element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC24_20_abc_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.228', '1.7475708', '1.6333206', '0.55290508', '0.66719857', '0.69328608', '0.25143557', '0.52304158', '0.4601064', '0.16667141', '0.43752908'] Parameter values for parameter set 1: ['8.2987', '1.0566474', '0.57393327', '0.23381864', '0.84245789', '0.69381051', '0.20626716', '0.88415581', '0.8175001', '0.16432761', '0.62965909'] Parameter values for parameter set 2: ['5.0819', '1.7973593', '1.6378126', '0.59667279', '0.67012044', '0.63011104', '0.25779259', '0.54450889', '0.4179273', '0.16722448', '0.43746944'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.55290508 0. 0. ] [0. 0.66719857 0.25 ] [0.69328608 0.25143557 0.52304158] [0.4601064 0.16667141 0.43752908]] spacegroup = 20 cell = [[5.228, 0, 0], [0, 9.1363, 0], [0, 0, 8.539]] ========================================= Step Time Energy fmax BFGS: 0 21:50:34 -464.612762 0.4714 BFGS: 1 21:50:34 -464.655523 0.4447 BFGS: 2 21:50:34 -464.747376 0.3342 BFGS: 3 21:50:34 -464.758029 0.2944 BFGS: 4 21:50:35 -464.790184 0.1909 BFGS: 5 21:50:35 -464.795863 0.1659 BFGS: 6 21:50:35 -464.802755 0.1440 BFGS: 7 21:50:35 -464.809526 0.1446 BFGS: 8 21:50:35 -464.817374 0.1048 BFGS: 9 21:50:35 -464.821441 0.0684 BFGS: 10 21:50:35 -464.823725 0.0542 BFGS: 11 21:50:35 -464.824277 0.0459 BFGS: 12 21:50:35 -464.825082 0.0567 BFGS: 13 21:50:35 -464.826086 0.0577 BFGS: 14 21:50:35 -464.827245 0.0663 BFGS: 15 21:50:35 -464.828426 0.0915 BFGS: 16 21:50:35 -464.830106 0.1067 BFGS: 17 21:50:35 -464.836223 0.1247 BFGS: 18 21:50:35 -464.842948 0.2061 BFGS: 19 21:50:35 -464.854140 0.2637 BFGS: 20 21:50:35 -464.865622 0.3082 BFGS: 21 21:50:35 -464.879364 0.3437 BFGS: 22 21:50:35 -464.889082 0.3726 BFGS: 23 21:50:35 -464.897617 0.3958 BFGS: 24 21:50:35 -464.906372 0.4134 BFGS: 25 21:50:35 -464.916505 0.4250 BFGS: 26 21:50:35 -464.925407 0.4302 BFGS: 27 21:50:35 -464.935602 0.4282 BFGS: 28 21:50:35 -464.944925 0.4173 BFGS: 29 21:50:35 -464.957398 0.3950 BFGS: 30 21:50:35 -464.971425 0.3598 BFGS: 31 21:50:35 -464.984027 0.3079 BFGS: 32 21:50:35 -464.995458 0.2307 BFGS: 33 21:50:35 -465.005709 0.1955 BFGS: 34 21:50:35 -465.009805 0.1902 BFGS: 35 21:50:35 -465.011172 0.1790 BFGS: 36 21:50:35 -465.014489 0.1493 BFGS: 37 21:50:35 -465.017706 0.1501 BFGS: 38 21:50:35 -465.022324 0.1719 BFGS: 39 21:50:35 -465.032570 0.1752 BFGS: 40 21:50:35 -465.042387 0.1655 BFGS: 41 21:50:35 -465.053055 0.1496 BFGS: 42 21:50:35 -465.061623 0.1305 BFGS: 43 21:50:35 -465.072839 0.1099 BFGS: 44 21:50:35 -465.078898 0.0898 BFGS: 45 21:50:35 -465.083964 0.0816 BFGS: 46 21:50:35 -465.089295 0.0739 BFGS: 47 21:50:35 -465.093261 0.0639 BFGS: 48 21:50:35 -465.096233 0.0615 BFGS: 49 21:50:35 -465.099318 0.0673 BFGS: 50 21:50:35 -465.099497 0.0679 BFGS: 51 21:50:35 -465.101545 0.0706 BFGS: 52 21:50:35 -465.105903 0.0633 BFGS: 53 21:50:35 -465.109111 0.0550 BFGS: 54 21:50:35 -465.112120 0.0443 BFGS: 55 21:50:36 -465.113756 0.0353 BFGS: 56 21:50:36 -465.114689 0.0235 BFGS: 57 21:50:36 -465.114852 0.0278 BFGS: 58 21:50:36 -465.113601 0.0239 BFGS: 59 21:50:36 -465.113667 0.0211 BFGS: 60 21:50:36 -465.113969 0.0208 BFGS: 61 21:50:36 -465.114499 0.0291 BFGS: 62 21:50:36 -465.115309 0.0343 BFGS: 63 21:50:36 -465.116285 0.0280 BFGS: 64 21:50:36 -465.116849 0.0100 BFGS: 65 21:50:36 -465.116941 0.0018 BFGS: 66 21:50:36 -465.116975 0.0005 BFGS: 67 21:50:36 -465.116957 0.0001 BFGS: 68 21:50:36 -465.116954 0.0000 BFGS: 69 21:50:36 -465.116976 0.0000 BFGS: 70 21:50:36 -465.116972 0.0010 BFGS: 71 21:50:36 -465.116961 0.0010 BFGS: 72 21:50:36 -465.116954 0.0002 BFGS: 73 21:50:36 -465.116995 0.0000 BFGS: 74 21:50:36 -465.116962 0.0000 BFGS: 75 21:50:36 -465.116958 0.0001 BFGS: 76 21:50:36 -465.116964 0.0000 BFGS: 77 21:50:36 -465.116955 0.0000 BFGS: 78 21:50:36 -465.116983 0.0000 BFGS: 79 21:50:36 -465.116963 0.0000 BFGS: 80 21:50:36 -465.116991 0.0000 BFGS: 81 21:50:36 -465.116965 0.0000 BFGS: 82 21:50:36 -465.116961 0.0000 BFGS: 83 21:50:36 -465.116961 0.0001 BFGS: 84 21:50:36 -465.116952 0.0000 BFGS: 85 21:50:36 -465.116960 0.0000 BFGS: 86 21:50:36 -465.116964 0.0000 BFGS: 87 21:50:36 -465.116960 0.0000 BFGS: 88 21:50:36 -465.116964 0.0000 BFGS: 89 21:50:36 -465.116957 0.0000 BFGS: 90 21:50:36 -465.116952 0.0000 BFGS: 91 21:50:36 -465.116955 0.0000 BFGS: 92 21:50:36 -465.116953 0.0000 BFGS: 93 21:50:36 -465.116953 0.0000 BFGS: 94 21:50:36 -465.116967 0.0000 BFGS: 95 21:50:36 -465.116961 0.0000 BFGS: 96 21:50:36 -465.116953 0.0000 BFGS: 97 21:50:36 -465.116953 0.0000 BFGS: 98 21:50:36 -465.116952 0.0000 BFGS: 99 21:50:36 -465.116953 0.0000 BFGS: 100 21:50:36 -465.116951 0.0000 BFGS: 101 21:50:36 -465.116955 0.0000 BFGS: 102 21:50:36 -465.116955 0.0000 BFGS: 103 21:50:36 -465.116948 0.0001 BFGS: 104 21:50:36 -465.116952 0.0000 BFGS: 105 21:50:36 -465.116948 0.0000 BFGS: 106 21:50:36 -465.116958 0.0000 BFGS: 107 21:50:36 -465.116952 0.0000 BFGS: 108 21:50:36 -465.116949 0.0000 BFGS: 109 21:50:36 -465.116953 0.0000 BFGS: 110 21:50:36 -465.116952 0.0000 BFGS: 111 21:50:36 -465.116967 0.0000 BFGS: 112 21:50:36 -465.116947 0.0000 BFGS: 113 21:50:36 -465.116951 0.0000 BFGS: 114 21:50:36 -465.116955 0.0000 BFGS: 115 21:50:36 -465.116954 0.0000 BFGS: 116 21:50:36 -465.116952 0.0000 BFGS: 117 21:50:36 -465.116953 0.0000 BFGS: 118 21:50:36 -465.116954 0.0000 BFGS: 119 21:50:36 -465.116970 0.0000 BFGS: 120 21:50:36 -465.116950 0.0000 BFGS: 121 21:50:36 -465.116952 0.0000 BFGS: 122 21:50:36 -465.116953 0.0000 BFGS: 123 21:50:36 -465.116953 0.0000 BFGS: 124 21:50:36 -465.116951 0.0000 BFGS: 125 21:50:36 -465.116952 0.0000 BFGS: 126 21:50:36 -465.116948 0.0001 BFGS: 127 21:50:36 -465.116968 0.0000 BFGS: 128 21:50:36 -465.116951 0.0000 BFGS: 129 21:50:36 -465.116954 0.0000 BFGS: 130 21:50:36 -465.116953 0.0000 BFGS: 131 21:50:36 -465.116954 0.0000 BFGS: 132 21:50:36 -465.116954 0.0000 BFGS: 133 21:50:36 -465.116956 0.0000 BFGS: 134 21:50:37 -465.116954 0.0000 BFGS: 135 21:50:37 -465.116956 0.0000 BFGS: 136 21:50:37 -465.116954 0.0000 BFGS: 137 21:50:37 -465.116956 0.0000 BFGS: 138 21:50:37 -465.116954 0.0000 BFGS: 139 21:50:37 -465.116956 0.0000 BFGS: 140 21:50:37 -465.116954 0.0000 BFGS: 141 21:50:37 -465.116955 0.0000 BFGS: 142 21:50:37 -465.116954 0.0000 BFGS: 143 21:50:37 -465.116955 0.0000 BFGS: 144 21:50:37 -465.116972 0.0000 BFGS: 145 21:50:37 -465.116954 0.0000 BFGS: 146 21:50:37 -465.116954 0.0000 BFGS: 147 21:50:37 -465.116956 0.0000 BFGS: 148 21:50:37 -465.116953 0.0000 BFGS: 149 21:50:37 -465.116956 0.0000 BFGS: 150 21:50:37 -465.116971 0.0000 BFGS: 151 21:50:37 -465.116971 0.0000 BFGS: 152 21:50:37 -465.116951 0.0000 BFGS: 153 21:50:37 -465.116953 0.0000 BFGS: 154 21:50:37 -465.116956 0.0000 BFGS: 155 21:50:37 -465.116954 0.0000 BFGS: 156 21:50:37 -465.116956 0.0000 BFGS: 157 21:50:37 -465.116953 0.0000 BFGS: 158 21:50:37 -465.116973 0.0000 BFGS: 159 21:50:37 -465.116953 0.0000 BFGS: 160 21:50:37 -465.116956 0.0000 BFGS: 161 21:50:37 -465.116953 0.0000 BFGS: 162 21:50:37 -465.116956 0.0000 BFGS: 163 21:50:37 -465.116953 0.0000 BFGS: 164 21:50:37 -465.116956 0.0000 BFGS: 165 21:50:37 -465.116953 0.0000 BFGS: 166 21:50:37 -465.116956 0.0000 BFGS: 167 21:50:37 -465.116953 0.0000 BFGS: 168 21:50:37 -465.116956 0.0000 BFGS: 169 21:50:37 -465.116954 0.0000 BFGS: 170 21:50:37 -465.116955 0.0000 BFGS: 171 21:50:38 -465.116955 0.0000 BFGS: 172 21:50:38 -465.116954 0.0000 BFGS: 173 21:50:38 -465.116956 0.0000 BFGS: 174 21:50:38 -465.116953 0.0000 BFGS: 175 21:50:38 -465.116956 0.0000 BFGS: 176 21:50:38 -465.116953 0.0000 BFGS: 177 21:50:38 -465.116956 0.0000 BFGS: 178 21:50:38 -465.116953 0.0000 BFGS: 179 21:50:38 -465.116956 0.0000 BFGS: 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0.0000 BFGS: 233 21:50:39 -465.116961 0.0000 BFGS: 234 21:50:39 -465.116964 0.0000 BFGS: 235 21:50:39 -465.116960 0.0000 BFGS: 236 21:50:39 -465.116960 0.0000 BFGS: 237 21:50:39 -465.116980 0.0000 BFGS: 238 21:50:39 -465.116962 0.0000 BFGS: 239 21:50:39 -465.116964 0.0000 BFGS: 240 21:50:39 -465.116961 0.0000 BFGS: 241 21:50:39 -465.116961 0.0000 BFGS: 242 21:50:39 -465.116961 0.0000 BFGS: 243 21:50:39 -465.116961 0.0000 BFGS: 244 21:50:39 -465.116964 0.0000 BFGS: 245 21:50:39 -465.116978 0.0000 BFGS: 246 21:50:39 -465.116964 0.0000 BFGS: 247 21:50:39 -465.116961 0.0000 BFGS: 248 21:50:39 -465.116960 0.0000 BFGS: 249 21:50:39 -465.116961 0.0000 BFGS: 250 21:50:39 -465.116960 0.0000 BFGS: 251 21:50:39 -465.116962 0.0000 BFGS: 252 21:50:39 -465.116960 0.0000 BFGS: 253 21:50:39 -465.116961 0.0000 BFGS: 254 21:50:39 -465.116961 0.0000 BFGS: 255 21:50:40 -465.116961 0.0000 BFGS: 256 21:50:40 -465.116961 0.0000 BFGS: 257 21:50:40 -465.116961 0.0000 BFGS: 258 21:50:40 -465.116961 0.0000 BFGS: 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0.0000 BFGS: 312 21:50:41 -465.116962 0.0000 BFGS: 313 21:50:41 -465.116964 0.0000 BFGS: 314 21:50:41 -465.116962 0.0000 BFGS: 315 21:50:41 -465.116964 0.0000 BFGS: 316 21:50:41 -465.116980 0.0000 BFGS: 317 21:50:41 -465.116956 0.0000 BFGS: 318 21:50:41 -465.116969 0.0000 BFGS: 