element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_cF56_216_abe_2e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1148', '0.35835843', '0.12738596', '0.60893245'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.35835843 0.35835843 0.35835843] [0.12738596 0.12738596 0.12738596] [0.60893245 0.60893245 0.60893245]] spacegroup = 216 cell = [[9.1148, 0, 0], [0, 9.1148, 0], [0, 0, 9.1148]] ========================================= Step Time Energy fmax BFGS: 0 15:29:37 -1549.918026 12.074142 BFGS: 1 15:29:38 -1564.843734 9.325965 BFGS: 2 15:29:38 -1576.570332 7.232595 BFGS: 3 15:29:38 -1584.329424 5.849670 BFGS: 4 15:29:38 -1589.651871 4.475831 BFGS: 5 15:29:38 -1593.228550 3.064012 BFGS: 6 15:29:38 -1595.362793 1.584931 BFGS: 7 15:29:38 -1596.176801 1.585557 BFGS: 8 15:29:38 -1596.254590 1.612445 BFGS: 9 15:29:38 -1596.361759 1.615929 BFGS: 10 15:29:38 -1596.469381 1.605472 BFGS: 11 15:29:38 -1596.580455 1.588325 BFGS: 12 15:29:38 -1596.693268 1.567080 BFGS: 13 15:29:39 -1596.807660 1.543176 BFGS: 14 15:29:39 -1596.921380 1.517396 BFGS: 15 15:29:39 -1597.034279 1.521156 BFGS: 16 15:29:39 -1597.144870 1.462909 BFGS: 17 15:29:39 -1597.255052 1.433607 BFGS: 18 15:29:39 -1597.363776 1.403946 BFGS: 19 15:29:40 -1597.469681 1.373998 BFGS: 20 15:29:40 -1597.571644 1.343917 BFGS: 21 15:29:40 -1597.669822 1.313792 BFGS: 22 15:29:41 -1597.763311 1.314321 BFGS: 23 15:29:41 -1597.854579 1.254507 BFGS: 24 15:29:41 -1597.943527 1.224006 BFGS: 25 15:29:42 -1598.027255 1.193812 BFGS: 26 15:29:42 -1598.108333 1.163856 BFGS: 27 15:29:42 -1598.185052 1.134101 BFGS: 28 15:29:42 -1598.258177 1.104572 BFGS: 29 15:29:42 -1598.327558 1.075210 BFGS: 30 15:29:42 -1598.392201 1.046067 BFGS: 31 15:29:42 -1598.452936 1.017187 BFGS: 32 15:29:43 -1598.510350 0.988488 BFGS: 33 15:29:43 -1598.563969 0.960053 BFGS: 34 15:29:43 -1598.613919 0.931739 BFGS: 35 15:29:43 -1598.659810 0.903622 BFGS: 36 15:29:43 -1598.702147 0.875729 BFGS: 37 15:29:43 -1598.739321 0.877845 BFGS: 38 15:29:43 -1598.775154 0.821252 BFGS: 39 15:29:43 -1598.807557 0.793303 BFGS: 40 15:29:43 -1598.835953 0.765714 BFGS: 41 15:29:44 -1598.861233 0.738445 BFGS: 42 15:29:44 -1598.882943 0.711450 BFGS: 43 15:29:44 -1598.900172 0.684718 BFGS: 44 15:29:44 -1598.913493 0.687626 BFGS: 45 15:29:44 -1598.924946 0.632601 BFGS: 46 15:29:44 -1598.932019 0.605898 BFGS: 47 15:29:44 -1598.937358 0.579420 BFGS: 48 15:29:45 -1598.937999 0.553423 BFGS: 49 15:29:45 -1598.935412 0.527707 BFGS: 50 15:29:45 -1598.929490 0.502253 BFGS: 51 15:29:45 -1598.920299 0.477057 BFGS: 52 15:29:45 -1598.909687 0.480394 BFGS: 53 15:29:45 -1598.891752 0.427607 BFGS: 54 15:29:45 -1598.872508 0.402343 BFGS: 55 15:29:45 -1598.851061 0.377437 BFGS: 56 15:29:45 -1598.825024 0.352925 BFGS: 57 15:29:45 -1598.796247 0.328681 BFGS: 58 15:29:45 -1598.764747 0.304722 BFGS: 59 15:29:46 -1598.729454 0.281016 