element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP9_154_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.9702', '1.1014647', '0.4688798', '0.85495687', '0.58553966', '0.11812695'] Parameter values for parameter set 1: ['5.0682', '1.0946293', '0.48489843', '0.41536476', '0.23922009', '0.80786585'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.58553966 0.73058279 0.78479362] [0.5311202 0. 0.66666667]] spacegroup = 154 cell = [[4.9702, 0, 0], [-2.4851, 4.3043194618894, 0], [0, 0, 5.4745]] ========================================= Step Time Energy fmax BFGS: 0 14:36:33 -174.640593 1.525115 BFGS: 1 14:36:33 -174.851160 1.002271 BFGS: 2 14:36:33 -175.025655 0.109770 BFGS: 3 14:36:33 -175.027064 0.088301 BFGS: 4 14:36:33 -175.029261 0.067641 BFGS: 5 14:36:33 -175.030145 0.037343 BFGS: 6 14:36:33 -175.030385 0.025987 BFGS: 7 14:36:33 -175.030457 0.019240 BFGS: 8 14:36:33 -175.030517 0.010606 BFGS: 9 14:36:33 -175.030564 0.006177 BFGS: 10 14:36:33 -175.030578 0.005981 BFGS: 11 14:36:33 -175.030587 0.006842 BFGS: 12 14:36:33 -175.030572 0.007610 BFGS: 13 14:36:33 -175.030585 0.008236 BFGS: 14 14:36:33 -175.030612 0.007780 BFGS: 15 14:36:33 -175.030604 0.006494 BFGS: 16 14:36:33 -175.030598 0.003328 BFGS: 17 14:36:33 -175.030585 0.001034 BFGS: 18 14:36:33 -175.030599 0.000678 BFGS: 19 14:36:33 -175.030599 0.000614 BFGS: 20 14:36:33 -175.030607 0.000499 BFGS: 21 14:36:33 -175.030594 0.000596 BFGS: 22 14:36:33 -175.030596 0.000703 BFGS: 23 14:36:33 -175.030601 0.000603 BFGS: 24 14:36:33 -175.030596 0.000283 BFGS: 25 14:36:33 -175.030598 0.000053 BFGS: 26 14:36:33 -175.030593 0.000005 BFGS: 27 14:36:33 -175.030595 0.000000 BFGS: 28 14:36:33 -175.030599 0.000001 BFGS: 29 14:36:33 -175.030600 0.000001 BFGS: 30 14:36:33 -175.030598 0.000001 BFGS: 31 14:36:33 -175.030598 0.000001 BFGS: 32 14:36:33 -175.030597 0.000001 BFGS: 33 14:36:33 -175.030596 0.000001 BFGS: 34 14:36:33 -175.030600 0.000000 BFGS: 35 14:36:33 -175.030593 0.000001 BFGS: 36 14:36:33 -175.030595 0.000001 BFGS: 37 14:36:33 -175.030601 0.000001 BFGS: 38 14:36:33 -175.030599 0.000007 BFGS: 39 14:36:33 -175.030585 0.000012 BFGS: 40 14:36:33 -175.030589 0.000004 BFGS: 41 14:36:33 -175.030599 0.000020 BFGS: 42 14:36:33 -175.030599 0.000008 BFGS: 43 14:36:33 -175.030596 0.000002 BFGS: 44 14:36:33 -175.030589 0.000010 BFGS: 45 14:36:33 -175.030591 0.000002 BFGS: 46 14:36:33 -175.030603 0.000001 BFGS: 47 14:36:33 -175.030592 0.000001 BFGS: 48 14:36:33 -175.030585 0.000008 BFGS: 49 14:36:33 -175.030591 0.000003 BFGS: 50 14:36:33 -175.030595 0.000001 BFGS: 51 14:36:33 -175.030593 0.000000 BFGS: 52 14:36:33 -175.030593 0.000000 BFGS: 53 14:36:33 -175.030592 0.000000 BFGS: 54 14:36:33 -175.030593 0.000000 BFGS: 55 14:36:33 -175.030593 0.000000 BFGS: 56 14:36:33 -175.030594 0.000000 BFGS: 57 14:36:33 -175.030594 0.000000 BFGS: 58 14:36:33 -175.030584 0.000008 BFGS: 59 14:36:33 -175.030598 0.000008 BFGS: 60 14:36:33 -175.030596 0.000014 BFGS: 61 14:36:33 -175.030597 0.000003 BFGS: 62 14:36:33 -175.030598 0.000002 BFGS: 63 14:36:33 -175.030592 0.000001 BFGS: 64 14:36:33 -175.030592 0.000001 BFGS: 65 14:36:33 -175.030592 0.000000 BFGS: 66 14:36:33 -175.030593 0.000000 BFGS: 67 14:36:33 -175.030593 0.000000 BFGS: 68 14:36:33 -175.030593 0.000000 BFGS: 69 14:36:33 -175.030586 0.000008 BFGS: 70 14:36:33 -175.030601 0.000005 BFGS: 71 14:36:33 -175.030592 0.000002 BFGS: 72 14:36:33 -175.030596 0.000001 BFGS: 73 14:36:33 -175.030593 0.000000 BFGS: 74 14:36:33 -175.030594 0.000000 BFGS: 75 14:36:33 -175.030593 0.000000 BFGS: 76 14:36:33 -175.030593 0.000000 BFGS: 77 14:36:33 -175.030600 0.000001 BFGS: 78 14:36:33 -175.030598 0.000000 BFGS: 79 14:36:33 -175.030600 0.000000 BFGS: 80 14:36:33 -175.030599 0.000000 BFGS: 81 14:36:33 -175.030589 0.000008 BFGS: 82 14:36:33 -175.030591 0.000005 BFGS: 83 14:36:33 -175.030596 0.000003 BFGS: 84 14:36:33 -175.030596 0.000002 BFGS: 85 14:36:33 -175.030593 0.000001 BFGS: 