319 21:50:41 -465.116967 0.0000 BFGS: 320 21:50:41 -465.116967 0.0000 BFGS: 321 21:50:41 -465.116963 0.0000 BFGS: 322 21:50:41 -465.116957 0.0000 BFGS: 323 21:50:41 -465.116958 0.0000 BFGS: 324 21:50:41 -465.116956 0.0000 BFGS: 325 21:50:41 -465.116959 0.0000 BFGS: 326 21:50:41 -465.116957 0.0000 BFGS: 327 21:50:41 -465.116946 0.0001 BFGS: 328 21:50:41 -465.116959 0.0000 BFGS: 329 21:50:41 -465.116963 0.0000 BFGS: 330 21:50:41 -465.116957 0.0000 BFGS: 331 21:50:42 -465.116974 0.0000 BFGS: 332 21:50:42 -465.116961 0.0000 BFGS: 333 21:50:42 -465.116960 0.0000 BFGS: 334 21:50:42 -465.116955 0.0000 BFGS: 335 21:50:42 -465.116957 0.0000 BFGS: 336 21:50:42 -465.116961 0.0000 BFGS: 337 21:50:42 -465.116956 0.0000 BFGS: 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22:21:00 -465.116961 0.0001 BFGS: 9744 22:21:00 -465.116962 0.0001 BFGS: 9745 22:21:00 -465.116963 0.0001 BFGS: 9746 22:21:00 -465.116962 0.0001 BFGS: 9747 22:21:00 -465.116961 0.0001 BFGS: 9748 22:21:00 -465.116980 0.0001 BFGS: 9749 22:21:01 -465.116962 0.0001 BFGS: 9750 22:21:01 -465.116961 0.0001 BFGS: 9751 22:21:01 -465.116962 0.0001 BFGS: 9752 22:21:01 -465.116962 0.0001 BFGS: 9753 22:21:01 -465.116962 0.0001 BFGS: 9754 22:21:01 -465.116962 0.0001 BFGS: 9755 22:21:02 -465.116970 0.0001 BFGS: 9756 22:21:02 -465.116961 0.0001 BFGS: 9757 22:21:02 -465.116962 0.0001 BFGS: 9758 22:21:02 -465.116961 0.0001 BFGS: 9759 22:21:03 -465.116960 0.0001 BFGS: 9760 22:21:03 -465.116962 0.0001 BFGS: 9761 22:21:03 -465.116961 0.0001 BFGS: 9762 22:21:03 -465.116962 0.0001 BFGS: 9763 22:21:04 -465.116963 0.0001 BFGS: 9764 22:21:04 -465.116962 0.0001 BFGS: 9765 22:21:04 -465.116961 0.0001 BFGS: 9766 22:21:04 -465.116962 0.0001 BFGS: 9767 22:21:04 -465.116962 0.0001 BFGS: 9768 22:21:04 -465.116962 0.0001 BFGS: 9769 22:21:04 -465.116962 0.0001 BFGS: 9770 22:21:04 -465.116963 0.0001 BFGS: 9771 22:21:05 -465.116963 0.0001 BFGS: 9772 22:21:05 -465.116962 0.0001 BFGS: 9773 22:21:05 -465.116963 0.0001 BFGS: 9774 22:21:05 -465.116962 0.0001 BFGS: 9775 22:21:05 -465.116963 0.0001 BFGS: 9776 22:21:05 -465.116963 0.0001 BFGS: 9777 22:21:05 -465.116963 0.0001 BFGS: 9778 22:21:05 -465.116962 0.0001 BFGS: 9779 22:21:05 -465.116963 0.0001 BFGS: 9780 22:21:05 -465.116963 0.0001 BFGS: 9781 22:21:05 -465.116962 0.0001 BFGS: 9782 22:21:05 -465.116963 0.0001 BFGS: 9783 22:21:05 -465.116962 0.0001 BFGS: 9784 22:21:06 -465.116963 0.0001 BFGS: 9785 22:21:06 -465.116962 0.0001 BFGS: 9786 22:21:06 -465.116964 0.0001 BFGS: 9787 22:21:06 -465.116963 0.0001 BFGS: 9788 22:21:06 -465.116963 0.0001 BFGS: 9789 22:21:06 -465.116962 0.0001 BFGS: 9790 22:21:06 -465.116959 0.0001 BFGS: 9791 22:21:07 -465.116964 0.0001 BFGS: 9792 22:21:07 -465.116962 0.0001 BFGS: 9793 22:21:07 -465.116981 0.0001 BFGS: 9794 22:21:07 -465.116963 0.0001 BFGS: 9795 22:21:07 -465.116963 0.0001 BFGS: 9796 22:21:07 -465.116980 0.0001 BFGS: 9797 22:21:07 -465.116961 0.0001 BFGS: 9798 22:21:08 -465.116962 0.0001 BFGS: 9799 22:21:08 -465.116979 0.0001 BFGS: 9800 22:21:08 -465.116961 0.0001 BFGS: 9801 22:21:08 -465.116956 0.0001 BFGS: 9802 22:21:08 -465.116960 0.0001 BFGS: 9803 22:21:08 -465.116960 0.0001 BFGS: 9804 22:21:09 -465.116977 0.0001 BFGS: 9805 22:21:09 -465.116959 0.0001 BFGS: 9806 22:21:09 -465.116961 0.0001 BFGS: 9807 22:21:09 -465.116959 0.0001 BFGS: 9808 22:21:09 -465.116961 0.0001 BFGS: 9809 22:21:09 -465.116960 0.0001 BFGS: 9810 22:21:09 -465.116961 0.0001 BFGS: 9811 22:21:09 -465.116959 0.0001 BFGS: 9812 22:21:09 -465.116959 0.0001 BFGS: 9813 22:21:09 -465.116959 0.0001 BFGS: 9814 22:21:09 -465.116959 0.0001 BFGS: 9815 22:21:09 -465.116978 0.0001 BFGS: 9816 22:21:09 -465.116961 0.0001 BFGS: 9817 22:21:09 -465.116961 0.0001 BFGS: 9818 22:21:09 -465.116959 0.0001 BFGS: 9819 22:21:09 -465.116976 0.0001 BFGS: 9820 22:21:09 -465.116961 0.0001 BFGS: 9821 22:21:09 -465.116960 0.0001 BFGS: 9822 22:21:09 -465.116960 0.0001 BFGS: 9823 22:21:10 -465.116959 0.0001 BFGS: 9824 22:21:10 -465.116954 0.0001 BFGS: 9825 22:21:10 -465.116960 0.0001 BFGS: 9826 22:21:10 -465.116961 0.0001 BFGS: 9827 22:21:10 -465.116976 0.0001 BFGS: 9828 22:21:10 -465.116955 0.0001 BFGS: 9829 22:21:10 -465.116954 0.0001 BFGS: 9830 22:21:11 -465.116955 0.0001 BFGS: 9831 22:21:11 -465.116955 0.0001 BFGS: 9832 22:21:11 -465.116954 0.0001 BFGS: 9833 22:21:11 -465.116959 0.0001 BFGS: 9834 22:21:11 -465.116959 0.0001 BFGS: 9835 22:21:11 -465.116976 0.0001 BFGS: 9836 22:21:11 -465.116955 0.0001 BFGS: 9837 22:21:11 -465.116954 0.0001 BFGS: 9838 22:21:11 -465.116960 0.0001 BFGS: 9839 22:21:11 -465.116975 0.0001 BFGS: 9840 22:21:11 -465.116954 0.0001 BFGS: 9841 22:21:12 -465.116972 0.0001 BFGS: 9842 22:21:12 -465.116954 0.0001 BFGS: 9843 22:21:12 -465.116954 0.0001 BFGS: 9844 22:21:12 -465.116954 0.0001 BFGS: 9845 22:21:12 -465.116970 0.0001 BFGS: 9846 22:21:12 -465.116955 0.0001 BFGS: 9847 22:21:12 -465.116955 0.0001 BFGS: 9848 22:21:12 -465.116954 0.0001 BFGS: 9849 22:21:12 -465.116953 0.0001 BFGS: 9850 22:21:12 -465.116959 0.0001 BFGS: 9851 22:21:12 -465.116959 0.0001 BFGS: 9852 22:21:12 -465.116959 0.0001 BFGS: 9853 22:21:12 -465.116959 0.0001 BFGS: 9854 22:21:12 -465.116960 0.0001 BFGS: 9855 22:21:12 -465.116959 0.0001 BFGS: 9856 22:21:13 -465.116959 0.0001 BFGS: 9857 22:21:13 -465.116959 0.0001 BFGS: 9858 22:21:13 -465.116961 0.0001 BFGS: 9859 22:21:13 -465.116961 0.0001 BFGS: 9860 22:21:13 -465.116960 0.0001 BFGS: 9861 22:21:13 -465.116960 0.0001 BFGS: 9862 22:21:13 -465.116978 0.0001 BFGS: 9863 22:21:13 -465.116959 0.0001 BFGS: 9864 22:21:13 -465.116959 0.0001 BFGS: 9865 22:21:13 -465.116955 0.0001 BFGS: 9866 22:21:13 -465.116953 0.0001 BFGS: 9867 22:21:13 -465.116960 0.0001 BFGS: 9868 22:21:13 -465.116959 0.0001 BFGS: 9869 22:21:13 -465.116975 0.0001 BFGS: 9870 22:21:13 -465.116955 0.0001 BFGS: 9871 22:21:14 -465.116958 0.0001 BFGS: 9872 22:21:14 -465.116959 0.0001 BFGS: 9873 22:21:14 -465.116959 0.0001 BFGS: 9874 22:21:15 -465.116961 0.0001 BFGS: 9875 22:21:15 -465.116959 0.0001 BFGS: 9876 22:21:15 -465.116958 0.0001 BFGS: 9877 22:21:15 -465.116958 0.0001 BFGS: 9878 22:21:15 -465.116960 0.0001 BFGS: 9879 22:21:15 -465.116961 0.0001 BFGS: 9880 22:21:16 -465.116960 0.0001 BFGS: 9881 22:21:16 -465.116961 0.0001 BFGS: 9882 22:21:16 -465.116960 0.0001 BFGS: 9883 22:21:16 -465.116961 0.0001 BFGS: 9884 22:21:16 -465.116960 0.0001 BFGS: 9885 22:21:16 -465.116961 0.0001 BFGS: 9886 22:21:16 -465.116956 0.0001 BFGS: 9887 22:21:16 -465.116960 0.0001 BFGS: 9888 22:21:16 -465.116960 0.0001 BFGS: 9889 22:21:16 -465.116959 0.0001 BFGS: 9890 22:21:16 -465.116959 0.0001 BFGS: 9891 22:21:16 -465.116961 0.0001 BFGS: 9892 22:21:16 -465.116961 0.0001 BFGS: 9893 22:21:16 -465.116960 0.0001 BFGS: 9894 22:21:16 -465.116954 0.0001 BFGS: 9895 22:21:16 -465.116960 0.0001 BFGS: 9896 22:21:16 -465.116960 0.0001 BFGS: 9897 22:21:16 -465.116958 0.0001 BFGS: 9898 22:21:16 -465.116960 0.0001 BFGS: 9899 22:21:17 -465.116961 0.0001 BFGS: 9900 22:21:17 -465.116960 0.0001 BFGS: 9901 22:21:17 -465.116959 0.0001 BFGS: 9902 22:21:17 -465.116961 0.0001 BFGS: 9903 22:21:17 -465.116961 0.0001 BFGS: 9904 22:21:17 -465.116961 0.0001 BFGS: 9905 22:21:18 -465.116959 0.0001 BFGS: 9906 22:21:18 -465.116961 0.0001 BFGS: 9907 22:21:18 -465.116961 0.0001 BFGS: 9908 22:21:18 -465.116961 0.0001 BFGS: 9909 22:21:19 -465.116962 0.0001 BFGS: 9910 22:21:19 -465.116961 0.0001 BFGS: 9911 22:21:19 -465.116963 0.0001 BFGS: 9912 22:21:19 -465.116961 0.0001 BFGS: 9913 22:21:19 -465.116962 0.0001 BFGS: 9914 22:21:19 -465.116963 0.0001 BFGS: 9915 22:21:19 -465.116961 0.0001 BFGS: 9916 22:21:19 -465.116961 0.0001 BFGS: 9917 22:21:19 -465.116963 0.0001 BFGS: 9918 22:21:19 -465.116961 0.0001 BFGS: 9919 22:21:19 -465.116963 0.0001 BFGS: 9920 22:21:19 -465.116961 0.0001 BFGS: 9921 22:21:19 -465.116963 0.0001 BFGS: 9922 22:21:19 -465.116956 0.0001 BFGS: 9923 22:21:20 -465.116963 0.0001 BFGS: 9924 22:21:20 -465.116979 0.0001 BFGS: 9925 22:21:20 -465.116961 0.0001 BFGS: 9926 22:21:21 -465.116961 0.0001 BFGS: 9927 22:21:21 -465.116976 0.0001 BFGS: 9928 22:21:21 -465.116959 0.0001 BFGS: 9929 22:21:21 -465.116978 0.0001 BFGS: 9930 22:21:22 -465.116960 0.0001 BFGS: 9931 22:21:22 -465.116958 0.0001 BFGS: 9932 22:21:22 -465.116960 0.0001 BFGS: 9933 22:21:22 -465.116959 0.0001 BFGS: 9934 22:21:22 -465.116960 0.0001 BFGS: 9935 22:21:22 -465.116959 0.0001 BFGS: 9936 22:21:22 -465.116960 0.0001 BFGS: 9937 22:21:22 -465.116961 0.0001 BFGS: 9938 22:21:22 -465.116960 0.0001 BFGS: 9939 22:21:22 -465.116960 0.0001 BFGS: 9940 22:21:22 -465.116961 0.0001 BFGS: 9941 22:21:23 -465.116961 0.0001 BFGS: 9942 22:21:23 -465.116971 0.0001 BFGS: 9943 22:21:23 -465.116958 0.0001 BFGS: 9944 22:21:23 -465.116958 0.0001 BFGS: 9945 22:21:23 -465.116960 0.0001 BFGS: 9946 22:21:23 -465.116959 0.0001 BFGS: 9947 22:21:24 -465.116960 0.0001 BFGS: 9948 22:21:24 -465.116961 0.0001 BFGS: 9949 22:21:25 -465.116977 0.0001 BFGS: 9950 22:21:25 -465.116958 0.0001 BFGS: 9951 22:21:25 -465.116958 0.0001 BFGS: 9952 22:21:25 -465.116960 0.0001 BFGS: 9953 22:21:25 -465.116959 0.0001 BFGS: 9954 22:21:25 -465.116960 0.0001 BFGS: 9955 22:21:26 -465.116978 0.0001 BFGS: 9956 22:21:26 -465.116959 0.0001 BFGS: 9957 22:21:26 -465.116958 0.0001 BFGS: 9958 22:21:26 -465.116960 0.0001 BFGS: 9959 22:21:27 -465.116959 0.0001 BFGS: 9960 22:21:27 -465.116960 0.0001 BFGS: 9961 22:21:28 -465.116960 0.0001 BFGS: 9962 22:21:28 -465.116960 0.0001 BFGS: 9963 22:21:29 -465.116960 0.0001 BFGS: 9964 22:21:29 -465.116961 0.0001 BFGS: 9965 22:21:30 -465.116960 0.0001 BFGS: 9966 22:21:30 -465.116960 0.0001 BFGS: 9967 22:21:30 -465.116962 0.0001 BFGS: 9968 22:21:31 -465.116961 0.0001 BFGS: 9969 22:21:31 -465.116961 0.0001 BFGS: 9970 22:21:31 -465.116961 0.0001 BFGS: 9971 22:21:32 -465.116962 0.0001 BFGS: 9972 22:21:32 -465.116961 0.0001 BFGS: 9973 22:21:32 -465.116963 0.0001 BFGS: 9974 22:21:32 -465.116961 0.0001 BFGS: 9975 22:21:33 -465.116963 0.0001 BFGS: 9976 22:21:33 -465.116956 0.0001 BFGS: 9977 22:21:33 -465.116961 0.0001 BFGS: 9978 22:21:34 -465.116961 0.0001 BFGS: 9979 22:21:34 -465.116962 0.0001 BFGS: 9980 22:21:34 -465.116961 0.0001 BFGS: 9981 22:21:34 -465.116962 0.0001 BFGS: 9982 22:21:34 -465.116961 0.0001 BFGS: 9983 22:21:34 -465.116962 0.0001 BFGS: 9984 22:21:35 -465.116961 0.0001 BFGS: 9985 22:21:35 -465.116962 0.0001 BFGS: 9986 22:21:35 -465.116963 0.0001 BFGS: 9987 22:21:35 -465.116961 0.0001 BFGS: 9988 22:21:35 -465.116963 0.0001 BFGS: 9989 22:21:35 -465.116961 0.0001 BFGS: 9990 22:21:36 -465.116961 0.0001 BFGS: 9991 22:21:36 -465.116963 0.0001 BFGS: 9992 22:21:37 -465.116961 0.0001 BFGS: 9993 22:21:37 -465.116961 0.0001 BFGS: 9994 22:21:38 -465.116963 0.0001 BFGS: 9995 22:21:38 -465.116961 0.0001 BFGS: 9996 22:21:39 -465.116980 0.0001 BFGS: 9997 22:21:39 -465.116963 0.0001 BFGS: 9998 22:21:39 -465.116961 0.0001 BFGS: 9999 22:21:39 -465.116979 0.0001 BFGS: 10000 22:21:39 -465.116960 0.0001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.537482611969092e-05 eV/Angstrom Maximum stress component: 1.111639105565623e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.83685436e-01 1.09930028e-34 1.23259516e-32] [3.16314564e-01 0.00000000e+00 5.00000000e-01] [1.83685436e-01 5.00000000e-01 1.23259516e-32] [8.16314564e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.58358689e-01 2.50000000e-01] [1.00000000e+00 3.41641311e-01 7.50000000e-01] [5.00000000e-01 1.58358689e-01 2.50000000e-01] [5.00000000e-01 8.41641311e-01 7.50000000e-01] [6.23531099e-01 2.33544283e-01 5.48289440e-01] [3.76468901e-01 7.66455717e-01 4.82894396e-02] [3.76468901e-01 2.33544283e-01 9.51710560e-01] [6.23531099e-01 7.66455717e-01 4.51710560e-01] [1.23531099e-01 7.33544283e-01 5.48289440e-01] [8.76468901e-01 2.66455717e-01 4.82894396e-02] [8.76468901e-01 7.33544283e-01 9.51710560e-01] [1.23531099e-01 2.66455717e-01 4.51710560e-01] [3.85762928e-01 1.63822012e-01 4.36485860e-01] [6.14237072e-01 8.36177988e-01 9.36485860e-01] [6.14237072e-01 1.63822012e-01 6.35141399e-02] [3.85762928e-01 8.36177988e-01 5.63514140e-01] [8.85762928e-01 6.63822012e-01 4.36485860e-01] [1.14237072e-01 3.36177988e-01 9.36485860e-01] [1.14237072e-01 6.63822012e-01 6.35141399e-02] [8.85762928e-01 3.36177988e-01 5.63514140e-01]] cellpar = Cell([4.947546025170804, 9.022987875577876, 8.031547617671173]) forces = [[-8.53748261e-05 0.00000000e+00 1.26715478e-29] [ 8.53748261e-05 0.00000000e+00 1.26715478e-29] [-8.53748261e-05 -1.42357648e-29 2.21752087e-29] [ 8.53748261e-05 0.00000000e+00 2.53430957e-29] [ 0.00000000e+00 1.86084605e-05 -2.53430957e-29] [ 0.00000000e+00 -1.86084605e-05 0.00000000e+00] [-3.90292564e-30 1.86084605e-05 -2.53430957e-29] [ 0.00000000e+00 -1.86084605e-05 0.00000000e+00] [-4.01050384e-07 -2.65293782e-05 -1.47618629e-05] [ 4.01050384e-07 2.65293782e-05 -1.47618629e-05] [ 4.01050384e-07 -2.65293782e-05 1.47618629e-05] [-4.01050384e-07 2.65293782e-05 1.47618629e-05] [-4.01050384e-07 -2.65293782e-05 -1.47618629e-05] [ 4.01050384e-07 2.65293782e-05 -1.47618629e-05] [ 4.01050384e-07 -2.65293782e-05 1.47618629e-05] [-4.01050384e-07 2.65293782e-05 1.47618629e-05] [-1.26726998e-05 -2.72187958e-05 3.68088469e-05] [ 1.26726998e-05 2.72187958e-05 3.68088469e-05] [ 1.26726998e-05 -2.72187958e-05 -3.68088469e-05] [-1.26726998e-05 2.72187958e-05 -3.68088469e-05] [-1.26726998e-05 -2.72187958e-05 3.68088469e-05] [ 1.26726998e-05 2.72187958e-05 3.68088469e-05] [ 1.26726998e-05 -2.72187958e-05 -3.68088469e-05] [-1.26726998e-05 2.72187958e-05 -3.68088469e-05]] stress = [5.10504218e-07 5.53257191e-07 1.11163911e-06 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.379873344917225 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23381864 0. 0. ] [0. 0.84245789 0.25 ] [0.69381051 0.20626716 0.88415581] [0.8175001 0.16432761 0.62965909]] spacegroup = 20 cell = [[8.2987, 0, 0], [0, 8.7688, 0], [0, 0, 4.7629]] ========================================= Step Time Energy fmax BFGS: 0 22:21:46 -464.032217 1.9823 BFGS: 1 22:21:46 -464.591589 1.2841 BFGS: 2 22:21:47 -465.035932 0.6172 BFGS: 3 22:21:47 -465.098569 0.2982 BFGS: 4 22:21:47 -465.109836 0.1957 BFGS: 5 22:21:47 -465.112623 0.1703 BFGS: 6 22:21:47 -465.119094 0.1542 BFGS: 7 22:21:47 -465.124780 0.1793 BFGS: 8 22:21:47 -465.129845 0.1187 BFGS: 9 22:21:48 -465.132072 0.1024 BFGS: 10 22:21:48 -465.133581 0.1052 BFGS: 11 22:21:48 -465.134950 0.1041 BFGS: 12 22:21:48 -465.136523 0.0974 BFGS: 13 22:21:48 -465.138313 0.0857 BFGS: 14 22:21:48 -465.143521 0.1002 BFGS: 15 22:21:49 -465.148615 0.1658 BFGS: 16 22:21:49 -465.154550 0.2131 BFGS: 17 22:21:49 -465.159948 0.2286 BFGS: 18 22:21:49 -465.167777 0.2191 BFGS: 19 22:21:49 -465.174083 0.1886 BFGS: 20 22:21:50 -465.179572 0.1393 BFGS: 21 22:21:50 -465.185428 0.1317 BFGS: 22 22:21:50 -465.187231 0.1447 BFGS: 23 22:21:50 -465.189578 0.1434 BFGS: 24 22:21:51 -465.194653 0.1277 BFGS: 25 22:21:51 -465.201502 0.1707 BFGS: 26 22:21:51 -465.207063 0.1961 BFGS: 27 22:21:51 -465.212610 0.2024 BFGS: 28 22:21:51 -465.216936 0.1966 BFGS: 29 22:21:52 -465.220949 0.1832 BFGS: 30 22:21:52 -465.225956 0.1656 BFGS: 31 22:21:52 -465.230417 0.1462 BFGS: 32 22:21:52 -465.234810 0.1301 BFGS: 33 22:21:53 -465.240252 0.1385 BFGS: 34 22:21:53 -465.243066 0.1467 BFGS: 35 22:21:53 -465.245627 0.1544 BFGS: 36 22:21:53 -465.250664 0.1615 BFGS: 37 22:21:53 -465.253082 0.1682 BFGS: 38 22:21:53 -465.255648 0.1744 BFGS: 39 22:21:54 -465.260450 0.1800 BFGS: 40 22:21:54 -465.265258 0.1856 BFGS: 41 22:21:54 -465.268968 0.1908 BFGS: 42 22:21:54 -465.272650 0.1956 BFGS: 43 22:21:54 -465.276446 0.2002 BFGS: 44 22:21:54 -465.280207 0.2044 BFGS: 45 22:21:54 -465.284852 0.2082 BFGS: 46 22:21:54 -465.290921 0.2115 BFGS: 47 22:21:55 -465.293503 0.2149 BFGS: 48 22:21:55 -465.298586 0.2179 BFGS: 49 22:21:55 -465.301375 0.2207 BFGS: 50 22:21:55 -465.306684 0.2230 BFGS: 51 22:21:55 -465.314664 0.2249 BFGS: 52 22:21:56 -465.318973 0.2265 BFGS: 53 22:21:56 -465.322064 0.2280 BFGS: 54 22:21:56 -465.325473 0.2291 BFGS: 55 22:21:56 -465.330397 0.2296 BFGS: 56 22:21:56 -465.336384 0.2292 BFGS: 57 22:21:57 -465.344200 0.2279 BFGS: 58 22:21:57 -465.349536 0.2261 BFGS: 59 22:21:57 -465.354182 0.2232 BFGS: 60 22:21:57 -465.360373 0.2189 BFGS: 61 22:21:57 -465.365995 0.2123 BFGS: 62 22:21:57 -465.373625 0.2021 BFGS: 63 22:21:57 -465.384039 0.1921 BFGS: 64 22:21:57 -465.390993 0.1784 BFGS: 65 22:21:58 -465.398343 0.1535 BFGS: 66 22:21:58 -465.403845 0.1201 BFGS: 67 22:21:58 -465.406557 0.0950 BFGS: 68 22:21:59 -465.408118 0.0838 BFGS: 69 22:21:59 -465.408039 0.0778 BFGS: 70 22:21:59 -465.408685 0.0787 BFGS: 71 22:21:59 -465.409647 0.0846 BFGS: 72 22:21:59 -465.411175 0.0916 BFGS: 73 22:21:59 -465.414333 0.1120 BFGS: 74 22:21:59 -465.418378 0.1232 BFGS: 75 22:21:59 -465.422544 0.1297 BFGS: 76 22:22:00 -465.425578 0.1334 BFGS: 77 22:22:00 -465.430349 0.1351 BFGS: 78 22:22:00 -465.436264 0.1347 BFGS: 79 22:22:00 -465.441320 0.1326 BFGS: 80 22:22:00 -465.446591 0.1291 BFGS: 81 22:22:00 -465.450586 0.1242 BFGS: 82 22:22:00 -465.454602 0.1173 BFGS: 83 22:22:00 -465.458499 0.1084 BFGS: 84 22:22:01 -465.462483 0.0971 BFGS: 85 22:22:01 -465.466022 0.0831 BFGS: 86 22:22:01 -465.470756 0.0658 BFGS: 87 22:22:01 -465.471714 0.0470 BFGS: 88 22:22:01 -465.472984 0.0259 BFGS: 89 22:22:01 -465.472320 0.0128 BFGS: 90 22:22:01 -465.471299 0.0071 BFGS: 91 22:22:02 -465.471398 0.0036 BFGS: 92 22:22:02 -465.471419 0.0022 BFGS: 93 22:22:02 -465.471407 0.0011 BFGS: 94 22:22:02 -465.471385 0.0007 BFGS: 95 22:22:02 -465.471405 0.0002 BFGS: 96 22:22:02 -465.471415 0.0001 BFGS: 97 22:22:02 -465.471413 0.0000 BFGS: 98 22:22:02 -465.471407 0.0000 BFGS: 99 22:22:03 -465.471404 0.0000 BFGS: 100 22:22:03 -465.471416 0.0000 BFGS: 101 22:22:03 -465.471408 0.0000 BFGS: 102 22:22:04 -465.471407 0.0000 BFGS: 103 22:22:05 -465.471412 0.0000 BFGS: 104 22:22:05 -465.471406 0.0000 BFGS: 105 22:22:05 -465.471409 0.0000 BFGS: 106 22:22:05 -465.471409 0.0000 BFGS: 107 22:22:05 -465.471407 0.0000 BFGS: 108 22:22:05 -465.471418 0.0000 BFGS: 109 22:22:06 -465.471408 0.0000 BFGS: 110 22:22:06 -465.471405 0.0000 BFGS: 111 22:22:06 -465.471412 0.0000 BFGS: 112 22:22:06 -465.471413 0.0000 BFGS: 113 22:22:06 -465.471404 0.0000 BFGS: 114 22:22:06 -465.471406 0.0000 BFGS: 115 22:22:07 -465.471402 0.0000 