 -904.166057 0.0000 BFGS: 9915 15:59:41 -904.166060 0.0000 BFGS: 9916 15:59:41 -904.166091 0.0002 BFGS: 9917 15:59:41 -904.166060 0.0000 BFGS: 9918 15:59:41 -904.166054 0.0000 BFGS: 9919 15:59:42 -904.166041 0.0000 BFGS: 9920 15:59:42 -904.166059 0.0000 BFGS: 9921 15:59:43 -904.166055 0.0000 BFGS: 9922 15:59:43 -904.166055 0.0000 BFGS: 9923 15:59:44 -904.166050 0.0000 BFGS: 9924 15:59:44 -904.166055 0.0000 BFGS: 9925 15:59:44 -904.166058 0.0000 BFGS: 9926 15:59:44 -904.166054 0.0000 BFGS: 9927 15:59:45 -904.166059 0.0000 BFGS: 9928 15:59:45 -904.166068 0.0001 BFGS: 9929 15:59:45 -904.166073 0.0001 BFGS: 9930 15:59:45 -904.166070 0.0001 BFGS: 9931 15:59:45 -904.166064 0.0001 BFGS: 9932 15:59:46 -904.166057 0.0000 BFGS: 9933 15:59:46 -904.166054 0.0000 BFGS: 9934 15:59:47 -904.166060 0.0000 BFGS: 9935 15:59:47 -904.166054 0.0000 BFGS: 9936 15:59:47 -904.166060 0.0000 BFGS: 9937 15:59:48 -904.166060 0.0000 BFGS: 9938 15:59:48 -904.166054 0.0000 BFGS: 9939 15:59:48 -904.166060 0.0000 BFGS: 9940 15:59:48 -904.166068 0.0001 BFGS: 9941 15:59:48 -904.166060 0.0000 BFGS: 9942 15:59:49 -904.166054 0.0000 BFGS: 9943 15:59:49 -904.166060 0.0000 BFGS: 9944 15:59:49 -904.166055 0.0000 BFGS: 9945 15:59:49 -904.166060 0.0000 BFGS: 9946 15:59:51 -904.166055 0.0000 BFGS: 9947 15:59:51 -904.166060 0.0000 BFGS: 9948 15:59:51 -904.166055 0.0000 BFGS: 9949 15:59:51 -904.166060 0.0000 BFGS: 9950 15:59:51 -904.166055 0.0000 BFGS: 9951 15:59:52 -904.166060 0.0000 BFGS: 9952 15:59:52 -904.166055 0.0000 BFGS: 9953 15:59:52 -904.166060 0.0000 BFGS: 9954 15:59:52 -904.166068 0.0001 BFGS: 9955 15:59:53 -904.166073 0.0001 BFGS: 9956 15:59:53 -904.166052 0.0000 BFGS: 9957 15:59:53 -904.166060 0.0000 BFGS: 9958 15:59:53 -904.166055 0.0000 BFGS: 9959 15:59:54 -904.166073 0.0001 BFGS: 9960 15:59:54 -904.166073 0.0001 BFGS: 9961 15:59:54 -904.166065 0.0001 BFGS: 9962 15:59:54 -904.166057 0.0000 BFGS: 9963 15:59:55 -904.166055 0.0000 BFGS: 9964 15:59:55 -904.166074 0.0001 BFGS: 9965 15:59:55 -904.166052 0.0000 BFGS: 9966 15:59:55 -904.166074 0.0001 BFGS: 9967 15:59:55 -904.166066 0.0001 BFGS: 9968 15:59:55 -904.166057 0.0000 BFGS: 9969 15:59:55 -904.166068 0.0001 BFGS: 9970 15:59:56 -904.166071 0.0001 BFGS: 9971 15:59:56 -904.166057 0.0000 BFGS: 9972 15:59:56 -904.166036 0.0000 BFGS: 9973 15:59:56 -904.166059 0.0000 BFGS: 9974 15:59:56 -904.166055 0.0000 BFGS: 9975 15:59:56 -904.166059 0.0000 BFGS: 9976 15:59:57 -904.166092 0.0002 BFGS: 9977 15:59:57 -904.166031 0.0000 BFGS: 9978 15:59:57 -904.166058 0.0000 BFGS: 9979 15:59:57 -904.166091 0.0002 BFGS: 9980 15:59:58 -904.166055 0.0000 BFGS: 9981 15:59:58 -904.166063 0.0001 BFGS: 9982 15:59:58 -904.166055 0.0000 BFGS: 9983 15:59:59 -904.166068 0.0001 BFGS: 9984 15:59:59 -904.166050 0.0000 BFGS: 9985 15:59:59 -904.166071 0.0001 BFGS: 9986 15:59:59 -904.166039 0.0000 BFGS: 9987 15:59:59 -904.166071 0.0001 