86 14:36:33 -175.030605 0.000006 BFGS: 87 14:36:33 -175.030591 0.000005 BFGS: 88 14:36:33 -175.030593 0.000003 BFGS: 89 14:36:33 -175.030593 0.000001 BFGS: 90 14:36:33 -175.030592 0.000000 BFGS: 91 14:36:33 -175.030593 0.000000 BFGS: 92 14:36:33 -175.030592 0.000000 BFGS: 93 14:36:33 -175.030592 0.000000 BFGS: 94 14:36:33 -175.030593 0.000000 BFGS: 95 14:36:33 -175.030598 0.000007 BFGS: 96 14:36:33 -175.030597 0.000006 BFGS: 97 14:36:33 -175.030595 0.000003 BFGS: 98 14:36:33 -175.030593 0.000001 BFGS: 99 14:36:33 -175.030593 0.000000 BFGS: 100 14:36:33 -175.030593 0.000000 BFGS: 101 14:36:33 -175.030592 0.000000 BFGS: 102 14:36:33 -175.030599 0.000001 BFGS: 103 14:36:33 -175.030599 0.000000 BFGS: 104 14:36:33 -175.030599 0.000000 BFGS: 105 14:36:33 -175.030597 0.000000 BFGS: 106 14:36:33 -175.030598 0.000000 BFGS: 107 14:36:33 -175.030598 0.000000 BFGS: 108 14:36:33 -175.030598 0.000000 BFGS: 109 14:36:33 -175.030599 0.000000 BFGS: 110 14:36:33 -175.030589 0.000008 BFGS: 111 14:36:33 -175.030596 0.000006 BFGS: 112 14:36:33 -175.030594 0.000003 BFGS: 113 14:36:33 -175.030594 0.000002 BFGS: 114 14:36:33 -175.030593 0.000000 BFGS: 115 14:36:33 -175.030585 0.000008 BFGS: 116 14:36:33 -175.030590 0.000007 BFGS: 117 14:36:33 -175.030586 0.000027 BFGS: 118 14:36:33 -175.030597 0.000008 BFGS: 119 14:36:33 -175.030589 0.000009 BFGS: 120 14:36:33 -175.030585 0.000004 BFGS: 121 14:36:33 -175.030598 0.000005 BFGS: 122 14:36:33 -175.030594 0.000005 BFGS: 123 14:36:33 -175.030595 0.000004 BFGS: 124 14:36:33 -175.030597 0.000004 BFGS: 125 14:36:33 -175.030596 0.000006 BFGS: 126 14:36:33 -175.030591 0.000004 BFGS: 127 14:36:33 -175.030591 0.000004 BFGS: 128 14:36:33 -175.030590 0.000007 BFGS: 129 14:36:33 -175.030591 0.000004 BFGS: 130 14:36:33 -175.030591 0.000003 BFGS: 131 14:36:33 -175.030596 0.000003 BFGS: 132 14:36:33 -175.030596 0.000001 BFGS: 133 14:36:33 -175.030594 0.000001 BFGS: 134 14:36:33 -175.030595 0.000001 BFGS: 135 14:36:33 -175.030594 0.000001 BFGS: 136 14:36:33 -175.030593 0.000001 BFGS: 137 14:36:33 -175.030593 0.000001 BFGS: 138 14:36:33 -175.030588 0.000010 BFGS: 139 14:36:33 -175.030598 0.000001 BFGS: 140 14:36:33 -175.030596 0.000001 BFGS: 141 14:36:33 -175.030602 0.000006 BFGS: 142 14:36:34 -175.030596 0.000001 BFGS: 143 14:36:34 -175.030588 0.000008 BFGS: 144 14:36:34 -175.030587 0.000007 BFGS: 145 14:36:34 -175.030604 0.000008 BFGS: 146 14:36:34 -175.030598 0.000007 BFGS: 147 14:36:34 -175.030592 0.000003 BFGS: 148 14:36:34 -175.030598 0.000001 BFGS: 149 14:36:34 -175.030597 0.000001 BFGS: 150 14:36:34 -175.030601 0.000006 BFGS: 151 14:36:34 -175.030597 0.000001 BFGS: 152 14:36:34 -175.030588 0.000008 BFGS: 153 14:36:34 -175.030601 0.000005 BFGS: 154 14:36:34 -175.030595 0.000003 BFGS: 155 14:36:34 -175.030598 0.000007 BFGS: 156 14:36:34 -175.030597 0.000002 BFGS: 157 14:36:34 -175.030597 0.000001 BFGS: 158 14:36:34 -175.030597 0.000001 BFGS: 159 14:36:34 -175.030601 0.000006 BFGS: 160 14:36:34 -175.030596 0.000001 BFGS: 161 14:36:34 -175.030602 0.000006 BFGS: 162 14:36:34 -175.030597 0.000001 BFGS: 163 14:36:34 -175.030594 0.000001 BFGS: 164 14:36:34 -175.030597 0.000001 BFGS: 165 14:36:34 -175.030596 0.000001 BFGS: 166 14:36:34 -175.030597 0.000001 BFGS: 167 14:36:34 -175.030596 0.000001 BFGS: 168 14:36:34 -175.030601 0.000006 BFGS: 169 14:36:34 -175.030596 0.000001 BFGS: 170 14:36:34 -175.030597 0.000001 BFGS: 171 14:36:34 -175.030597 0.000001 BFGS: 172 14:36:34 -175.030597 0.000001 BFGS: 173 14:36:34 -175.030597 0.000001 BFGS: 174 14:36:34 -175.030597 0.000001 BFGS: 175 14:36:34 -175.030596 0.000001 BFGS: 176 14:36:34 -175.030597 0.000001 BFGS: 177 14:36:34 -175.030596 0.000001 BFGS: 178 14:36:34 -175.030588 0.000008 BFGS: 179 14:36:34 -175.030595 0.000006 BFGS: 180 14:36:34 -175.030596 0.000003 BFGS: 181 14:36:34 -175.030595 0.000002 BFGS: 182 14:36:34 -175.030594 0.000001 BFGS: 183 14:36:34 -175.030587 0.000008 BFGS: 184 14:36:34 -175.030597 