BFGS: 116 22:22:07 -465.471402 0.0000 BFGS: 117 22:22:07 -465.471402 0.0000 BFGS: 118 22:22:08 -465.471402 0.0000 BFGS: 119 22:22:08 -465.471410 0.0000 BFGS: 120 22:22:08 -465.471408 0.0000 BFGS: 121 22:22:09 -465.471411 0.0000 BFGS: 122 22:22:09 -465.471402 0.0000 BFGS: 123 22:22:09 -465.471412 0.0000 BFGS: 124 22:22:09 -465.471408 0.0000 BFGS: 125 22:22:10 -465.471404 0.0000 BFGS: 126 22:22:10 -465.471406 0.0000 BFGS: 127 22:22:10 -465.471402 0.0000 BFGS: 128 22:22:10 -465.471405 0.0000 BFGS: 129 22:22:11 -465.471410 0.0000 BFGS: 130 22:22:11 -465.471404 0.0000 BFGS: 131 22:22:11 -465.471398 0.0000 BFGS: 132 22:22:11 -465.471408 0.0000 BFGS: 133 22:22:11 -465.471404 0.0000 BFGS: 134 22:22:11 -465.471408 0.0000 BFGS: 135 22:22:11 -465.471405 0.0000 BFGS: 136 22:22:12 -465.471405 0.0000 BFGS: 137 22:22:12 -465.471405 0.0000 BFGS: 138 22:22:12 -465.471406 0.0000 BFGS: 139 22:22:12 -465.471407 0.0000 BFGS: 140 22:22:12 -465.471402 0.0000 BFGS: 141 22:22:12 -465.471405 0.0000 BFGS: 142 22:22:12 -465.471404 0.0000 BFGS: 143 22:22:13 -465.471406 0.0000 BFGS: 144 22:22:13 -465.471397 0.0000 BFGS: 145 22:22:13 -465.471411 0.0000 BFGS: 146 22:22:13 -465.471412 0.0000 BFGS: 147 22:22:13 -465.471419 0.0000 BFGS: 148 22:22:13 -465.471415 0.0000 BFGS: 149 22:22:13 -465.471407 0.0000 BFGS: 150 22:22:13 -465.471398 0.0000 BFGS: 151 22:22:14 -465.471399 0.0000 BFGS: 152 22:22:14 -465.471400 0.0000 BFGS: 153 22:22:14 -465.471401 0.0000 BFGS: 154 22:22:14 -465.471400 0.0000 BFGS: 155 22:22:15 -465.471403 0.0000 BFGS: 156 22:22:15 -465.471400 0.0000 BFGS: 157 22:22:15 -465.471404 0.0000 BFGS: 158 22:22:16 -465.471401 0.0000 BFGS: 159 22:22:16 -465.471394 0.0000 BFGS: 160 22:22:16 -465.471407 0.0000 BFGS: 161 22:22:17 -465.471413 0.0000 BFGS: 162 22:22:17 -465.471406 0.0000 BFGS: 163 22:22:18 -465.471416 0.0000 BFGS: 164 22:22:18 -465.471410 0.0000 BFGS: 165 22:22:18 -465.471409 0.0000 BFGS: 166 22:22:19 -465.471408 0.0000 BFGS: 167 22:22:19 -465.471403 0.0000 BFGS: 168 22:22:19 -465.471397 0.0015 BFGS: 169 22:22:19 -465.471417 0.0002 BFGS: 170 22:22:19 -465.471410 0.0000 BFGS: 171 22:22:20 -465.471420 0.0000 BFGS: 172 22:22:20 -465.471404 0.0000 BFGS: 173 22:22:20 -465.471410 0.0000 BFGS: 174 22:22:20 -465.471414 0.0012 BFGS: 175 22:22:20 -465.471407 0.0001 BFGS: 176 22:22:20 -465.471417 0.0000 BFGS: 177 22:22:21 -465.471416 0.0000 BFGS: 178 22:22:21 -465.471414 0.0000 BFGS: 179 22:22:21 -465.471408 0.0000 BFGS: 180 22:22:21 -465.471415 0.0000 BFGS: 181 22:22:21 -465.471406 0.0000 BFGS: 182 22:22:21 -465.471410 0.0000 BFGS: 183 22:22:21 -465.471409 0.0000 BFGS: 184 22:22:22 -465.471406 0.0000 BFGS: 185 22:22:22 -465.471400 0.0000 BFGS: 186 22:22:22 -465.471411 0.0000 BFGS: 187 22:22:22 -465.471405 0.0000 BFGS: 188 22:22:22 -465.471412 0.0000 BFGS: 189 22:22:23 -465.471405 0.0000 BFGS: 190 22:22:23 -465.471403 0.0000 BFGS: 191 22:22:23 -465.471417 0.0000 BFGS: 192 22:22:23 -465.471403 0.0000 BFGS: 193 22:22:23 -465.471420 0.0000 BFGS: 194 22:22:23 -465.471414 0.0000 BFGS: 195 22:22:23 -465.471410 0.0000 BFGS: 196 22:22:24 -465.471416 0.0000 BFGS: 197 22:22:24 -465.471413 0.0000 BFGS: 198 22:22:24 -465.471415 0.0000 BFGS: 199 22:22:24 -465.471403 0.0000 BFGS: 200 22:22:24 -465.471400 0.0000 BFGS: 201 22:22:25 -465.471400 0.0000 BFGS: 202 22:22:25 -465.471401 0.0000 BFGS: 203 22:22:25 -465.471404 0.0000 BFGS: 204 22:22:25 -465.471399 0.0000 BFGS: 205 22:22:25 -465.471402 0.0000 BFGS: 206 22:22:25 -465.471395 0.0000 BFGS: 207 22:22:25 -465.471408 0.0000 BFGS: 208 22:22:25 -465.471403 0.0000 BFGS: 209 22:22:26 -465.471406 0.0000 BFGS: 210 22:22:26 -465.471401 0.0000 BFGS: 211 22:22:26 -465.471404 0.0000 BFGS: 212 22:22:26 -465.471408 0.0000 BFGS: 213 22:22:26 -465.471404 0.0000 BFGS: 214 22:22:27 -465.471400 0.0000 BFGS: 215 22:22:27 -465.471400 0.0000 BFGS: 216 22:22:28 -465.471403 0.0000 BFGS: 217 22:22:28 -465.471402 0.0000 BFGS: 218 22:22:28 -465.471400 0.0000 BFGS: 219 22:22:29 -465.471410 0.0000 BFGS: 220 22:22:29 -465.471403 0.0000 BFGS: 221 22:22:29 -465.471399 0.0000 BFGS: 222 22:22:29 -465.471401 0.0000 BFGS: 223 22:22:30 -465.471401 0.0000 BFGS: 224 22:22:30 -465.471406 0.0000 BFGS: 225 22:22:30 -465.471406 0.0000 BFGS: 226 22:22:30 -465.471399 0.0000 BFGS: 227 22:22:31 -465.471399 0.0000 BFGS: 228 22:22:31 -465.471399 0.0000 BFGS: 229 22:22:31 -465.471399 0.0000 BFGS: 230 22:22:32 -465.471399 0.0000 BFGS: 231 22:22:32 -465.471408 0.0000 BFGS: 232 22:22:33 -465.471399 0.0000 BFGS: 233 22:22:33 -465.471399 0.0000 BFGS: 234 22:22:34 -465.471399 0.0000 BFGS: 235 22:22:34 -465.471402 0.0000 BFGS: 236 22:22:34 -465.471398 0.0000 BFGS: 237 22:22:35 -465.471399 0.0000 BFGS: 238 22:22:35 -465.471399 0.0000 BFGS: 239 22:22:35 -465.471402 0.0000 BFGS: 240 22:22:35 -465.471399 0.0000 BFGS: 241 22:22:35 -465.471389 0.0000 BFGS: 242 22:22:36 -465.471411 0.0000 BFGS: 243 22:22:36 -465.471403 0.0000 BFGS: 244 22:22:36 -465.471399 0.0000 BFGS: 245 22:22:36 -465.471401 0.0000 BFGS: 246 22:22:36 -465.471408 0.0000 BFGS: 247 22:22:36 -465.471406 0.0000 BFGS: 248 22:22:36 -465.471403 0.0000 BFGS: 249 22:22:36 -465.471411 0.0000 BFGS: 250 22:22:36 -465.471398 0.0000 BFGS: 251 22:22:36 -465.471396 0.0000 BFGS: 252 22:22:36 -465.471412 0.0000 BFGS: 253 22:22:37 -465.471408 0.0000 BFGS: 254 22:22:37 -465.471413 0.0000 BFGS: 255 22:22:37 -465.471406 0.0000 BFGS: 256 22:22:37 -465.471402 0.0000 BFGS: 257 22:22:37 -465.471400 0.0000 BFGS: 258 22:22:37 -465.471405 0.0000 BFGS: 259 22:22:37 -465.471402 0.0000 BFGS: 260 22:22:37 -465.471406 0.0000 BFGS: 261 22:22:37 -465.471390 0.0000 BFGS: 262 22:22:37 -465.471408 0.0000 BFGS: 263 22:22:38 -465.471412 0.0000 BFGS: 264 22:22:38 -465.471401 0.0000 BFGS: 265 22:22:38 -465.471399 0.0000 BFGS: 266 22:22:38 -465.471408 0.0000 BFGS: 267 22:22:38 -465.471401 0.0000 BFGS: 268 22:22:38 -465.471401 0.0000 BFGS: 269 22:22:38 -465.471389 0.0000 BFGS: 270 22:22:38 -465.471409 0.0000 BFGS: 271 22:22:40 -465.471411 0.0000 BFGS: 272 22:22:40 -465.471410 0.0000 BFGS: 273 22:22:40 -465.471391 0.0000 BFGS: 274 22:22:40 -465.471410 0.0000 BFGS: 275 22:22:40 -465.471402 0.0000 BFGS: 276 22:22:41 -465.471401 0.0000 BFGS: 277 22:22:41 -465.471401 0.0000 BFGS: 278 22:22:41 -465.471401 0.0000 BFGS: 279 22:22:41 -465.471401 0.0000 BFGS: 280 22:22:42 -465.471401 0.0000 BFGS: 281 22:22:42 -465.471401 0.0000 BFGS: 282 22:22:42 -465.471404 0.0000 BFGS: 283 22:22:42 -465.471402 0.0000 BFGS: 284 22:22:42 -465.471402 0.0000 BFGS: 285 22:22:42 -465.471402 0.0000 BFGS: 286 22:22:42 -465.471402 0.0000 BFGS: 287 22:22:43 -465.471402 0.0000 BFGS: 288 22:22:43 -465.471402 0.0000 BFGS: 289 22:22:43 -465.471401 0.0000 BFGS: 290 22:22:43 -465.471403 0.0000 BFGS: 291 22:22:44 -465.471402 0.0000 BFGS: 292 22:22:44 -465.471401 0.0000 BFGS: 293 22:22:44 -465.471404 0.0000 BFGS: 294 22:22:44 -465.471401 0.0000 BFGS: 295 22:22:44 -465.471403 0.0000 BFGS: 296 22:22:44 -465.471402 0.0000 BFGS: 297 22:22:44 -465.471401 0.0000 BFGS: 298 22:22:45 -465.471404 0.0000 BFGS: 299 22:22:45 -465.471401 0.0000 BFGS: 300 22:22:45 -465.471403 0.0000 BFGS: 301 22:22:45 -465.471402 0.0000 BFGS: 302 22:22:45 -465.471401 0.0000 BFGS: 303 22:22:45 -465.471404 0.0000 BFGS: 304 22:22:45 -465.471400 0.0000 BFGS: 305 22:22:45 -465.471404 0.0000 BFGS: 306 22:22:46 -465.471401 0.0000 BFGS: 307 22:22:46 -465.471404 0.0000 BFGS: 308 22:22:46 -465.471401 0.0000 BFGS: 309 22:22:46 -465.471404 0.0000 BFGS: 310 22:22:46 -465.471401 0.0000 BFGS: 311 22:22:46 -465.471404 0.0000 BFGS: 312 22:22:46 -465.471401 0.0000 BFGS: 313 22:22:47 -465.471404 0.0000 BFGS: 314 22:22:47 -465.471401 0.0000 BFGS: 315 22:22:47 -465.471404 0.0000 BFGS: 316 22:22:47 -465.471401 0.0000 BFGS: 317 22:22:48 -465.471404 0.0000 BFGS: 318 22:22:48 -465.471401 0.0000 BFGS: 319 22:22:48 -465.471404 0.0000 BFGS: 320 22:22:48 -465.471391 0.0000 BFGS: 321 22:22:48 -465.471403 0.0000 BFGS: 322 22:22:48 -465.471403 0.0000 BFGS: 323 22:22:48 -465.471401 0.0000 BFGS: 324 22:22:48 -465.471401 0.0000 BFGS: 325 22:22:48 -465.471402 0.0000 BFGS: 326 22:22:49 -465.471401 0.0000 BFGS: 327 22:22:49 -465.471402 0.0000 BFGS: 328 22:22:49 -465.471401 0.0000 BFGS: 329 22:22:49 -465.471402 0.0000 BFGS: 330 22:22:49 -465.471401 0.0000 BFGS: 331 22:22:49 -465.471402 0.0000 BFGS: 332 22:22:49 -465.471401 0.0000 BFGS: 333 22:22:49 -465.471401 0.0000 BFGS: 334 22:22:49 -465.471402 0.0000 BFGS: 335 22:22:50 -465.471401 0.0000 BFGS: 336 22:22:50 -465.471401 0.0000 BFGS: 337 22:22:50 -465.471392 0.0000 BFGS: 338 22:22:50 -465.471400 0.0000 BFGS: 339 22:22:51 -465.471399 0.0000 BFGS: 340 22:22:51 -465.471400 0.0000 BFGS: 341 22:22:51 -465.471402 0.0000 BFGS: 342 22:22:51 -465.471391 0.0000 BFGS: 343 22:22:51 -465.471404 0.0000 BFGS: 344 22:22:51 -465.471394 0.0000 BFGS: 345 22:22:51 -465.471400 0.0000 BFGS: 346 22:22:51 -465.471401 0.0000 BFGS: 347 22:22:51 -465.471408 0.0000 BFGS: 348 22:22:51 -465.471399 0.0000 BFGS: 349 22:22:51 -465.471398 0.0000 BFGS: 350 22:22:51 -465.471399 0.0000 BFGS: 351 22:22:51 -465.471399 0.0000 BFGS: 352 22:22:51 -465.471399 0.0000 BFGS: 353 22:22:51 -465.471399 0.0000 BFGS: 354 