BFGS: 60 15:29:46 -1598.690937 0.257485 BFGS: 61 15:29:46 -1598.648493 0.234093 BFGS: 62 15:29:46 -1598.605751 0.210816 BFGS: 63 15:29:46 -1598.559002 0.187748 BFGS: 64 15:29:46 -1598.508944 0.164886 BFGS: 65 15:29:46 -1598.455325 0.142197 BFGS: 66 15:29:46 -1598.399163 0.119662 BFGS: 67 15:29:46 -1598.340932 0.097276 BFGS: 68 15:29:46 -1598.278298 0.075080 BFGS: 69 15:29:46 -1598.212990 0.053083 BFGS: 70 15:29:46 -1598.146118 0.031198 BFGS: 71 15:29:46 -1598.075520 0.009480 BFGS: 72 15:29:46 -1598.044305 0.000472 BFGS: 73 15:29:47 -1598.044134 0.000341 BFGS: 74 15:29:47 -1598.044013 0.000085 BFGS: 75 15:29:47 -1598.044362 0.027732 BFGS: 76 15:29:47 -1598.044098 0.000525 BFGS: 77 15:29:47 -1598.043984 0.002474 BFGS: 78 15:29:47 -1598.044004 0.000009 BFGS: 79 15:29:47 -1598.044101 0.000010 BFGS: 80 15:29:47 -1598.044036 0.000009 BFGS: 81 15:29:47 -1598.043985 0.000009 BFGS: 82 15:29:47 -1598.044025 0.000009 BFGS: 83 15:29:47 -1598.044067 0.000009 BFGS: 84 15:29:47 -1598.043986 0.000009 BFGS: 85 15:29:48 -1598.044028 0.000009 BFGS: 86 15:29:48 -1598.044063 0.000009 BFGS: 87 15:29:48 -1598.043991 0.000009 BFGS: 88 15:29:48 -1598.044410 0.027732 BFGS: 89 15:29:48 -1598.044066 0.000453 BFGS: 90 15:29:48 -1598.043871 0.000054 BFGS: 91 15:29:48 -1598.043989 0.000016 BFGS: 92 15:29:48 -1598.044490 0.027724 BFGS: 93 15:29:48 -1598.043978 0.000099 BFGS: 94 15:29:49 -1598.044002 0.000024 BFGS: 95 15:29:49 -1598.044064 0.000025 BFGS: 96 15:29:49 -1598.044077 0.000025 BFGS: 97 15:29:49 -1598.043997 0.000024 BFGS: 98 15:29:49 -1598.044027 0.000024 BFGS: 99 15:29:49 -1598.043991 0.000024 BFGS: 100 15:29:49 -1598.044067 0.000025 BFGS: 101 15:29:49 -1598.044036 0.000023 BFGS: 102 15:29:50 -1598.044369 0.027718 BFGS: 103 15:29:50 -1598.043973 0.000034 BFGS: 104 15:29:50 -1598.044019 0.000031 BFGS: 105 15:29:50 -1598.044038 0.000031 BFGS: 106 15:29:50 -1598.044061 0.000032 BFGS: 107 15:29:50 -1598.044033 0.000031 BFGS: 108 15:29:50 -1598.044028 0.000031 BFGS: 109 15:29:50 -1598.044023 0.000031 BFGS: 110 15:29:51 -1598.044009 0.000030 BFGS: 111 15:29:51 -1598.043979 0.000030 BFGS: 112 15:29:51 -1598.044014 0.000030 BFGS: 113 15:29:52 -1598.043978 0.000030 BFGS: 114 15:29:52 -1598.044009 0.000030 BFGS: 115 15:29:52 -1598.044409 0.027711 BFGS: 116 15:29:52 -1598.043993 0.000141 BFGS: 117 15:29:52 -1598.043949 0.000036 BFGS: 118 15:29:52 -1598.044010 0.000038 BFGS: 119 15:29:52 -1598.043885 0.000037 BFGS: 120 15:29:52 -1598.044324 0.027704 BFGS: 121 15:29:53 -1598.043870 0.000047 BFGS: 122 15:29:53 -1598.043883 0.000044 BFGS: 123 15:29:53 -1598.043899 0.000044 BFGS: 124 15:29:53 -1598.043928 0.000045 BFGS: 125 15:29:53 -1598.043849 0.000044 BFGS: 126 15:29:54 -1598.043861 0.000044 BFGS: 127 15:29:54 -1598.043920 0.000044 BFGS: 128 15:29:54 -1598.043893 0.000044 BFGS: 129 15:29:54 -1598.044290 0.027696 BFGS: 130 15:29:54 -1598.043911 