0.000008 BFGS: 185 14:36:34 -175.030592 0.000004 BFGS: 186 14:36:34 -175.030600 0.000001 BFGS: 187 14:36:34 -175.030596 0.000001 BFGS: 188 14:36:34 -175.030595 0.000001 BFGS: 189 14:36:34 -175.030600 0.000001 BFGS: 190 14:36:34 -175.030595 0.000001 BFGS: 191 14:36:34 -175.030599 0.000001 BFGS: 192 14:36:34 -175.030596 0.000001 BFGS: 193 14:36:34 -175.030599 0.000001 BFGS: 194 14:36:34 -175.030597 0.000001 BFGS: 195 14:36:34 -175.030596 0.000001 BFGS: 196 14:36:34 -175.030595 0.000001 BFGS: 197 14:36:34 -175.030599 0.000001 BFGS: 198 14:36:34 -175.030588 0.000008 BFGS: 199 14:36:34 -175.030596 0.000007 BFGS: 200 14:36:34 -175.030592 0.000004 BFGS: 201 14:36:34 -175.030600 0.000001 BFGS: 202 14:36:34 -175.030600 0.000001 BFGS: 203 14:36:34 -175.030601 0.000006 BFGS: 204 14:36:34 -175.030607 0.000007 BFGS: 205 14:36:34 -175.030601 0.000001 BFGS: 206 14:36:34 -175.030596 0.000001 BFGS: 207 14:36:34 -175.030600 0.000001 BFGS: 208 14:36:34 -175.030595 0.000001 BFGS: 209 14:36:34 -175.030600 0.000001 BFGS: 210 14:36:34 -175.030595 0.000001 BFGS: 211 14:36:34 -175.030596 0.000001 BFGS: 212 14:36:34 -175.030599 0.000001 BFGS: 213 14:36:34 -175.030600 0.000006 BFGS: 214 14:36:34 -175.030594 0.000008 BFGS: 215 14:36:34 -175.030600 0.000001 BFGS: 216 14:36:34 -175.030596 0.000001 BFGS: 217 14:36:34 -175.030600 0.000001 BFGS: 218 14:36:34 -175.030595 0.000001 BFGS: 219 14:36:34 -175.030595 0.000001 BFGS: 220 14:36:34 -175.030600 0.000001 BFGS: 221 14:36:34 -175.030586 0.000008 BFGS: 222 14:36:34 -175.030600 0.000001 BFGS: 223 14:36:34 -175.030595 0.000001 BFGS: 224 14:36:34 -175.030595 0.000001 BFGS: 225 14:36:34 -175.030595 0.000001 BFGS: 226 14:36:34 -175.030596 0.000001 BFGS: 227 14:36:34 -175.030596 0.000001 BFGS: 228 14:36:34 -175.030592 0.000010 BFGS: 229 14:36:34 -175.030599 0.000001 BFGS: 230 14:36:34 -175.030591 0.000007 BFGS: 231 14:36:34 -175.030594 0.000001 BFGS: 232 14:36:34 -175.030594 0.000001 BFGS: 233 14:36:34 -175.030594 0.000001 BFGS: 234 14:36:34 -175.030595 0.000001 BFGS: 235 14:36:34 -175.030600 0.000006 BFGS: 236 14:36:34 -175.030601 0.000006 BFGS: 237 14:36:34 -175.030596 0.000001 BFGS: 238 14:36:34 -175.030595 0.000001 BFGS: 239 14:36:34 -175.030595 0.000001 BFGS: 240 14:36:34 -175.030595 0.000001 BFGS: 241 14:36:34 -175.030595 0.000001 BFGS: 242 14:36:34 -175.030596 0.000001 BFGS: 243 14:36:34 -175.030596 0.000001 BFGS: 244 14:36:34 -175.030596 0.000001 BFGS: 245 14:36:34 -175.030600 0.000001 BFGS: 246 14:36:34 -175.030586 0.000008 BFGS: 247 14:36:34 -175.030600 0.000001 BFGS: 248 14:36:34 -175.030592 0.000009 BFGS: 249 14:36:34 -175.030594 0.000001 BFGS: 250 14:36:34 -175.030595 0.000002 BFGS: 251 14:36:34 -175.030594 0.000002 BFGS: 252 14:36:34 -175.030600 0.000005 BFGS: 253 14:36:34 -175.030595 0.000001 BFGS: 254 14:36:34 -175.030596 0.000001 BFGS: 255 14:36:34 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9911 14:38:17 -175.030595 0.000002 BFGS: 9912 14:38:17 -175.030594 0.000002 BFGS: 9913 14:38:17 -175.030595 0.000002 BFGS: 9914 14:38:17 -175.030595 0.000002 BFGS: 9915 14:38:17 -175.030595 0.000002 BFGS: 9916 14:38:17 -175.030595 0.000002 BFGS: 9917 14:38:17 -175.030595 0.000002 BFGS: 9918 14:38:17 -175.030601 0.000005 BFGS: 9919 14:38:17 -175.030595 0.000002 BFGS: 9920 14:38:17 -175.030595 0.000001 BFGS: 9921 14:38:17 -175.030594 0.000002 BFGS: 9922 14:38:17 -175.030595 0.000001 BFGS: 9923 14:38:17 -175.030595 0.000002 BFGS: 9924 14:38:17 -175.030600 0.000006 BFGS: 9925 14:38:17 -175.030595 0.000002 BFGS: 9926 14:38:17 -175.030595 0.000001 BFGS: 9927 14:38:17 -175.030596 0.000001 BFGS: 9928 14:38:17 -175.030595 0.000001 BFGS: 9929 14:38:17 -175.030601 0.000006 BFGS: 9930 14:38:17 -175.030594 0.000002 BFGS: 9931 14:38:17 -175.030595 0.000001 BFGS: 9932 14:38:17 -175.030587 0.000007 BFGS: 9933 14:38:17 -175.030595 0.000002 BFGS: 9934 14:38:17 -175.030595 0.000001 BFGS: 9935 14:38:17 -175.030595 0.000002 BFGS: 9936 14:38:17 -175.030586 0.000007 BFGS: 9937 14:38:17 -175.030595 0.000002 BFGS: 9938 14:38:17 -175.030596 0.000002 BFGS: 9939 14:38:17 -175.030595 0.000001 BFGS: 9940 14:38:17 -175.030601 0.000005 BFGS: 9941 14:38:17 -175.030595 0.000002 BFGS: 9942 14:38:17 -175.030595 0.000001 BFGS: 9943 14:38:17 -175.030586 0.000007 BFGS: 9944 14:38:17 -175.030595 0.000002 BFGS: 9945 14:38:17 -175.030596 0.000002 BFGS: 9946 14:38:17 -175.030596 0.000002 BFGS: 9947 14:38:17 -175.030595 0.000001 BFGS: 9948 14:38:17 -175.030601 0.000005 BFGS: 9949 14:38:17 -175.030586 0.000007 BFGS: 9950 14:38:17 -175.030595 0.000002 BFGS: 9951 14:38:17 -175.030596 0.000002 BFGS: 9952 14:38:17 -175.030596 0.000002 BFGS: 9953 14:38:17 -175.030595 0.000001 BFGS: 9954 14:38:17 -175.030586 0.000007 BFGS: 9955 14:38:17 -175.030595 0.000002 BFGS: 9956 14:38:17 -175.030586 0.000007 BFGS: 9957 14:38:17 -175.030595 0.000002 BFGS: 9958 14:38:17 -175.030595 0.000002 BFGS: 9959 14:38:17 -175.030600 0.000005 BFGS: 9960 14:38:17 -175.030594 0.000002 BFGS: 9961 14:38:17 -175.030594 0.000002 BFGS: 9962 14:38:18 -175.030595 0.000002 BFGS: 9963 14:38:18 -175.030594 0.000002 BFGS: 9964 14:38:18 -175.030594 0.000002 BFGS: 9965 14:38:18 -175.030595 0.000002 BFGS: 9966 14:38:18 -175.030595 0.000002 BFGS: 9967 14:38:18 -175.030595 0.000002 BFGS: 9968 14:38:18 -175.030595 0.000002 BFGS: 9969 14:38:18 -175.030595 0.000002 BFGS: 9970 14:38:18 -175.030595 0.000002 BFGS: 9971 14:38:18 -175.030595 0.000002 BFGS: 9972 14:38:18 -175.030595 0.000002 BFGS: 9973 14:38:18 -175.030601 0.000005 BFGS: 9974 14:38:18 -175.030595 0.000002 BFGS: 9975 14:38:18 -175.030600 0.000006 BFGS: 9976 14:38:18 -175.030595 0.000002 BFGS: 9977 14:38:18 -175.030594 0.000001 BFGS: 9978 14:38:18 -175.030595 0.000001 BFGS: 9979 14:38:18 -175.030596 0.000001 BFGS: 9980 14:38:18 -175.030595 0.000001 BFGS: 9981 14:38:18 -175.030587 0.000007 BFGS: 9982 14:38:18 -175.030595 0.000002 BFGS: 9983 14:38:18 -175.030595 0.000001 BFGS: 9984 14:38:18 -175.030595 0.000002 BFGS: 9985 14:38:18 -175.030595 0.000002 BFGS: 9986 14:38:18 -175.030595 0.000002 BFGS: 9987 14:38:18 -175.030595 0.000002 BFGS: 9988 14:38:18 -175.030586 0.000007 BFGS: 9989 14:38:18 -175.030595 0.000002 BFGS: 9990 14:38:18 -175.030596 0.000002 BFGS: 9991 14:38:18 -175.030586 0.000007 BFGS: 9992 14:38:18 -175.030595 0.000002 BFGS: 9993 14:38:18 -175.030596 0.000002 BFGS: 9994 14:38:18 -175.030595 0.000002 BFGS: 9995 14:38:18 -175.030596 0.000002 BFGS: 9996 14:38:18 -175.030595 0.000001 BFGS: 9997 14:38:18 -175.030587 0.000007 BFGS: 9998 14:38:18 -175.030594 0.000002 BFGS: 9999 14:38:18 -175.030595 0.000002 BFGS: 10000 14:38:18 -175.030595 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.8873765176706781e-06 eV/Angstrom Maximum stress component: 7.279209163794865e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[5.73164368e-01 7.28493622e-01 7.91550438e-01] [2.71506378e-01 8.44670746e-01 4.58217105e-01] [1.55329254e-01 4.26835632e-01 1.24883772e-01] [7.28493622e-01 5.73164368e-01 2.08449562e-01] [8.44670746e-01 2.71506378e-01 5.41782895e-01] [4.26835632e-01 1.55329254e-01 8.75116228e-01] [5.35205841e-01 3.09518762e-16 6.66666667e-01] [1.00000000e+00 5.35205841e-01 3.33333333e-01] [4.64794159e-01 4.64794159e-01 3.96484778e-31]] cellpar = Cell([[4.940668827222643, 7.370446954217803e-18, 6.285096955669611e-41], [-2.4703344136113214, 4.278744716060679, -2.721216613168063e-38], [6.927467044942437e-41, 1.4649120994782166e-37, 5.448600436335373]]) forces = [[ 1.06501320e-06 -1.81937745e-07 1.79233070e-07] [-3.74943892e-07 1.01329736e-06 1.79233070e-07] [-6.90069310e-07 -8.31359615e-07 1.79233070e-07] [-6.90069310e-07 8.31359615e-07 -1.79233070e-07] [ 1.06501320e-06 1.81937745e-07 -1.79233070e-07] [-3.74943892e-07 -1.01329736e-06 -1.79233070e-07] [ 1.88737652e-06 2.81557194e-24 1.87790694e-24] [-9.43688259e-07 1.63451601e-06 -1.03952734e-44] [-9.43688259e-07 -1.63451601e-06 1.03712638e-44]] stress = [-6.36259220e-08 -6.36259220e-08 -7.27920916e-08 -1.77666552e-45 -1.04612172e-45 6.73641820e-25] energy per atom = -19.447843846311443 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.41536476 0.23922009 0.80786585] [0.48489843 0. 