22:22:52 -465.471402 0.0000 BFGS: 355 22:22:52 -465.471398 0.0000 BFGS: 356 22:22:52 -465.471399 0.0000 BFGS: 357 22:22:52 -465.471399 0.0000 BFGS: 358 22:22:52 -465.471399 0.0000 BFGS: 359 22:22:52 -465.471399 0.0000 BFGS: 360 22:22:52 -465.471399 0.0000 BFGS: 361 22:22:52 -465.471399 0.0000 BFGS: 362 22:22:52 -465.471399 0.0000 BFGS: 363 22:22:52 -465.471399 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22:50:18 -465.471409 0.0000 BFGS: 9769 22:50:18 -465.471411 0.0000 BFGS: 9770 22:50:18 -465.471409 0.0000 BFGS: 9771 22:50:19 -465.471409 0.0000 BFGS: 9772 22:50:19 -465.471411 0.0000 BFGS: 9773 22:50:19 -465.471409 0.0000 BFGS: 9774 22:50:19 -465.471412 0.0000 BFGS: 9775 22:50:19 -465.471409 0.0000 BFGS: 9776 22:50:19 -465.471412 0.0000 BFGS: 9777 22:50:19 -465.471409 0.0000 BFGS: 9778 22:50:19 -465.471411 0.0000 BFGS: 9779 22:50:20 -465.471409 0.0000 BFGS: 9780 22:50:20 -465.471412 0.0000 BFGS: 9781 22:50:20 -465.471409 0.0000 BFGS: 9782 22:50:20 -465.471412 0.0000 BFGS: 9783 22:50:20 -465.471410 0.0000 BFGS: 9784 22:50:20 -465.471410 0.0000 BFGS: 9785 22:50:21 -465.471410 0.0000 BFGS: 9786 22:50:21 -465.471409 0.0000 BFGS: 9787 22:50:21 -465.471410 0.0000 BFGS: 9788 22:50:21 -465.471410 0.0000 BFGS: 9789 22:50:21 -465.471410 0.0000 BFGS: 9790 22:50:21 -465.471409 0.0000 BFGS: 9791 22:50:21 -465.471410 0.0000 BFGS: 9792 22:50:22 -465.471411 0.0000 BFGS: 9793 22:50:22 -465.471410 0.0000 BFGS: 9794 22:50:22 -465.471409 0.0000 BFGS: 9795 22:50:22 -465.471409 0.0000 BFGS: 9796 22:50:22 -465.471409 0.0000 BFGS: 9797 22:50:22 -465.471410 0.0000 BFGS: 9798 22:50:22 -465.471410 0.0000 BFGS: 9799 22:50:22 -465.471409 0.0000 BFGS: 9800 22:50:23 -465.471409 0.0000 BFGS: 9801 22:50:23 -465.471409 0.0000 BFGS: 9802 22:50:23 -465.471399 0.0000 BFGS: 9803 22:50:23 -465.471410 0.0000 BFGS: 9804 22:50:23 -465.471409 0.0000 BFGS: 9805 22:50:23 -465.471411 0.0000 BFGS: 9806 22:50:24 -465.471408 0.0000 BFGS: 9807 22:50:24 -465.471408 0.0000 BFGS: 9808 22:50:24 -465.471409 0.0000 BFGS: 9809 22:50:24 -465.471409 0.0000 BFGS: 9810 22:50:24 -465.471409 0.0000 BFGS: 9811 22:50:24 -465.471407 0.0000 BFGS: 9812 22:50:24 -465.471408 0.0000 BFGS: 9813 22:50:24 -465.471409 0.0000 BFGS: 9814 22:50:24 -465.471409 0.0000 BFGS: 9815 22:50:24 -465.471408 0.0000 BFGS: 9816 22:50:25 -465.471398 0.0000 BFGS: 9817 22:50:25 -465.471410 0.0000 BFGS: 9818 22:50:25 -465.471409 0.0000 BFGS: 9819 22:50:25 -465.471408 0.0000 BFGS: 9820 22:50:25 -465.471400 0.0000 BFGS: 9821 22:50:25 -465.471408 0.0000 BFGS: 9822 22:50:26 -465.471402 0.0000 BFGS: 9823 22:50:26 -465.471410 0.0000 BFGS: 9824 22:50:26 -465.471409 0.0000 BFGS: 9825 22:50:26 -465.471401 0.0000 BFGS: 9826 22:50:27 -465.471412 0.0000 BFGS: 9827 22:50:27 -465.471408 0.0000 BFGS: 9828 22:50:27 -465.471411 0.0000 BFGS: 9829 22:50:27 -465.471409 0.0000 BFGS: 9830 22:50:27 -465.471412 0.0000 BFGS: 9831 22:50:27 -465.471409 0.0000 BFGS: 9832 22:50:27 -465.471411 0.0000 BFGS: 9833 22:50:27 -465.471408 0.0000 BFGS: 9834 22:50:28 -465.471411 0.0000 BFGS: 9835 22:50:28 -465.471409 0.0000 BFGS: 9836 22:50:28 -465.471412 0.0000 BFGS: 9837 22:50:28 -465.471408 0.0000 BFGS: 9838 22:50:28 -465.471409 0.0000 BFGS: 9839 22:50:28 -465.471410 0.0000 BFGS: 9840 22:50:28 -465.471401 0.0000 BFGS: 9841 22:50:29 -465.471410 0.0000 BFGS: 9842 22:50:29 -465.471400 0.0000 BFGS: 9843 22:50:29 -465.471410 0.0000 BFGS: 9844 22:50:30 -465.471409 0.0000 BFGS: 9845 22:50:30 -465.471410 0.0000 BFGS: 9846 22:50:31 -465.471410 0.0000 BFGS: 9847 22:50:31 -465.471410 0.0000 BFGS: 9848 22:50:31 -465.471411 0.0000 BFGS: 9849 22:50:31 -465.471410 0.0000 BFGS: 9850 22:50:32 -465.471410 0.0000 BFGS: 9851 22:50:32 -465.471410 0.0000 BFGS: 9852 22:50:32 -465.471409 0.0000 BFGS: 9853 22:50:32 -465.471410 0.0000 BFGS: 9854 22:50:32 -465.471410 0.0000 BFGS: 9855 22:50:32 -465.471409 0.0000 BFGS: 9856 22:50:32 -465.471410 0.0000 BFGS: 9857 22:50:32 -465.471408 0.0000 BFGS: 9858 22:50:32 -465.471409 0.0000 BFGS: 9859 22:50:33 -465.471410 0.0000 BFGS: 9860 22:50:33 -465.471410 0.0000 BFGS: 9861 22:50:33 -465.471409 0.0000 BFGS: 9862 22:50:33 -465.471410 0.0000 BFGS: 9863 22:50:34 -465.471408 0.0000 BFGS: 9864 22:50:34 -465.471410 0.0000 BFGS: 9865 22:50:34 -465.471410 0.0000 BFGS: 9866 22:50:34 -465.471408 0.0000 BFGS: 9867 22:50:34 -465.471408 0.0000 BFGS: 9868 22:50:34 -465.471408 0.0000 BFGS: 9869 22:50:35 -465.471399 0.0000 BFGS: 9870 22:50:35 -465.471410 0.0000 BFGS: 9871 22:50:35 -465.471410 0.0000 BFGS: 9872 22:50:36 -465.471409 0.0000 BFGS: 9873 22:50:36 -465.471401 0.0000 BFGS: 9874 22:50:36 -465.471410 0.0000 BFGS: 9875 22:50:37 -465.471409 0.0000 BFGS: 9876 22:50:37 -465.471408 0.0000 BFGS: 9877 22:50:37 -465.471410 0.0000 BFGS: 9878 22:50:37 -465.471398 0.0000 BFGS: 9879 22:50:37 -465.471411 0.0000 BFGS: 9880 22:50:38 -465.471409 0.0000 BFGS: 9881 22:50:38 -465.471410 0.0000 BFGS: 9882 22:50:38 -465.471410 0.0000 BFGS: 9883 22:50:38 -465.471408 0.0000 BFGS: 9884 22:50:38 -465.471410 0.0000 BFGS: 9885 22:50:38 -465.471408 0.0000 BFGS: 9886 22:50:38 -465.471410 0.0000 BFGS: 9887 22:50:38 -465.471408 0.0000 BFGS: 9888 22:50:39 -465.471410 0.0000 BFGS: 9889 22:50:39 -465.471410 0.0000 BFGS: 9890 22:50:39 -465.471408 0.0000 BFGS: 9891 22:50:39 -465.471410 0.0000 BFGS: 9892 22:50:39 -465.471408 0.0000 BFGS: 9893 22:50:39 -465.471410 0.0000 BFGS: 9894 22:50:40 -465.471408 0.0000 BFGS: 9895 22:50:40 -465.471399 0.0000 BFGS: 9896 22:50:40 -465.471408 0.0000 BFGS: 9897 22:50:40 -465.471410 0.0000 BFGS: 9898 22:50:40 -465.471400 0.0000 BFGS: 9899 22:50:41 -465.471410 0.0000 BFGS: 9900 22:50:41 -465.471409 0.0000 BFGS: 9901 22:50:41 -465.471409 0.0000 BFGS: 9902 22:50:41 -465.471410 0.0000 BFGS: 9903 22:50:41 -465.471410 0.0000 BFGS: 9904 22:50:41 -465.471408 0.0000 BFGS: 9905 22:50:41 -465.471410 0.0000 BFGS: 9906 22:50:41 -465.471408 0.0000 BFGS: 9907 22:50:41 -465.471410 0.0000 BFGS: 9908 22:50:41 -465.471408 0.0000 BFGS: 9909 22:50:41 -465.471410 0.0000 BFGS: 9910 22:50:41 -465.471408 0.0000 BFGS: 9911 22:50:41 -465.471410 0.0000 BFGS: 9912 22:50:41 -465.471408 0.0000 BFGS: 9913 22:50:41 -465.471410 0.0000 BFGS: 9914 22:50:41 -465.471409 0.0000 BFGS: 9915 22:50:41 -465.471409 0.0000 BFGS: 9916 22:50:42 -465.471408 0.0000 BFGS: 9917 22:50:42 -465.471409 0.0000 BFGS: 9918 22:50:42 -465.471408 0.0000 BFGS: 9919 22:50:42 -465.471408 0.0000 BFGS: 9920 22:50:42 -465.471408 0.0000 BFGS: 9921 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0.0000 BFGS: 9947 22:50:45 -465.471409 0.0000 BFGS: 9948 22:50:45 -465.471408 0.0000 BFGS: 9949 22:50:45 -465.471409 0.0000 BFGS: 9950 22:50:45 -465.471408 0.0000 BFGS: 9951 22:50:45 -465.471407 0.0000 BFGS: 9952 22:50:45 -465.471408 0.0000 BFGS: 9953 22:50:46 -465.471409 0.0000 BFGS: 9954 22:50:46 -465.471408 0.0000 BFGS: 9955 22:50:46 -465.471408 0.0000 BFGS: 9956 22:50:46 -465.471410 0.0000 BFGS: 9957 22:50:46 -465.471409 0.0000 BFGS: 9958 22:50:46 -465.471408 0.0000 BFGS: 9959 22:50:46 -465.471410 0.0000 BFGS: 9960 22:50:46 -465.471408 0.0000 BFGS: 9961 22:50:46 -465.471409 0.0000 BFGS: 9962 22:50:46 -465.471408 0.0000 BFGS: 9963 22:50:46 -465.471400 0.0000 BFGS: 9964 22:50:46 -465.471410 0.0000 BFGS: 9965 22:50:46 -465.471409 0.0000 BFGS: 9966 22:50:46 -465.471409 0.0000 BFGS: 9967 22:50:46 -465.471408 0.0000 BFGS: 9968 22:50:46 -465.471410 0.0000 BFGS: 9969 22:50:47 -465.471408 0.0000 BFGS: 9970 22:50:47 -465.471409 0.0000 BFGS: 9971 22:50:47 -465.471408 0.0000 BFGS: 9972 22:50:47 -465.471400 0.0000 BFGS: 9973 22:50:47 -465.471410 0.0000 BFGS: 9974 22:50:47 -465.471410 0.0000 BFGS: 9975 22:50:47 -465.471410 0.0000 BFGS: 9976 22:50:47 -465.471408 0.0000 BFGS: 9977 22:50:47 -465.471409 0.0000 BFGS: 9978 22:50:47 -465.471408 0.0000 BFGS: 9979 22:50:47 -465.471400 0.0000 BFGS: 9980 22:50:47 -465.471410 0.0000 BFGS: 9981 22:50:47 -465.471410 0.0000 BFGS: 9982 22:50:47 -465.471409 0.0000 BFGS: 9983 22:50:47 -465.471410 0.0000 BFGS: 9984 22:50:48 -465.471408 0.0000 BFGS: 9985 22:50:48 -465.471399 0.0000 BFGS: 9986 22:50:48 -465.471410 0.0000 BFGS: 9987 22:50:48 -465.471410 0.0000 BFGS: 9988 22:50:48 -465.471409 0.0000 BFGS: 9989 22:50:48 -465.471401 0.0000 BFGS: 9990 22:50:48 -465.471401 0.0000 BFGS: 9991 22:50:48 -465.471409 0.0000 BFGS: 9992 22:50:48 -465.471409 0.0000 BFGS: 9993 22:50:49 -465.471408 0.0000 BFGS: 9994 22:50:49 -465.471409 0.0000 BFGS: 9995 22:50:49 -465.471408 0.0000 BFGS: 9996 22:50:49 -465.471409 0.0000 BFGS: 9997 22:50:49 -465.471410 0.0000 BFGS: 9998 22:50:49 -465.471410 0.0000 BFGS: 9999 22:50:49 -465.471408 0.0000 BFGS: 10000 22:50:49 -465.471408 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.140842046580016e-07 eV/Angstrom Maximum stress component: 8.4807597409313e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.86856134e-01 2.35235722e-36 1.54074396e-33] [7.13143866e-01 0.00000000e+00 5.00000000e-01] [7.86856134e-01 5.00000000e-01 1.54074396e-33] [2.13143866e-01 5.00000000e-01 5.00000000e-01] [2.35764617e-36 8.89092969e-01 2.50000000e-01] [0.00000000e+00 1.10907031e-01 7.50000000e-01] [5.00000000e-01 3.89092969e-01 2.50000000e-01] [5.00000000e-01 