BFGS: 9988 16:00:00 -904.166054 0.0000 BFGS: 9989 16:00:00 -904.166055 0.0000 BFGS: 9990 16:00:00 -904.166063 0.0001 BFGS: 9991 16:00:01 -904.166069 0.0001 BFGS: 9992 16:00:01 -904.166036 0.0000 BFGS: 9993 16:00:01 -904.166071 0.0001 BFGS: 9994 16:00:01 -904.166055 0.0000 BFGS: 9995 16:00:01 -904.166054 0.0000 BFGS: 9996 16:00:02 -904.166049 0.0000 BFGS: 9997 16:00:02 -904.166055 0.0000 BFGS: 9998 16:00:02 -904.166055 0.0000 BFGS: 9999 16:00:03 -904.166055 0.0000 BFGS: 10000 16:00:03 -904.166052 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.0532718486607313e-05 eV/Angstrom Maximum stress component: 1.4350647156106242e-06 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 = [[6.29819355e-01 6.29819355e-01 0.00000000e+00] [3.70180645e-01 3.70180645e-01 0.00000000e+00] [3.70180645e-01 6.29819355e-01 0.00000000e+00] [6.29819355e-01 3.70180645e-01 0.00000000e+00] [8.70180645e-01 8.70180645e-01 8.35345764e-34] [1.29819355e-01 1.29819355e-01 0.00000000e+00] [1.29819355e-01 8.70180645e-01 9.23276897e-34] [8.70180645e-01 1.29819355e-01 5.77048061e-35] [6.81089737e-01 6.81089737e-01 5.00000000e-01] [3.18910263e-01 3.18910263e-01 5.00000000e-01] [3.18910263e-01 6.81089737e-01 5.00000000e-01] [6.81089737e-01 3.18910263e-01 5.00000000e-01] [8.18910263e-01 8.18910263e-01 5.00000000e-01] [1.81089737e-01 1.81089737e-01 5.00000000e-01] [1.81089737e-01 8.18910263e-01 5.00000000e-01] [8.18910263e-01 1.81089737e-01 5.00000000e-01] [2.49296297e-01 0.00000000e+00 5.00000000e-01] [7.50703703e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.49296297e-01 5.00000000e-01] [0.00000000e+00 7.50703703e-01 5.00000000e-01] [2.50703703e-01 5.00000000e-01 5.00000000e-01] [7.49296297e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.50703703e-01 5.00000000e-01] [5.00000000e-01 7.49296297e-01 5.00000000e-01] [6.56125353e-01 1.56125353e-01 8.64737004e-01] [3.43874647e-01 8.43874647e-01 8.64737004e-01] [8.43874647e-01 6.56125353e-01 8.64737004e-01] [1.56125353e-01 3.43874647e-01 8.64737004e-01] [3.43874647e-01 1.56125353e-01 1.35262996e-01] [6.56125353e-01 8.43874647e-01 1.35262996e-01] [1.56125353e-01 6.56125353e-01 1.35262996e-01] [8.43874647e-01 3.43874647e-01 1.35262996e-01] [3.97355072e-01 2.70922390e-01 2.58292223e-01] [6.02644928e-01 7.29077610e-01 2.58292223e-01] [7.29077610e-01 3.97355072e-01 2.58292223e-01] [2.70922390e-01 6.02644928e-01 2.58292223e-01] [6.02644928e-01 2.70922390e-01 7.41707777e-01] [3.97355072e-01 7.29077610e-01 7.41707777e-01] [2.70922390e-01 3.97355072e-01 7.41707777e-01] [7.29077610e-01 6.02644928e-01 7.41707777e-01] [1.02644928e-01 2.29077610e-01 7.41707777e-01] [8.97355072e-01 7.70922390e-01 7.41707777e-01] [7.70922390e-01 1.02644928e-01 7.41707777e-01] [2.29077610e-01 8.97355072e-01 7.41707777e-01] [8.97355072e-01 2.29077610e-01 2.58292223e-01] [1.02644928e-01 7.70922390e-01 2.58292223e-01] [2.29077610e-01 