0.66666667]] spacegroup = 154 cell = [[5.0682, 0, 0], [-2.5341, 4.3891899514603, 0], [0, 0, 5.5478]] ========================================= Step Time Energy fmax BFGS: 0 14:38:20 -174.555267 1.670135 BFGS: 1 14:38:20 -174.780258 1.102801 BFGS: 2 14:38:20 -174.967817 0.080268 BFGS: 3 14:38:20 -174.968497 0.058338 BFGS: 4 14:38:20 -174.968932 0.049399 BFGS: 5 14:38:20 -174.972225 0.087183 BFGS: 6 14:38:20 -174.976612 0.118916 BFGS: 7 14:38:20 -174.981116 0.143682 BFGS: 8 14:38:20 -174.986531 0.166109 BFGS: 9 14:38:20 -175.003433 0.210742 BFGS: 10 14:38:20 -175.012611 0.230038 BFGS: 11 14:38:20 -175.022272 0.179958 BFGS: 12 14:38:20 -175.028198 0.108702 BFGS: 13 14:38:20 -175.030521 0.033746 BFGS: 14 14:38:20 -175.030577 0.030026 BFGS: 15 14:38:20 -175.030649 0.023618 BFGS: 16 14:38:20 -175.030701 0.022097 BFGS: 17 14:38:20 -175.029882 0.026164 BFGS: 18 14:38:20 -175.030088 0.027936 BFGS: 19 14:38:20 -175.030174 0.029669 BFGS: 20 14:38:20 -175.030264 0.032704 BFGS: 21 14:38:20 -175.030336 0.031697 BFGS: 22 14:38:20 -175.030422 0.024572 BFGS: 23 14:38:20 -175.030546 0.012995 BFGS: 24 14:38:20 -175.030564 0.005483 BFGS: 25 14:38:20 -175.030599 0.000856 BFGS: 26 14:38:20 -175.030601 0.000095 BFGS: 27 14:38:20 -175.030594 0.000007 BFGS: 28 14:38:20 -175.030594 0.000000 BFGS: 29 14:38:20 -175.030596 0.000000 BFGS: 30 14:38:20 -175.030592 0.000001 BFGS: 31 14:38:20 -175.030596 0.000001 BFGS: 32 14:38:20 -175.030594 0.000001 BFGS: 33 14:38:21 -175.030592 0.000000 BFGS: 34 14:38:21 -175.030595 0.000001 BFGS: 35 14:38:21 -175.030596 0.000001 BFGS: 36 14:38:21 -175.030590 0.000004 BFGS: 37 14:38:21 -175.030592 0.000001 BFGS: 38 14:38:21 -175.030595 0.000000 BFGS: 39 14:38:21 -175.030596 0.000000 BFGS: 40 14:38:21 -175.030599 0.000001 BFGS: 41 14:38:21 -175.030593 0.000001 BFGS: 42 14:38:21 -175.030601 0.000003 BFGS: 43 14:38:21 -175.030594 0.000000 BFGS: 44 14:38:21 -175.030595 0.000000 BFGS: 45 14:38:21 -175.030593 0.000051 BFGS: 46 14:38:21 -175.030593 0.000001 BFGS: 47 14:38:21 -175.030596 0.000000 BFGS: 48 14:38:21 -175.030596 0.000001 BFGS: 49 14:38:21 -175.030594 0.000001 BFGS: 50 14:38:21 -175.030599 0.000007 BFGS: 51 14:38:21 -175.030600 0.000007 BFGS: 52 14:38:21 -175.030594 0.000001 BFGS: 53 14:38:21 -175.030599 0.000007 BFGS: 54 14:38:21 -175.030594 0.000001 BFGS: 55 14:38:21 -175.030594 0.000001 BFGS: 56 14:38:21 -175.030591 0.000008 BFGS: 57 14:38:21 -175.030584 0.000009 BFGS: 58 14:38:21 -175.030601 0.000001 BFGS: 59 14:38:21 -175.030599 0.000001 BFGS: 60 14:38:21 -175.030589 0.000008 BFGS: 61 14:38:21 -175.030593 0.000001 BFGS: 62 14:38:21 -175.030600 0.000001 BFGS: 63 14:38:21 -175.030600 0.000001 BFGS: 64 14:38:21 -175.030601 0.000001 BFGS: 65 14:38:21 -175.030596 0.000001 BFGS: 66 14:38:21 -175.030597 0.000001 BFGS: 67 14:38:21 -175.030600 0.000000 BFGS: 68 14:38:21 -175.030600 0.000000 BFGS: 69 14:38:21 -175.030597 0.000000 BFGS: 70 14:38:21 -175.030601 0.000000 BFGS: 71 14:38:21 -175.030597 0.000001 BFGS: 72 14:38:21 -175.030600 0.000000 BFGS: 73 14:38:21 -175.030600 0.000000 BFGS: 74 14:38:21 -175.030600 0.000000 BFGS: 75 14:38:21 -175.030600 0.000000 BFGS: 76 14:38:21 -175.030600 0.000000 BFGS: 77 14:38:21 -175.030600 0.000000 BFGS: 78 14:38:21 -175.030600 0.000000 BFGS: 79 14:38:21 -175.030600 0.000000 BFGS: 80 14:38:21 -175.030600 0.000000 BFGS: 81 14:38:21 -175.030600 0.000000 BFGS: 82 14:38:21 -175.030600 0.000000 BFGS: 83 14:38:21 -175.030590 0.000008 BFGS: 84 14:38:21 -175.030604 0.000007 BFGS: 85 14:38:21 -175.030600 0.000001 BFGS: 86 14:38:21 -175.030599 0.000001 BFGS: 87 14:38:21 -175.030598 0.000001 BFGS: 88 14:38:21 -175.030605 0.000007 BFGS: 89 14:38:21 -175.030597 0.000001 BFGS: 90 14:38:21 -175.030602 0.000006 