6.10907031e-01 7.50000000e-01] [6.93251366e-01 2.18332904e-01 9.11400951e-01] [3.06748634e-01 7.81667096e-01 4.11400951e-01] [3.06748634e-01 2.18332904e-01 5.88599049e-01] [6.93251366e-01 7.81667096e-01 8.85990488e-02] [1.93251366e-01 7.18332904e-01 9.11400951e-01] [8.06748634e-01 2.81667096e-01 4.11400951e-01] [8.06748634e-01 7.18332904e-01 5.88599049e-01] [1.93251366e-01 2.81667096e-01 8.85990488e-02] [7.95191236e-01 1.50829478e-01 6.46115189e-01] [2.04808764e-01 8.49170522e-01 1.46115189e-01] [2.04808764e-01 1.50829478e-01 8.53884811e-01] [7.95191236e-01 8.49170522e-01 3.53884811e-01] [2.95191236e-01 6.50829478e-01 6.46115189e-01] [7.04808764e-01 3.49170522e-01 1.46115189e-01] [7.04808764e-01 6.50829478e-01 8.53884811e-01] [2.95191236e-01 3.49170522e-01 3.53884811e-01]] cellpar = Cell([7.248147320941804, 8.65794219104936, 4.854377029820793]) forces = [[ 2.11438909e-07 0.00000000e+00 4.30810679e-30] [-2.11438909e-07 0.00000000e+00 0.00000000e+00] [ 2.11438909e-07 0.00000000e+00 0.00000000e+00] [-2.11438909e-07 -3.41495606e-30 -1.25653115e-30] [ 0.00000000e+00 -3.31240868e-07 0.00000000e+00] [ 0.00000000e+00 3.31240868e-07 0.00000000e+00] [ 0.00000000e+00 -3.31240868e-07 0.00000000e+00] [ 0.00000000e+00 3.31240868e-07 0.00000000e+00] [ 2.26170810e-08 7.87284854e-08 3.17217917e-07] [-2.26170810e-08 -7.87284854e-08 3.17217917e-07] [-2.26170810e-08 7.87284854e-08 -3.17217917e-07] [ 2.26170810e-08 -7.87284854e-08 -3.17217917e-07] [ 2.26170810e-08 7.87284854e-08 3.17217917e-07] [-2.26170810e-08 -7.87284854e-08 3.17217917e-07] [-2.26170810e-08 7.87284854e-08 -3.17217917e-07] [ 2.26170810e-08 -7.87284854e-08 -3.17217917e-07] [-1.69604149e-07 -9.14084205e-07 2.94276122e-07] [ 1.69604149e-07 9.14084205e-07 2.94276122e-07] [ 1.69604149e-07 -9.14084205e-07 -2.94276122e-07] [-1.69604149e-07 9.14084205e-07 -2.94276122e-07] [-1.69604149e-07 -9.14084205e-07 2.94276122e-07] [ 1.69604149e-07 9.14084205e-07 2.94276122e-07] [ 1.69604149e-07 -9.14084205e-07 -2.94276122e-07] [-1.69604149e-07 9.14084205e-07 -2.94276122e-07]] stress = [1.86467572e-08 8.48075974e-08 5.08674066e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.39464200518366 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.59667279 0. 0. ] [0. 0.67012044 0.25 ] [0.63011104 0.25779259 0.54450889] [0.4179273 0.16722448 0.43746944]] spacegroup = 20 cell = [[5.0819, 0, 0], [0, 9.134, 0], [0, 0, 8.3232]] ========================================= Step Time Energy fmax BFGS: 0 22:50:54 -464.574616 1.0332 BFGS: 1 22:50:54 -464.721511 0.7900 BFGS: 2 22:50:54 -464.935988 0.3368 BFGS: 3 22:50:54 -464.949347 0.2787 BFGS: 4 22:50:55 -464.968598 0.1810 BFGS: 5 22:50:55 -464.973711 0.1618 BFGS: 6 22:50:55 -464.978746 0.1541 BFGS: 7 22:50:55 -464.982390 0.1479 BFGS: 8 22:50:55 -464.986495 0.1286 BFGS: 9 22:50:56 -464.988939 0.1021 BFGS: 10 22:50:56 -464.990455 0.0854 BFGS: 11 22:50:56 -464.991764 0.0793 BFGS: 12 22:50:56 -464.993690 0.0859 BFGS: 13 22:50:57 -464.998842 0.0713 BFGS: 14 22:50:57 -465.000069 0.0573 BFGS: 15 22:50:57 -465.000920 0.0647 BFGS: 16 22:50:57 -465.003753 0.0786 BFGS: 17 22:50:57 -465.007142 0.1495 BFGS: 18 22:50:57 -465.013448 0.2105 BFGS: 19 22:50:57 -465.017651 0.2412 BFGS: 20 22:50:58 -465.023823 0.2527 BFGS: 21 22:50:58 -465.029628 0.2504 BFGS: 22 22:50:59 -465.036384 0.2359 BFGS: 23 22:50:59 -465.043103 0.2103 BFGS: 24 22:50:59 -465.049949 0.1724 BFGS: 25 22:50:59 -465.055165 0.1191 BFGS: 26 22:51:00 -465.059087 0.1146 BFGS: 27 22:51:00 -465.059708 0.1189 BFGS: 28 22:51:00 -465.060414 0.1186 BFGS: 29 22:51:01 -465.062808 0.1158 BFGS: 30 22:51:01 -465.065378 0.1389 BFGS: 31 22:51:01 -465.070089 0.1848 BFGS: 32 22:51:01 -465.076232 0.2008 BFGS: 33 22:51:01 -465.081501 0.2001 BFGS: 34 22:51:02 -465.087811 0.1879 BFGS: 35 22:51:02 -465.093347 0.1695 BFGS: 36 22:51:02 -465.099098 0.1446 BFGS: 37 22:51:02 -465.105868 0.1171 BFGS: 38 22:51:03 -465.109244 0.0865 BFGS: 39 22:51:03 -465.111699 0.0557 BFGS: 40 22:51:04 -465.114542 0.0258 BFGS: 41 22:51:04 -465.116070 0.0288 BFGS: 42 22:51:05 -465.116149 0.0140 BFGS: 43 22:51:05 -465.116217 0.0175 BFGS: 44 22:51:05 -465.116255 0.0183 BFGS: 45 22:51:06 -465.116349 0.0175 BFGS: 46 22:51:06 -465.116459 0.0145 BFGS: 47 22:51:06 -465.116597 0.0139 BFGS: 48 22:51:06 -465.116731 0.0131 BFGS: 49 22:51:07 -465.116871 0.0055 BFGS: 50 22:51:07 -465.116890 0.0044 BFGS: 51 22:51:07 -465.116875 0.0032 BFGS: 52 22:51:08 -465.116871 0.0028 BFGS: 53 22:51:09 -465.116872 0.0022 BFGS: 54 22:51:09 -465.116877 0.0022 BFGS: 55 22:51:09 -465.116928 0.0020 BFGS: 56 22:51:09 -465.116929 0.0029 BFGS: 57 22:51:10 -465.116927 0.0033 BFGS: 58 22:51:10 -465.116959 0.0021 BFGS: 59 22:51:10 -465.116963 0.0006 BFGS: 60 22:51:10 -465.116958 0.0001 BFGS: 61 22:51:11 -465.116967 0.0000 BFGS: 62 22:51:11 -465.116966 0.0000 BFGS: 63 22:51:11 -465.116990 0.0000 BFGS: 64 22:51:11 -465.116958 0.0000 BFGS: 65 22:51:11 -465.116953 0.0000 BFGS: 66 22:51:11 -465.116963 0.0000 BFGS: 67 22:51:11 -465.116956 0.0000 BFGS: 68 22:51:11 -465.116960 0.0000 BFGS: 69 22:51:12 -465.116964 0.0000 BFGS: 70 22:51:12 -465.116961 0.0000 BFGS: 71 22:51:12 -465.116962 0.0000 BFGS: 72 22:51:12 -465.116963 0.0000 BFGS: 73 22:51:13 -465.116959 0.0000 BFGS: 74 22:51:13 -465.116958 0.0000 BFGS: 75 22:51:13 -465.116963 0.0000 BFGS: 76 22:51:13 -465.116961 0.0000 BFGS: 77 22:51:14 -465.116961 0.0000 BFGS: 78 22:51:14 -465.116960 0.0000 BFGS: 79 22:51:14 -465.116964 0.0000 BFGS: 80 22:51:15 -465.116958 0.0000 BFGS: 81 22:51:15 -465.116956 0.0000 BFGS: 82 22:51:15 -465.116966 0.0000 BFGS: 83 22:51:15 -465.116960 0.0001 BFGS: 84 22:51:16 -465.116953 0.0000 BFGS: 85 22:51:16 -465.116968 0.0000 BFGS: 86 22:51:17 -465.116956 0.0000 BFGS: 87 22:51:17 -465.116957 0.0000 BFGS: 88 22:51:17 -465.116964 0.0000 BFGS: 89 22:51:18 -465.116955 0.0000 BFGS: 90 22:51:18 -465.116962 0.0000 BFGS: 91 22:51:18 -465.116957 0.0000 BFGS: 92 22:51:18 -465.116962 0.0000 BFGS: 93 22:51:18 -465.116973 0.0000 BFGS: 94 22:51:18 -465.116971 0.0001 BFGS: 95 22:51:19 -465.116956 0.0000 BFGS: 96 22:51:19 -465.116957 0.0000 BFGS: 97 22:51:19 -465.116961 0.0000 BFGS: 98 22:51:20 -465.116973 0.0000 BFGS: 99 22:51:20 -465.116957 0.0000 BFGS: 100 22:51:20 -465.116973 0.0000 BFGS: 101 22:51:20 -465.116973 0.0000 BFGS: 102 22:51:20 -465.116957 0.0000 BFGS: 103 22:51:20 -465.116961 0.0000 BFGS: 104 22:51:21 -465.116958 0.0000 BFGS: 105 22:51:21 -465.116974 0.0000 BFGS: 106 22:51:21 -465.116959 0.0000 BFGS: 107 22:51:21 -465.116959 0.0000 BFGS: 108 22:51:21 -465.116952 0.0001 BFGS: 109 22:51:22 -465.116971 0.0000 BFGS: 110 22:51:22 -465.116968 0.0000 BFGS: 111 22:51:22 -465.116960 0.0000 BFGS: 112 22:51:22 -465.116988 0.0000 BFGS: 113 22:51:22 -465.116956 0.0001 BFGS: 114 22:51:22 -465.116958 0.0000 BFGS: 115 22:51:23 -465.116959 0.0000 BFGS: 116 22:51:23 -465.116965 0.0000 BFGS: 117 22:51:23 -465.116966 0.0000 BFGS: 118 22:51:24 -465.116968 0.0000 BFGS: 119 22:51:24 -465.116975 0.0001 BFGS: 120 22:51:25 -465.116952 0.0000 BFGS: 121 22:51:25 -465.116960 0.0000 BFGS: 122 22:51:25 -465.116966 0.0000 BFGS: 123 22:51:26 -465.116966 0.0000 BFGS: 124 22:51:26 -465.116970 0.0000 BFGS: 125 22:51:26 -465.116968 0.0000 BFGS: 126 22:51:26 -465.116968 0.0000 BFGS: 127 22:51:26 -465.116968 0.0000 BFGS: 128 22:51:27 -465.116985 0.0000 BFGS: 129 22:51:27 -465.116963 0.0000 BFGS: 130 22:51:27 -465.116969 0.0000 BFGS: 131 22:51:27 -465.116966 0.0000 BFGS: 132 22:51:27 -465.116968 0.0000 BFGS: 133 22:51:27 -465.116985 0.0000 BFGS: 134 22:51:27 -465.116964 0.0000 BFGS: 135 22:51:28 -465.116965 0.0000 BFGS: 136 22:51:28 -465.116970 0.0000 BFGS: 137 22:51:28 -465.116965 0.0000 BFGS: 138 22:51:28 -465.116968 0.0000 BFGS: 139 22:51:28 -465.116983 0.0000 BFGS: 140 22:51:28 -465.116962 0.0000 BFGS: 141 22:51:28 -465.116968 0.0000 BFGS: 142 22:51:29 -465.116968 0.0000 BFGS: 143 22:51:29 -465.116968 0.0000 BFGS: 144 22:51:29 -465.116968 0.0000 BFGS: 145 22:51:29 -465.116968 0.0000 BFGS: 146 22:51:30 -465.116968 0.0000 BFGS: 147 22:51:30 -465.116967 0.0000 BFGS: 148 22:51:30 -465.116984 0.0000 BFGS: 149 22:51:30 -465.116959 0.0001 BFGS: 150 22:51:30 -465.116959 0.0000 BFGS: 151 22:51:30 -465.116967 0.0000 BFGS: 152 22:51:30 -465.116979 0.0000 BFGS: 153 22:51:31 -465.116969 0.0000 BFGS: 154 22:51:31 -465.116984 0.0000 BFGS: 155 22:51:31 -465.116962 0.0000 BFGS: 156 22:51:31 -465.116970 0.0000 BFGS: 157 22:51:32 -465.116969 0.0000 BFGS: 158 22:51:33 -465.116969 0.0000 BFGS: 159 22:51:33 -465.116967 0.0000 BFGS: 160 22:51:33 -465.116969 0.0000 BFGS: 161 22:51:33 -465.116969 0.0000 BFGS: 162 22:51:34 -465.116969 0.0000 BFGS: 163 22:51:34 -465.116967 0.0000 BFGS: 164 22:51:34 -465.116969 0.0000 BFGS: 165 22:51:35 -465.116969 0.0000 BFGS: 166 22:51:35 -465.116967 0.0000 BFGS: 167 22:51:35 -465.116970 0.0000 BFGS: 168 22:51:36 -465.116966 0.0000 BFGS: 169 22:51:37 -465.116969 0.0000 BFGS: 170 22:51:37 -465.116969 0.0000 BFGS: 171 22:51:37 -465.116985 0.0000 BFGS: 172 22:51:37 -465.116961 0.0000 BFGS: 173 22:51:38 -465.116969 0.0000 BFGS: 174 22:51:38 -465.116968 0.0000 BFGS: 175 22:51:38 -465.116969 0.0000 BFGS: 176 22:51:38 -465.116966 0.0000 BFGS: 177 22:51:38 -465.116971 0.0000 BFGS: 178 22:51:39 -465.116966 0.0000 BFGS: 179 22:51:39 -465.116969 0.0000 BFGS: 180 22:51:39 -465.116969 0.0000 BFGS: 181 22:51:39 -465.116969 0.0000 BFGS: 182 22:51:39 -465.116968 0.0000 BFGS: 183 22:51:39 -465.116969 0.0000 BFGS: 184 22:51:40 -465.116968 0.0000 BFGS: 185 22:51:40 -465.116968 0.0000 BFGS: 186 22:51:40 -465.116960 0.0001 BFGS: 187 22:51:40 -465.116962 0.0000 BFGS: 188 22:51:40 -465.116964 0.0000 BFGS: 189 22:51:41 -465.116959 0.0000 BFGS: 190 22:51:41 -465.116961 0.0000 BFGS: 191 22:51:41 -465.116970 0.0000 BFGS: 192 22:51:41 -465.116969 0.0000 BFGS: 193 22:51:41 -465.116971 0.0000 BFGS: 194 22:51:42 -465.116966 0.0000 BFGS: 195 22:51:42 -465.116966 0.0000 BFGS: 196 22:51:42 -465.116968 0.0000 BFGS: 197 22:51:43 -465.116969 0.0000 BFGS: 198 22:51:43 -465.116969 0.0000 BFGS: 199 22:51:43 -465.116963 0.0001 BFGS: 200 22:51:44 -465.116961 0.0000 BFGS: 201 22:51:44 -465.116961 0.0000 BFGS: 202 22:51:44 -465.116972 0.0000 BFGS: 203 22:51:44 -465.116972 0.0000 BFGS: 204 22:51:45 -465.116970 0.0000 BFGS: 205 22:51:45 -465.116966 0.0000 BFGS: 206 22:51:45 -465.116963 0.0001 BFGS: 207 22:51:46 -465.116980 0.0000 BFGS: 208 22:51:46 -465.116964 0.0000 BFGS: 209 22:51:46 -465.116960 0.0000 BFGS: 210 22:51:46 -465.116969 0.0000 BFGS: 211 22:51:46 -465.116969 0.0000 BFGS: 212 22:51:47 -465.116967 0.0000 BFGS: 213 22:51:47 -465.116968 0.0000 BFGS: 214 22:51:47 -465.116967 0.0000 BFGS: 215 22:51:48 -465.116969 0.0000 BFGS: 216 22:51:48 -465.116967 0.0000 BFGS: 217 22:51:48 -465.116966 0.0000 BFGS: 218 22:51:48 -465.116968 0.0000 BFGS: 219 22:51:48 -465.116969 0.0000 BFGS: 220 22:51:49 -465.116966 0.0000 BFGS: 221 22:51:49 -465.116966 0.0000 BFGS: 222 22:51:50 -465.116985 0.0000 BFGS: 223 22:51:50 -465.116964 0.0000 BFGS: 224 22:51:51 -465.116969 0.0000 BFGS: 225 22:51:51 -465.116969 0.0000 BFGS: 226 22:51:51 -465.116970 0.0000 BFGS: 227 22:51:51 -465.116965 0.0000 BFGS: 228 22:51:51 -465.116968 0.0000 BFGS: 229 22:51:52 -465.116964 0.0001 BFGS: 230 22:51:52 -465.116963 0.0000 BFGS: 231 22:51:52 -465.116969 0.0000 BFGS: 232 22:51:53 -465.116968 0.0000 BFGS: 233 22:51:53 -465.116968 0.0000 BFGS: 234 22:51:53 -465.116969 0.0000 BFGS: 235 22:51:53 -465.116968 0.0000 BFGS: 236 22:51:53 -465.116970 0.0000 BFGS: 237 22:51:54 -465.116968 0.0000 BFGS: 238 22:51:54 -465.116969 0.0000 BFGS: 239 22:51:54 -465.116970 0.0000 BFGS: 240 22:51:54 -465.116967 0.0000 BFGS: 241 22:51:55 -465.116970 0.0000 BFGS: 242 22:51:55 -465.116969 0.0000 BFGS: 243 22:51:55 -465.116963 0.0001 BFGS: 244 22:51:56 -465.116969 0.0000 BFGS: 245 22:51:56 -465.116968 0.0000 BFGS: 246 22:51:56 -465.116969 0.0000 BFGS: 247 22:51:56 -465.116969 0.0000 BFGS: 248 22:51:57 -465.116968 0.0000 BFGS: 249 22:51:57 -465.116964 0.0001 BFGS: 250 22:51:57 -465.116968 0.0000 BFGS: 251 22:51:57 -465.116969 0.0000 BFGS: 252 22:51:57 -465.116969 0.0000 BFGS: 253 22:51:57 -465.116968 0.0000 BFGS: 254 22:51:57 -465.116970 0.0000 BFGS: 255 22:51:57 -465.116968 0.0000 BFGS: 256 22:51:57 -465.116964 0.0001 BFGS: 257 22:51:58 -465.116968 0.0000 BFGS: 258 22:51:58 -465.116986 0.0000 BFGS: 259 22:51:58 -465.116963 0.0000 BFGS: 260 22:51:58 -465.116968 0.0000 BFGS: 261 22:51:59 -465.116969 0.0000 BFGS: 262 22:51:59 -465.116969 0.0000 BFGS: 263 22:52:00 -465.116968 0.0000 BFGS: 264 22:52:00 -465.116970 0.0000 BFGS: 265 22:52:00 -465.116970 0.0000 BFGS: 266 22:52:00 -465.116985 0.0000 BFGS: 267 22:52:01 -465.116961 0.0000 BFGS: 268 22:52:01 -465.116970 0.0000 BFGS: 269 22:52:01 -465.116968 0.0000 BFGS: 270 22:52:01 -465.116965 0.0001 BFGS: 271 22:52:01 -465.116963 0.0000 BFGS: 272 22:52:01 -465.116969 0.0000 BFGS: 273 22:52:01 -465.116969 0.0000 BFGS: 274 22:52:01 -465.116968 0.0000 BFGS: 275 22:52:02 -465.116985 0.0000 BFGS: 276 22:52:02 -465.116962 0.0000 BFGS: 277 22:52:02 -465.116969 0.0000 BFGS: 278 22:52:02 -465.116970 0.0000 BFGS: 279 22:52:02 -465.116968 0.0000 BFGS: 280 22:52:02 -465.116986 0.0000 BFGS: 281 22:52:03 -465.116961 0.0000 BFGS: 282 22:52:03 -465.116969 0.0000 BFGS: 283 22:52:03 -465.116970 0.0000 BFGS: 284 22:52:03 -465.116968 0.0000 BFGS: 285 22:52:03 -465.116968 0.0000 BFGS: 286 22:52:04 -465.116968 0.0000 BFGS: 287 22:52:04 -465.116970 0.0000 BFGS: 288 22:52:04 -465.116968 0.0000 BFGS: 289 22:52:04 -465.116968 0.0000 BFGS: 290 22:52:04 -465.116968 0.0000 BFGS: 291 22:52:04 -465.116969 0.0000 BFGS: 292 22:52:04 -465.116969 0.0000 BFGS: 293 22:52:04 -465.116985 0.0000 BFGS: 294 22:52:04 -465.116968 0.0000 BFGS: 295 22:52:04 -465.116968 0.0000 BFGS: 296 22:52:04 -465.116969 0.0000 BFGS: 297 22:52:04 -465.116969 0.0000 BFGS: 298 22:52:04 -465.116968 0.0000 BFGS: 299 22:52:04 -465.116968 0.0000 BFGS: 300 22:52:05 -465.116969 0.0000 BFGS: 301 22:52:05 -465.116985 0.0000 BFGS: 302 22:52:05 -465.116962 0.0000 BFGS: 303 22:52:05 -465.116969 0.0000 BFGS: 304 22:52:05 -465.116969 0.0000 BFGS: 305 22:52:05 -465.116968 0.0000 BFGS: 306 22:52:06 -465.116969 0.0000 BFGS: 307 22:52:06 -465.116970 0.0000 BFGS: 308 22:52:06 -465.116968 0.0000 BFGS: 309 22:52:06 -465.116985 0.0000 BFGS: 310 22:52:06 -465.116968 0.0000 BFGS: 311 22:52:06 -465.116968 0.0000 BFGS: 312 22:52:06 -465.116969 0.0000 BFGS: 313 22:52:07 -465.116969 0.0000 BFGS: 314 22:52:07 -465.116968 0.0000 BFGS: 315 22:52:07 -465.116969 0.0000 BFGS: 316 22:52:07 -465.116969 0.0000 BFGS: 317 22:52:07 -465.116968 0.0000 BFGS: 318 22:52:07 -465.116968 0.0000 BFGS: 319 22:52:08 -465.116968 0.0000 BFGS: 320 22:52:08 -465.116969 0.0000 BFGS: 321 22:52:08 -465.116968 0.0000 BFGS: 322 22:52:08 -465.116968 0.0000 BFGS: 323 22:52:08 -465.116968 0.0000 BFGS: 324 22:52:08 -465.116986 0.0000 BFGS: 325 22:52:08 -465.116967 0.0000 BFGS: 326 22:52:09 -465.116969 0.0000 BFGS: 327 22:52:09 -465.116969 0.0000 BFGS: 328 22:52:09 -465.116968 0.0000 BFGS: 329 22:52:09 -465.116968 0.0000 BFGS: 330 22:52:09 -465.116964 0.0001 BFGS: 331 22:52:09 -465.116969 0.0000 BFGS: 332 22:52:09 -465.116969 0.0000 BFGS: 333 22:52:10 -465.116969 0.0000 BFGS: 334 22:52:10 -465.116969 0.0000 BFGS: 335 22:52:10 -465.116969 0.0000 BFGS: 336 22:52:10 -465.116968 0.0000 BFGS: 337 22:52:10 -465.116987 0.0000 BFGS: 338 22:52:11 -465.116962 0.0000 BFGS: 339 22:52:11 -465.116968 0.0000 BFGS: 340 22:52:11 -465.116970 0.0000 BFGS: 341 22:52:11 -465.116968 0.0000 BFGS: 342 22:52:11 -465.116969 0.0000 BFGS: 343 22:52:11 -465.116968 0.0000 BFGS: 344 22:52:11 -465.116968 0.0000 BFGS: 345 22:52:11 -465.116968 0.0000 BFGS: 346 22:52:11 -465.116969 0.0000 BFGS: 347 22:52:12 -465.116969 0.0000 BFGS: 348 22:52:12 -465.116969 0.0000 BFGS: 349 22:52:12 -465.116985 0.0000 BFGS: 350 22:52:12 -465.116962 0.0000 BFGS: 351 22:52:12 -465.116968 0.0000 BFGS: 352 22:52:12 -465.116968 0.0000 BFGS: 353 22:52:12 -465.116987 0.0000 BFGS: 354 22:52:12 -465.116978 0.0000 BFGS: 355 22:52:12 -465.116963 0.0001 BFGS: 356 22:52:13 -465.116968 0.0000 BFGS: 357 22:52:13 -465.116969 0.0000 BFGS: 358 22:52:13 -465.116969 0.0000 BFGS: 359 22:52:14 -465.116969 0.0000 BFGS: 360 22:52:14 -465.116968 0.0000 BFGS: 361 22:52:14 -465.116970 0.0000 BFGS: 362 22:52:15 -465.116968 0.0000 BFGS: 363 22:52:15 -465.116964 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23:06:42 -465.116973 0.0000 BFGS: 9769 23:06:42 -465.116958 0.0000 BFGS: 9770 23:06:42 -465.116956 0.0000 BFGS: 9771 23:06:42 -465.116956 0.0000 BFGS: 9772 23:06:42 -465.116973 0.0000 BFGS: 9773 23:06:42 -465.116957 0.0000 BFGS: 9774 23:06:42 -465.116956 0.0000 BFGS: 9775 23:06:43 -465.116956 0.0000 BFGS: 9776 23:06:43 -465.116956 0.0000 BFGS: 9777 23:06:43 -465.116957 0.0000 BFGS: 9778 23:06:43 -465.116957 0.0000 BFGS: 9779 23:06:43 -465.116957 0.0000 BFGS: 9780 23:06:43 -465.116957 0.0000 BFGS: 9781 23:06:43 -465.116957 0.0000 BFGS: 9782 23:06:43 -465.116957 0.0000 BFGS: 9783 23:06:43 -465.116974 0.0000 BFGS: 9784 23:06:43 -465.116958 0.0000 BFGS: 9785 23:06:43 -465.116951 0.0001 BFGS: 9786 23:06:43 -465.116956 0.0000 BFGS: 9787 23:06:44 -465.116957 0.0000 BFGS: 9788 23:06:44 -465.116956 0.0000 BFGS: 9789 23:06:44 -465.116973 0.0000 BFGS: 9790 23:06:44 -465.116959 0.0000 BFGS: 9791 23:06:44 -465.116956 0.0000 BFGS: 9792 23:06:44 -465.116957 0.0000 BFGS: 9793 23:06:44 -465.116957 0.0000 BFGS: 9794 23:06:44 -465.116957 0.0000 BFGS: 9795 23:06:44 -465.116957 0.0000 BFGS: 9796 23:06:44 -465.116957 0.0000 BFGS: 9797 23:06:44 -465.116957 0.0000 BFGS: 9798 23:06:44 -465.116957 0.0000 BFGS: 9799 23:06:44 -465.116957 0.0000 BFGS: 9800 23:06:44 -465.116957 0.0000 BFGS: 9801 23:06:44 -465.116957 0.0000 BFGS: 9802 23:06:45 -465.116974 0.0000 BFGS: 9803 23:06:45 -465.116975 0.0000 BFGS: 9804 23:06:45 -465.116957 0.0000 BFGS: 9805 23:06:45 -465.116956 0.0000 BFGS: 9806 23:06:45 -465.116957 0.0000 BFGS: 9807 23:06:45 -465.116973 0.0000 BFGS: 9808 23:06:45 -465.116957 0.0000 BFGS: 9809 23:06:45 -465.116956 0.0000 BFGS: 9810 23:06:45 -465.116956 0.0000 BFGS: 9811 23:06:45 -465.116956 0.0000 BFGS: 9812 23:06:45 -465.116956 0.0000 BFGS: 9813 23:06:45 -465.116956 0.0000 BFGS: 9814 23:06:45 -465.116956 0.0000 BFGS: 9815 23:06:45 -465.116973 0.0000 BFGS: 9816 23:06:45 -465.116956 0.0000 BFGS: 9817 23:06:45 -465.116956 0.0000 BFGS: 9818 23:06:45 -465.116956 0.0000 BFGS: 9819 23:06:45 -465.116956 0.0000 BFGS: 9820 23:06:46 -465.116951 0.0001 BFGS: 9821 23:06:46 -465.116956 0.0000 BFGS: 9822 23:06:46 -465.116957 0.0000 BFGS: 9823 23:06:46 -465.116957 0.0000 BFGS: 9824 23:06:46 -465.116974 0.0000 BFGS: 9825 23:06:46 -465.116957 0.0000 BFGS: 9826 23:06:46 -465.116957 0.0000 BFGS: 9827 23:06:46 -465.116958 0.0000 BFGS: 9828 23:06:46 -465.116957 0.0000 BFGS: 9829 23:06:46 -465.116957 0.0000 BFGS: 9830 23:06:46 -465.116957 0.0000 BFGS: 9831 23:06:46 -465.116957 0.0000 BFGS: 9832 23:06:46 -465.116957 0.0000 BFGS: 9833 23:06:46 -465.116957 0.0000 BFGS: 9834 23:06:46 -465.116974 0.0000 BFGS: 9835 23:06:46 -465.116975 0.0000 BFGS: 9836 23:06:46 -465.116956 0.0000 BFGS: 9837 23:06:46 -465.116974 0.0000 BFGS: 9838 23:06:47 -465.116956 0.0000 BFGS: 9839 23:06:47 -465.116973 0.0000 BFGS: 9840 23:06:47 -465.116957 0.0000 BFGS: 9841 23:06:47 -465.116973 0.0000 BFGS: 9842 23:06:47 -465.116950 0.0001 BFGS: 9843 23:06:47 -465.116956 0.0000 BFGS: 9844 23:06:47 -465.116973 0.0000 BFGS: 9845 23:06:47 -465.116958 0.0000 BFGS: 9846 23:06:47 -465.116956 0.0000 BFGS: 9847 23:06:47 -465.116956 0.0000 BFGS: 9848 23:06:47 -465.116956 0.0000 BFGS: 9849 23:06:47 -465.116957 0.0000 BFGS: 9850 23:06:47 -465.116957 0.0000 BFGS: 9851 23:06:47 -465.116957 0.0000 BFGS: 9852 23:06:47 -465.116957 0.0000 BFGS: 9853 23:06:47 -465.116957 0.0000 BFGS: 9854 23:06:47 -465.116957 0.0000 BFGS: 9855 23:06:48 -465.116957 0.0000 BFGS: 9856 23:06:48 -465.116957 0.0000 BFGS: 9857 23:06:48 -465.116957 0.0000 BFGS: 9858 23:06:48 -465.116957 0.0000 BFGS: 9859 23:06:48 -465.116957 0.0000 BFGS: 9860 23:06:48 -465.116957 0.0000 BFGS: 9861 23:06:48 -465.116957 0.0000 BFGS: 9862 23:06:48 -465.116956 0.0000 BFGS: 9863 23:06:48 -465.116957 0.0000 BFGS: 9864 23:06:48 -465.116957 0.0000 BFGS: 9865 23:06:48 -465.116957 0.0000 BFGS: 9866 23:06:48 -465.116952 0.0001 BFGS: 9867 23:06:48 -465.116956 0.0000 BFGS: 9868 23:06:48 -465.116957 0.0000 BFGS: 9869 23:06:48 -465.116956 0.0000 BFGS: 9870 23:06:48 -465.116956 0.0000 BFGS: 9871 23:06:49 -465.116956 0.0000 BFGS: 9872 23:06:49 -465.116974 0.0000 BFGS: 9873 23:06:49 -465.116975 0.0000 BFGS: 9874 23:06:49 -465.116958 0.0000 BFGS: 9875 23:06:49 -465.116956 0.0000 BFGS: 9876 23:06:49 -465.116956 0.0000 BFGS: 9877 23:06:49 -465.116956 0.0000 BFGS: 9878 23:06:49 -465.116974 0.0000 BFGS: 9879 23:06:49 -465.116958 0.0000 BFGS: 9880 23:06:49 -465.116956 0.0000 BFGS: 9881 23:06:49 -465.116956 0.0000 BFGS: 9882 23:06:49 -465.116957 0.0000 BFGS: 9883 23:06:49 -465.116956 0.0000 BFGS: 9884 23:06:50 -465.116957 0.0000 BFGS: 9885 23:06:50 -465.116957 0.0000 BFGS: 9886 23:06:50 -465.116957 0.0000 BFGS: 9887 23:06:50 -465.116957 0.0000 BFGS: 9888 23:06:50 -465.116957 0.0000 BFGS: 9889 23:06:50 -465.116957 0.0000 BFGS: 9890 23:06:50 -465.116952 0.0001 BFGS: 9891 23:06:50 -465.116956 0.0000 BFGS: 9892 23:06:50 -465.116957 0.0000 BFGS: 9893 23:06:50 -465.116956 0.0000 BFGS: 9894 23:06:50 -465.116956 0.0000 BFGS: 9895 23:06:50 -465.116956 0.0000 BFGS: 9896 23:06:50 -465.116957 0.0000 BFGS: 9897 23:06:50 -465.116958 0.0000 BFGS: 9898 23:06:50 -465.116957 0.0000 BFGS: 9899 23:06:51 -465.116957 0.0000 BFGS: 9900 23:06:51 -465.116957 0.0000 BFGS: 9901 23:06:51 -465.116957 0.0000 BFGS: 9902 23:06:51 -465.116957 0.0000 BFGS: 9903 23:06:51 -465.116957 0.0000 BFGS: 9904 23:06:51 -465.116957 0.0000 BFGS: 9905 23:06:51 -465.116958 0.0000 BFGS: 9906 23:06:51 -465.116957 0.0000 BFGS: 9907 23:06:51 -465.116952 0.0001 BFGS: 9908 23:06:52 -465.116957 0.0000 BFGS: 9909 23:06:52 -465.116957 0.0000 BFGS: 9910 23:06:52 -465.116956 0.0000 BFGS: 9911 23:06:52 -465.116957 0.0000 BFGS: 9912 23:06:52 -465.116956 0.0000 BFGS: 9913 23:06:52 -465.116973 0.0000 BFGS: 9914 23:06:52 -465.116958 0.0000 BFGS: 9915 23:06:52 -465.116957 0.0000 BFGS: 9916 23:06:52 -465.116957 0.0000 BFGS: 9917 23:06:52 -465.116958 0.0000 BFGS: 9918 23:06:52 -465.116957 0.0000 BFGS: 9919 23:06:52 -465.116957 0.0000 BFGS: 9920 23:06:53 -465.116957 0.0000 BFGS: 9921 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0.0000 BFGS: 9947 23:06:54 -465.116957 0.0000 BFGS: 9948 23:06:54 -465.116957 0.0000 BFGS: 9949 23:06:54 -465.116957 0.0000 BFGS: 9950 23:06:54 -465.116957 0.0000 BFGS: 9951 23:06:54 -465.116957 0.0000 BFGS: 9952 23:06:55 -465.116957 0.0000 BFGS: 9953 23:06:55 -465.116957 0.0000 BFGS: 9954 23:06:55 -465.116957 0.0000 BFGS: 9955 23:06:55 -465.116974 0.0000 BFGS: 9956 23:06:55 -465.116975 0.0000 BFGS: 9957 23:06:55 -465.116956 0.0000 BFGS: 9958 23:06:55 -465.116958 0.0000 BFGS: 9959 23:06:55 -465.116964 0.0001 BFGS: 9960 23:06:55 -465.116957 0.0000 BFGS: 9961 23:06:55 -465.116956 0.0000 BFGS: 9962 23:06:55 -465.116957 0.0000 BFGS: 9963 23:06:55 -465.116956 0.0000 BFGS: 9964 23:06:55 -465.116974 0.0000 BFGS: 9965 23:06:55 -465.116958 0.0000 BFGS: 9966 23:06:56 -465.116956 0.0000 BFGS: 9967 23:06:56 -465.116956 0.0000 BFGS: 9968 23:06:56 -465.116974 0.0000 BFGS: 9969 23:06:56 -465.116958 0.0000 BFGS: 9970 23:06:56 -465.116951 0.0001 BFGS: 9971 23:06:56 -465.116957 0.0000 BFGS: 9972 23:06:56 -465.116957 0.0000 BFGS: 9973 23:06:56 -465.116956 0.0000 BFGS: 9974 23:06:56 -465.116957 0.0000 BFGS: 9975 23:06:56 -465.116973 0.0000 BFGS: 9976 23:06:56 -465.116973 0.0000 BFGS: 9977 23:06:56 -465.116976 0.0000 BFGS: 9978 23:06:56 -465.116956 0.0000 BFGS: 9979 23:06:56 -465.116952 0.0001 BFGS: 9980 23:06:56 -465.116957 0.0000 BFGS: 9981 23:06:56 -465.116957 0.0000 BFGS: 9982 23:06:57 -465.116957 0.0000 BFGS: 9983 23:06:57 -465.116956 0.0000 BFGS: 9984 23:06:57 -465.116952 0.0001 BFGS: 9985 23:06:57 -465.116957 0.0000 BFGS: 9986 23:06:57 -465.116957 0.0000 BFGS: 9987 23:06:57 -465.116974 0.0000 BFGS: 9988 23:06:57 -465.116957 0.0000 BFGS: 9989 23:06:57 -465.116957 0.0000 BFGS: 9990 23:06:57 -465.116957 0.0000 BFGS: 9991 23:06:57 -465.116957 0.0000 BFGS: 9992 23:06:58 -465.116956 0.0000 BFGS: 9993 23:06:58 -465.116957 0.0000 BFGS: 9994 23:06:58 -465.116956 0.0000 BFGS: 9995 23:06:58 -465.116957 0.0000 BFGS: 9996 23:06:58 -465.116973 0.0000 BFGS: 9997 23:06:58 -465.116957 0.0000 BFGS: 9998 23:06:58 -465.116973 0.0000 BFGS: 9999 23:06:58 -465.116958 0.0000 BFGS: 10000 23:06:58 -465.116973 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.613420640977914e-05 eV/Angstrom Maximum stress component: 8.825946149131287e-07 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.83665167e-01 1.97917485e-35 0.00000000e+00] [3.16334833e-01 0.00000000e+00 5.00000000e-01] [1.83665167e-01 5.00000000e-01 0.00000000e+00] [8.16334833e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.58361648e-01 2.50000000e-01] [1.07101661e-35 3.41638352e-01 7.50000000e-01] [5.00000000e-01 1.58361648e-01 2.50000000e-01] [5.00000000e-01 8.41638352e-01 7.50000000e-01] [6.23535429e-01 2.33548494e-01 5.48286800e-01] [3.76464571e-01 7.66451506e-01 4.82868004e-02] [3.76464571e-01 2.33548494e-01 9.51713200e-01] [6.23535429e-01 7.66451506e-01 4.51713200e-01] [1.23535429e-01 7.33548494e-01 5.48286800e-01] [8.76464571e-01 2.66451506e-01 4.82868004e-02] [8.76464571e-01 7.33548494e-01 9.51713200e-01] [1.23535429e-01 2.66451506e-01 4.51713200e-01] [3.85770260e-01 1.63822725e-01 4.36486469e-01] [6.14229740e-01 8.36177275e-01 9.36486469e-01] [6.14229740e-01 1.63822725e-01 6.35135313e-02] [3.85770260e-01 8.36177275e-01 5.63513531e-01] [8.85770260e-01 6.63822725e-01 4.36486469e-01] [1.14229740e-01 3.36177275e-01 9.36486469e-01] [1.14229740e-01 6.63822725e-01 6.35135313e-02] [8.85770260e-01 3.36177275e-01 5.63513531e-01]] cellpar = Cell([4.947595502090332, 9.023031030268262, 8.031589647448657]) forces = [[ 1.61342064e-05 0.00000000e+00 0.00000000e+00] [-1.61342064e-05 0.00000000e+00 1.58395177e-30] [ 1.61342064e-05 0.00000000e+00 0.00000000e+00] [-1.61342064e-05 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 1.02487530e-06 0.00000000e+00] [ 0.00000000e+00 -1.02487530e-06 0.00000000e+00] [ 0.00000000e+00 1.02487530e-06 0.00000000e+00] [ 0.00000000e+00 -1.02487530e-06 0.00000000e+00] [-3.84539348e-06 1.13679028e-06 3.51747270e-06] [ 3.84539348e-06 -1.13679028e-06 3.51747270e-06] [ 3.84539348e-06 1.13679028e-06 -3.51747270e-06] [-3.84539348e-06 -1.13679028e-06 -3.51747270e-06] [-3.84539348e-06 1.13679028e-06 3.51747270e-06] [ 3.84539348e-06 -1.13679028e-06 3.51747270e-06] [ 3.84539348e-06 1.13679028e-06 -3.51747270e-06] [-3.84539348e-06 -1.13679028e-06 -3.51747270e-06] [ 1.98451257e-06 1.38029939e-06 -4.11681760e-06] [-1.98451257e-06 -1.38029939e-06 -4.11681760e-06] [-1.98451257e-06 1.38029939e-06 4.11681760e-06] [ 1.98451257e-06 -1.38029939e-06 4.11681760e-06] [ 1.98451257e-06 1.38029939e-06 -4.11681760e-06] [-1.98451257e-06 -1.38029939e-06 -4.11681760e-06] [-1.98451257e-06 1.38029939e-06 4.11681760e-06] [ 1.98451257e-06 -1.38029939e-06 4.11681760e-06]] stress = [7.13984284e-07 8.82594615e-07 9.77056097e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.37987387450597 =============================================== Parameter sets [0, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1