1.02644928e-01 2.58292223e-01] [7.70922390e-01 8.97355072e-01 2.58292223e-01]] cellpar = Cell([[12.168924655074415, 7.3756829970740334e-37, -2.4776867986902142e-39], [2.9954240162880558e-36, 12.168924655074413, 6.587070959620981e-19], [-4.917997677792032e-37, 2.3634034976868254e-19, 4.3805416291443136]]) forces = [[ 9.08101842e-06 9.08101842e-06 4.91568285e-25] [-9.08101842e-06 -9.08101842e-06 -4.91557918e-25] [-9.08101842e-06 9.08101842e-06 4.91564830e-25] [ 9.08101842e-06 -9.08101842e-06 -4.91557918e-25] [-9.08101842e-06 -9.08101842e-06 -4.91571093e-25] [ 9.08101842e-06 9.08101842e-06 4.91551007e-25] [ 9.08101842e-06 -9.08101842e-06 -4.91551439e-25] [-9.08101842e-06 9.08101842e-06 4.91551007e-25] [-3.90269082e-06 -3.90269082e-06 -2.11198392e-25] [ 3.90269082e-06 3.90269082e-06 2.10949586e-25] [ 3.90269082e-06 -3.90269082e-06 -2.11308972e-25] [-3.90269082e-06 3.90269082e-06 2.11447198e-25] [ 3.90269082e-06 3.90269082e-06 2.11253682e-25] [-3.90269082e-06 -3.90269082e-06 -2.11087811e-25] [-3.90269082e-06 3.90269082e-06 2.11253682e-25] [ 3.90269082e-06 -3.90269082e-06 -2.11143101e-25] [ 1.38126261e-06 -3.83983557e-29 1.17491693e-28] [-1.38126261e-06 3.83983557e-29 -5.52902086e-29] [-3.83983557e-29 1.38126261e-06 7.47681089e-26] [-3.83983557e-29 -1.38126261e-06 -7.48372217e-26] [-1.38126261e-06 7.67967114e-29 -5.52902086e-29] [ 1.38126261e-06 9.59958892e-30 2.07338282e-29] [ 3.83983557e-29 -1.38126261e-06 -7.47404638e-26] [ 5.75975335e-29 1.38126261e-06 7.47957540e-26] [ 2.89165626e-06 2.89165626e-06 -3.46224024e-06] [-2.89165626e-06 -2.89165626e-06 -3.46224024e-06] [-2.89165626e-06 2.89165626e-06 -3.46224024e-06] [ 2.89165626e-06 -2.89165626e-06 -3.46224024e-06] [-2.89165626e-06 2.89165626e-06 3.46224024e-06] [ 2.89165626e-06 -2.89165626e-06 3.46224024e-06] [ 2.89165626e-06 2.89165626e-06 3.46224024e-06] [-2.89165626e-06 -2.89165626e-06 3.46224024e-06] [ 2.05327185e-05 6.37251105e-07 3.36468012e-06] [-2.05327185e-05 -6.37251105e-07 3.36468012e-06] [-6.37251105e-07 2.05327185e-05 3.36468012e-06] [ 6.37251105e-07 -2.05327185e-05 3.36468012e-06] [-2.05327185e-05 6.37251105e-07 -3.36468012e-06] [ 2.05327185e-05 -6.37251105e-07 -3.36468012e-06] [ 6.37251105e-07 2.05327185e-05 -3.36468012e-06] [-6.37251105e-07 -2.05327185e-05 -3.36468012e-06] [-2.05327185e-05 -6.37251105e-07 -3.36468012e-06] [ 2.05327185e-05 6.37251105e-07 -3.36468012e-06] [ 6.37251105e-07 -2.05327185e-05 -3.36468012e-06] [-6.37251105e-07 2.05327185e-05 -3.36468012e-06] [ 2.05327185e-05 -6.37251105e-07 3.36468012e-06] [-2.05327185e-05 6.37251105e-07 3.36468012e-06] [-6.37251105e-07 -2.05327185e-05 3.36468012e-06] [ 6.37251105e-07 2.05327185e-05 3.36468012e-06]] stress = [ 1.43506472e-06 1.43506472e-06 -1.26251969e-06 2.74787422e-23 -2.95971856e-32 4.10743461e-49] energy per atom = -18.83679275257273 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0