BFGS: 91 14:38:21 -175.030598 0.000001 BFGS: 92 14:38:21 -175.030599 0.000001 BFGS: 93 14:38:21 -175.030599 0.000001 BFGS: 94 14:38:21 -175.030600 0.000001 BFGS: 95 14:38:21 -175.030600 0.000001 BFGS: 96 14:38:21 -175.030600 0.000001 BFGS: 97 14:38:21 -175.030600 0.000001 BFGS: 98 14:38:21 -175.030600 0.000001 BFGS: 99 14:38:21 -175.030600 0.000001 BFGS: 100 14:38:21 -175.030600 0.000001 BFGS: 101 14:38:21 -175.030600 0.000001 BFGS: 102 14:38:21 -175.030600 0.000001 BFGS: 103 14:38:21 -175.030600 0.000001 BFGS: 104 14:38:21 -175.030600 0.000001 BFGS: 105 14:38:21 -175.030591 0.000008 BFGS: 106 14:38:21 -175.030600 0.000001 BFGS: 107 14:38:21 -175.030600 0.000001 BFGS: 108 14:38:21 -175.030601 0.000001 BFGS: 109 14:38:21 -175.030591 0.000008 BFGS: 110 14:38:21 -175.030600 0.000001 BFGS: 111 14:38:21 -175.030591 0.000008 BFGS: 112 14:38:21 -175.030600 0.000001 BFGS: 113 14:38:21 -175.030600 0.000001 BFGS: 114 14:38:21 -175.030599 0.000001 BFGS: 115 14:38:21 -175.030599 0.000001 BFGS: 116 14:38:21 -175.030599 0.000001 BFGS: 117 14:38:21 -175.030604 0.000006 BFGS: 118 14:38:21 -175.030599 0.000001 BFGS: 119 14:38:21 -175.030600 0.000001 BFGS: 120 14:38:21 -175.030600 0.000001 BFGS: 121 14:38:21 -175.030599 0.000001 BFGS: 122 14:38:22 -175.030600 0.000001 BFGS: 123 14:38:22 -175.030600 0.000001 BFGS: 124 14:38:22 -175.030599 0.000001 BFGS: 125 14:38:22 -175.030599 0.000001 BFGS: 126 14:38:22 -175.030600 0.000001 BFGS: 127 14:38:22 -175.030599 0.000001 BFGS: 128 14:38:22 -175.030599 0.000001 BFGS: 129 14:38:22 -175.030599 0.000000 BFGS: 130 14:38:22 -175.030599 0.000001 BFGS: 131 14:38:22 -175.030603 0.000006 BFGS: 132 14:38:22 -175.030599 0.000001 BFGS: 133 14:38:22 -175.030599 0.000001 BFGS: 134 14:38:22 -175.030599 0.000001 BFGS: 135 14:38:22 -175.030600 0.000001 BFGS: 136 14:38:22 -175.030604 0.000006 BFGS: 137 14:38:22 -175.030599 0.000001 BFGS: 138 14:38:22 -175.030599 0.000000 BFGS: 139 14:38:22 -175.030599 0.000000 BFGS: 140 14:38:22 -175.030600 0.000000 BFGS: 141 14:38:22 -175.030599 0.000000 BFGS: 142 14:38:22 -175.030600 0.000000 BFGS: 143 14:38:22 -175.030599 0.000000 BFGS: 144 14:38:22 -175.030600 0.000000 BFGS: 145 14:38:22 -175.030605 0.000006 BFGS: 146 14:38:22 -175.030599 0.000001 BFGS: 147 14:38:22 -175.030599 0.000000 BFGS: 148 14:38:22 -175.030599 0.000000 BFGS: 149 14:38:22 -175.030591 0.000008 BFGS: 150 14:38:22 -175.030598 0.000001 BFGS: 151 14:38:22 -175.030599 0.000000 BFGS: 152 14:38:22 -175.030598 0.000001 BFGS: 153 14:38:22 -175.030598 0.000000 BFGS: 154 14:38:22 -175.030599 0.000000 BFGS: 155 14:38:22 -175.030589 0.000008 BFGS: 156 14:38:22 -175.030598 0.000000 BFGS: 157 14:38:22 -175.030598 0.000001 BFGS: 158 14:38:22 -175.030603 0.000006 BFGS: 159 14:38:22 -175.030597 0.000001 BFGS: 160 14:38:22 -175.030604 0.000006 BFGS: 161 14:38:22 -175.030599 0.000001 BFGS: 162 14:38:22 -175.030600 0.000001 BFGS: 163 14:38:22 -175.030596 0.000010 BFGS: 164 14:38:22 -175.030598 0.000001 BFGS: 165 14:38:22 -175.030600 0.000001 BFGS: 166 14:38:22 -175.030599 0.000001 BFGS: 167 14:38:22 -175.030600 0.000001 BFGS: 168 14:38:22 -175.030600 0.000001 BFGS: 169 14:38:22 -175.030599 0.000001 BFGS: 170 14:38:22 -175.030600 0.000001 BFGS: 171 14:38:22 -175.030606 0.000006 BFGS: 172 14:38:22 -175.030598 0.000001 BFGS: 173 14:38:22 -175.030590 0.000008 BFGS: 174 14:38:22 -175.030603 0.000006 BFGS: 175 14:38:22 -175.030599 0.000001 BFGS: 176 14:38:22 -175.030598 0.000001 BFGS: 177 14:38:22 -175.030598 0.000001 BFGS: 178 14:38:22 -175.030604 0.000006 BFGS: 179 14:38:22 -175.030603 0.000006 BFGS: 180 14:38:22 -175.030597 0.000001 BFGS: 181 14:38:22 -175.030589 0.000008 BFGS: 182 14:38:22 -175.030598 0.000001 BFGS: 183 14:38:22 -175.030597 0.000001 BFGS: 184 14:38:23 -175.030598 0.000001 BFGS: 185 14:38:23 -175.030598 0.000001 BFGS: 186 14:38:23 -175.030603 0.000006 BFGS: 187 14:38:23 -175.030597 0.000001 BFGS: 188 14:38:23 -175.030597 0.000001 BFGS: 189 14:38:23 -175.030597 0.000001 BFGS: 190 14:38:23 -175.030598 0.000001 BFGS: 191 14:38:23 -175.030598 0.000001 BFGS: 192 14:38:23 -175.030598 0.000001 BFGS: 193 14:38:23 -175.030598 0.000001 BFGS: 194 14:38:23 -175.030598 0.000001 BFGS: 195 14:38:23 -175.030598 0.000001 BFGS: 196 14:38:23 -175.030598 0.000001 BFGS: 197 14:38:23 -175.030598 0.000001 BFGS: 198 14:38:23 -175.030598 0.000001 BFGS: 199 14:38:23 -175.030598 0.000001 BFGS: 200 14:38:23 -175.030598 0.000001 BFGS: 201 14:38:23 -175.030598 0.000001 BFGS: 202 14:38:23 -175.030598 0.000001 BFGS: 203 14:38:23 -175.030598 0.000001 BFGS: 204 14:38:23 -175.030598 0.000001 BFGS: 205 14:38:23 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-175.030594 0.000039 BFGS: 9863 14:39:34 -175.030594 0.000039 BFGS: 9864 14:39:34 -175.030599 0.000034 BFGS: 9865 14:39:34 -175.030594 0.000039 BFGS: 9866 14:39:34 -175.030594 0.000039 BFGS: 9867 14:39:34 -175.030596 0.000039 BFGS: 9868 14:39:34 -175.030595 0.000039 BFGS: 9869 14:39:34 -175.030595 0.000039 BFGS: 9870 14:39:34 -175.030595 0.000039 BFGS: 9871 14:39:34 -175.030586 0.000037 BFGS: 9872 14:39:34 -175.030594 0.000039 BFGS: 9873 14:39:34 -175.030594 0.000039 BFGS: 9874 14:39:34 -175.030594 0.000039 BFGS: 9875 14:39:34 -175.030594 0.000039 BFGS: 9876 14:39:34 -175.030595 0.000039 BFGS: 9877 14:39:34 -175.030584 0.000038 BFGS: 9878 14:39:34 -175.030585 0.000037 BFGS: 9879 14:39:34 -175.030594 0.000040 BFGS: 9880 14:39:35 -175.030594 0.000040 BFGS: 9881 14:39:35 -175.030599 0.000034 BFGS: 9882 14:39:35 -175.030594 0.000039 BFGS: 9883 14:39:35 -175.030594 0.000039 BFGS: 9884 14:39:35 -175.030599 0.000034 BFGS: 9885 14:39:35 -175.030594 0.000039 BFGS: 9886 14:39:35 -175.030594 0.000039 BFGS: 9887 14:39:35 -175.030594 0.000039 BFGS: 9888 14:39:35 -175.030585 0.000037 BFGS: 9889 14:39:35 -175.030594 0.000039 BFGS: 9890 14:39:35 -175.030594 0.000039 BFGS: 9891 14:39:35 -175.030594 0.000039 BFGS: 9892 14:39:35 -175.030594 0.000039 BFGS: 9893 14:39:35 -175.030594 0.000039 BFGS: 9894 14:39:35 -175.030594 0.000039 BFGS: 9895 14:39:35 -175.030594 0.000039 BFGS: 9896 14:39:35 -175.030594 0.000039 BFGS: 9897 14:39:35 -175.030600 0.000034 BFGS: 9898 14:39:35 -175.030599 0.000034 BFGS: 9899 14:39:35 -175.030595 0.000039 BFGS: 9900 14:39:35 -175.030595 0.000039 BFGS: 9901 14:39:35 -175.030587 0.000037 BFGS: 9902 14:39:35 -175.030595 0.000039 BFGS: 9903 14:39:35 -175.030594 0.000039 BFGS: 9904 14:39:35 -175.030594 0.000039 BFGS: 9905 14:39:35 -175.030594 0.000039 BFGS: 9906 14:39:35 -175.030594 0.000039 BFGS: 9907 14:39:35 -175.030595 0.000039 BFGS: 9908 14:39:35 -175.030595 0.000039 BFGS: 9909 14:39:35 -175.030602 0.000034 BFGS: 9910 14:39:35 -175.030594 0.000039 BFGS: 9911 14:39:35 -175.030594 0.000039 BFGS: 9912 14:39:35 -175.030596 0.000039 BFGS: 9913 14:39:35 -175.030595 0.000039 BFGS: 9914 14:39:35 -175.030586 0.000037 BFGS: 9915 14:39:35 -175.030594 0.000039 BFGS: 9916 14:39:35 -175.030594 0.000039 BFGS: 9917 14:39:35 -175.030594 0.000039 BFGS: 9918 14:39:35 -175.030594 0.000039 BFGS: 9919 14:39:35 -175.030595 0.000039 BFGS: 9920 14:39:35 -175.030595 0.000039 BFGS: 9921 14:39:35 -175.030594 0.000039 BFGS: 9922 14:39:35 -175.030596 0.000039 BFGS: 9923 14:39:35 -175.030594 0.000040 BFGS: 9924 14:39:35 -175.030596 0.000039 BFGS: 9925 14:39:35 -175.030595 0.000040 BFGS: 9926 14:39:35 -175.030595 0.000040 BFGS: 9927 14:39:35 -175.030595 0.000040 BFGS: 9928 14:39:35 -175.030594 0.000040 BFGS: 9929 14:39:35 -175.030595 0.000040 BFGS: 9930 14:39:35 -175.030594 0.000040 BFGS: 9931 14:39:35 -175.030594 0.000040 BFGS: 9932 14:39:35 -175.030596 0.000040 BFGS: 9933 14:39:35 -175.030596 0.000039 BFGS: 9934 14:39:35 -175.030595 0.000040 BFGS: 9935 14:39:35 -175.030596 0.000039 BFGS: 9936 14:39:35 -175.030597 0.000039 BFGS: 9937 14:39:35 -175.030595 0.000039 BFGS: 9938 14:39:35 -175.030596 0.000040 BFGS: 9939 14:39:35 -175.030596 0.000039 BFGS: 9940 14:39:35 -175.030588 0.000038 BFGS: 9941 14:39:35 -175.030594 0.000040 BFGS: 9942 14:39:35 -175.030594 0.000040 BFGS: 9943 14:39:35 -175.030594 0.000040 BFGS: 9944 14:39:35 -175.030585 0.000038 BFGS: 9945 14:39:35 -175.030594 0.000040 BFGS: 9946 14:39:35 -175.030593 0.000040 BFGS: 9947 14:39:35 -175.030594 0.000039 BFGS: 9948 14:39:35 -175.030593 0.000040 BFGS: 9949 14:39:35 -175.030593 0.000040 BFGS: 9950 14:39:35 -175.030594 0.000040 BFGS: 9951 14:39:35 -175.030594 0.000040 BFGS: 9952 14:39:35 -175.030594 0.000040 BFGS: 9953 14:39:35 -175.030593 0.000040 BFGS: 9954 14:39:35 -175.030594 0.000040 BFGS: 9955 14:39:35 -175.030594 0.000040 BFGS: 9956 14:39:35 -175.030594 0.000040 BFGS: 9957 14:39:35 -175.030600 0.000034 BFGS: 9958 14:39:35 -175.030596 0.000039 BFGS: 9959 14:39:35 -175.030595 0.000039 BFGS: 9960 14:39:35 -175.030587 0.000037 BFGS: 9961 14:39:35 -175.030594 0.000039 BFGS: 9962 14:39:35 -175.030595 0.000039 BFGS: 9963 14:39:35 -175.030593 0.000039 BFGS: 9964 14:39:35 -175.030596 0.000039 BFGS: 9965 14:39:35 -175.030594 0.000040 BFGS: 9966 14:39:35 -175.030596 0.000039 BFGS: 9967 14:39:35 -175.030594 0.000040 BFGS: 9968 14:39:35 -175.030587 0.000037 BFGS: 9969 14:39:35 -175.030594 0.000039 BFGS: 9970 14:39:35 -175.030585 0.000037 BFGS: 9971 14:39:35 -175.030594 0.000040 BFGS: 9972 14:39:35 -175.030594 0.000039 BFGS: 9973 14:39:35 -175.030594 0.000039 BFGS: 9974 14:39:35 -175.030594 0.000039 BFGS: 9975 14:39:35 -175.030600 0.000034 BFGS: 9976 14:39:35 -175.030594 0.000039 BFGS: 9977 14:39:35 -175.030585 0.000037 BFGS: 9978 14:39:35 -175.030585 0.000037 BFGS: 9979 14:39:35 -175.030595 0.000039 BFGS: 9980 14:39:35 -175.030595 0.000039 BFGS: 9981 14:39:35 -175.030595 0.000039 BFGS: 9982 14:39:35 -175.030595 0.000039 BFGS: 9983 14:39:35 -175.030586 0.000037 BFGS: 9984 14:39:35 -175.030594 0.000040 BFGS: 9985 14:39:35 -175.030595 0.000040 BFGS: 9986 14:39:35 -175.030595 0.000039 BFGS: 9987 14:39:35 -175.030594 0.000039 BFGS: 9988 14:39:35 -175.030600 0.000034 BFGS: 9989 14:39:35 -175.030586 0.000037 BFGS: 9990 14:39:35 -175.030594 0.000040 BFGS: 9991 14:39:35 -175.030594 0.000040 BFGS: 9992 14:39:35 -175.030594 0.000040 BFGS: 9993 14:39:35 -175.030594 0.000040 BFGS: 9994 14:39:35 -175.030594 0.000039 BFGS: 9995 14:39:35 -175.030595 0.000039 BFGS: 9996 14:39:35 -175.030595 0.000039 BFGS: 9997 14:39:35 -175.030595 0.000039 BFGS: 9998 14:39:35 -175.030595 0.000039 BFGS: 9999 14:39:35 -175.030596 0.000039 BFGS: 10000 14:39:35 -175.030595 0.000039 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.4676863243178516e-05 eV/Angstrom Maximum stress component: 3.0210538072758316e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[4.26835452e-01 2.71506558e-01 7.91549867e-01] [7.28493442e-01 1.55328895e-01 4.58216534e-01] [8.44671105e-01 5.73164548e-01 1.24883201e-01] [2.71506558e-01 4.26835452e-01 2.08450133e-01] [1.55328895e-01 7.28493442e-01 5.41783466e-01] [5.73164548e-01 8.44671105e-01 8.75116799e-01] [4.64794192e-01 5.05889714e-17 6.66666667e-01] [1.00000000e+00 4.64794192e-01 3.33333333e-01] [5.35205808e-01 5.35205808e-01 0.00000000e+00]] cellpar = Cell([[4.9406714942332925, -2.3649907622139715e-18, -2.614138425445927e-39], [-2.4703357471166463, 4.278747025759653, -3.4757742765956204e-38], [-2.8985106581617376e-39, 9.57948593598944e-37, 5.448581935247211]]) forces = [[ 7.86053653e-07 1.38670623e-06 1.37675084e-06] [-1.59394965e-06 -1.26106850e-08 1.37675084e-06] [ 8.07896000e-07 -1.37409555e-06 1.37675084e-06] [ 8.07896000e-07 1.37409555e-06 -1.37675084e-06] [ 7.86053653e-07 -1.38670623e-06 -1.37675084e-06] [-1.59394965e-06 1.26106850e-08 -1.37675084e-06] [-3.46768632e-05 3.18619027e-22 3.75580112e-24] [ 1.73384316e-05 -3.00310445e-05 2.43952567e-43] [ 1.73384316e-05 3.00310445e-05 -2.62300300e-43]] stress = [-7.47359726e-07 -7.47359726e-07 -3.02105381e-06 -9.27313860e-43 -3.59923579e-43 3.19010829e-22] energy per atom = -19.44784384900491 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0