0.000205 BFGS: 131 15:29:55 -1598.043919 0.000048 BFGS: 132 15:29:55 -1598.043868 0.000052 BFGS: 133 15:29:55 -1598.043889 0.000051 BFGS: 134 15:29:55 -1598.043837 0.000051 BFGS: 135 15:29:55 -1598.044274 0.027690 BFGS: 136 15:29:55 -1598.043882 0.000332 BFGS: 137 15:29:56 -1598.043816 0.000058 BFGS: 138 15:29:56 -1598.043810 0.000058 BFGS: 139 15:29:57 -1598.043821 0.000058 BFGS: 140 15:29:57 -1598.043833 0.000058 BFGS: 141 15:29:58 -1598.043769 0.000057 BFGS: 142 15:29:59 -1598.043882 0.000058 BFGS: 143 15:29:59 -1598.043884 0.000058 BFGS: 144 15:29:59 -1598.043832 0.000058 BFGS: 145 15:29:59 -1598.043819 0.000058 BFGS: 146 15:30:00 -1598.043825 0.000058 BFGS: 147 15:30:00 -1598.043815 0.000058 BFGS: 148 15:30:00 -1598.043813 0.000057 BFGS: 149 15:30:00 -1598.043808 0.000057 BFGS: 150 15:30:00 -1598.043805 0.000057 BFGS: 151 15:30:00 -1598.043858 0.000058 BFGS: 152 15:30:01 -1598.043854 0.000058 BFGS: 153 15:30:01 -1598.043927 0.000059 BFGS: 154 15:30:01 -1598.043883 0.000058 BFGS: 155 15:30:02 -1598.043880 0.000058 BFGS: 156 15:30:02 -1598.043875 0.000058 BFGS: 157 15:30:03 -1598.043927 0.000058 BFGS: 158 15:30:04 -1598.043854 0.000058 BFGS: 159 15:30:04 -1598.043868 0.000058 BFGS: 160 15:30:05 -1598.043883 0.000058 BFGS: 161 15:30:05 -1598.043844 0.000058 BFGS: 162 15:30:06 -1598.043870 0.000058 BFGS: 163 15:30:07 -1598.043851 0.000058 BFGS: 164 15:30:07 -1598.043862 0.000058 BFGS: 165 15:30:07 -1598.043874 0.000059 BFGS: 166 15:30:08 -1598.043878 0.000059 BFGS: 167 15:30:08 -1598.043913 0.000059 BFGS: 168 15:30:09 -1598.043889 0.000059 BFGS: 169 15:30:09 -1598.043881 0.000059 BFGS: 170 15:30:10 -1598.043897 0.000059 BFGS: 171 15:30:10 -1598.043895 0.000059 BFGS: 172 15:30:10 -1598.043887 0.000059 BFGS: 173 15:30:11 -1598.043888 0.000059 BFGS: 174 15:30:11 -1598.043871 0.000059 BFGS: 175 15:30:11 -1598.043906 0.000059 BFGS: 176 15:30:12 -1598.043828 0.000058 BFGS: 177 15:30:12 -1598.043920 0.000059 BFGS: 178 15:30:13 -1598.043865 0.000058 BFGS: 179 15:30:13 -1598.043906 0.000059 BFGS: 180 15:30:13 -1598.043900 0.000059 BFGS: 181 15:30:14 -1598.043804 0.000058 BFGS: 182 15:30:14 -1598.043905 0.000059 BFGS: 183 15:30:14 -1598.043878 0.000058 BFGS: 184 15:30:15 -1598.043854 0.000058 BFGS: 185 15:30:15 -1598.043826 0.000058 BFGS: 186 15:30:15 -1598.043823 0.000058 BFGS: 187 15:30:16 -1598.044201 0.027683 BFGS: 188 15:30:16 -1598.043924 0.000063 BFGS: 189 15:30:16 -1598.043751 0.000064 BFGS: 190 15:30:16 -1598.043799 0.000064 BFGS: 191 15:30:17 -1598.044168 0.027677 BFGS: 192 15:30:17 -1598.043729 0.000360 BFGS: 193 15:30:18 -1598.043820 0.000074 BFGS: 194 15:30:18 -1598.043733 0.000072 BFGS: 195 15:30:18 -1598.044145 0.027669 BFGS: 196 15:30:18 -1598.043824 0.000812 BFGS: 197 15:30:19 -1598.044097 0.027633 BFGS: 198 15:30:19 -1598.043615 0.004142 BFGS: 199 15:30:19 -1598.044159 0.027716 BFGS: 200 15:30:19 -1598.043703 0.000386 BFGS: 201 15:30:19 -1598.043676 0.000084 BFGS: 202 15:30:20 -1598.043814 0.000086 BFGS: 203 15:30:20 -1598.044146 0.027655 BFGS: 204 15:30:20 -1598.043800 0.000087 BFGS: 205 15:30:21 -1598.043770 0.000087 BFGS: 206 15:30:21 -1598.043763 0.000087 BFGS: 207 15:30:21 -1598.044100 0.027653 BFGS: 208 15:30:22 -1598.043751 0.000088 BFGS: 209 15:30:22 -1598.043788 0.000089 BFGS: 210 15:30:22 -1598.044161 0.027652 BFGS: 211 15:30:22 -1598.043745 0.000089 BFGS: 212 15:30:23 -1598.043759 0.000090 BFGS: 213 15:30:23 -1598.044087 0.027651 BFGS: 214 15:30:24 -1598.043630 0.000089 BFGS: 215 15:30:24 -1598.043647 0.000089 BFGS: 216 15:30:24 -1598.044010 0.027652 BFGS: 217 15:30:24 -1598.043732 0.000092 BFGS: 218 15:30:25 -1598.044127 0.027648 BFGS: 219 15:30:25 -1598.043686 0.000093 BFGS: 220 15:30:25 -1598.043729 0.000093 BFGS: 221 15:30:26 -1598.043743 0.000093 BFGS: 222 15:30:26 -1598.043683 0.000092 BFGS: 223 15:30:27 -1598.043732 0.000094 BFGS: 224 15:30:27 -1598.043692 0.000093 BFGS: 225 15:30:27 -1598.044089 0.027648 BFGS: 226 15:30:27 -1598.043734 0.000094 BFGS: 227 15:30:27 -1598.043711 0.000094 BFGS: 228 15:30:28 -1598.043715 0.000094 BFGS: 229 15:30:28 -1598.043715 0.000094 BFGS: 230 15:30:28 -1598.043715 0.000094 BFGS: 231 15:30:28 -1598.043715 0.000094 BFGS: 232 15:30:28 -1598.043715 0.000094 BFGS: 233 15:30:29 -1598.043707 0.000094 BFGS: 234 15:30:29 -1598.043714 0.000094 BFGS: 235 15:30:29 -1598.043723 0.000094 BFGS: 236 15:30:29 -1598.043740 0.000094 BFGS: 237 15:30:30 -1598.043682 0.000094 BFGS: 238 15:30:30 -1598.043739 0.000094 BFGS: 239 15:30:30 -1598.043674 0.000094 BFGS: 240 15:30:30 -1598.044087 0.027647 BFGS: 241 15:30:31 -1598.043709 0.000095 BFGS: 242 15:30:31 -1598.043709 0.000095 BFGS: 243 15:30:31 -1598.043696 0.000096 BFGS: 244 15:30:31 -1598.043662 0.000095 BFGS: 245 15:30:32 -1598.043645 0.000095 BFGS: 246 15:30:32 -1598.043652 0.000095 BFGS: 247 15:30:33 -1598.043636 0.000095 BFGS: 248 15:30:33 -1598.043659 0.000095 BFGS: 249 15:30:33 -1598.043702 0.000096 BFGS: 250 15:30:33 -1598.044136 0.027645 BFGS: 251 15:30:34 -1598.043799 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15:36:39 -1598.043918 0.000042 BFGS: 9723 15:36:39 -1598.043915 0.000042 BFGS: 9724 15:36:39 -1598.043915 0.000041 BFGS: 9725 15:36:39 -1598.043914 0.000041 BFGS: 9726 15:36:39 -1598.043914 0.000041 BFGS: 9727 15:36:39 -1598.043913 0.000041 BFGS: 9728 15:36:39 -1598.043913 0.000041 BFGS: 9729 15:36:39 -1598.043906 0.000042 BFGS: 9730 15:36:39 -1598.043897 0.000041 BFGS: 9731 15:36:39 -1598.044293 0.027699 BFGS: 9732 15:36:39 -1598.043909 0.000042 BFGS: 9733 15:36:39 -1598.043918 0.000042 BFGS: 9734 15:36:40 -1598.043915 0.000042 BFGS: 9735 15:36:40 -1598.043915 0.000041 BFGS: 9736 15:36:40 -1598.043914 0.000041 BFGS: 9737 15:36:40 -1598.043914 0.000041 BFGS: 9738 15:36:40 -1598.043913 0.000041 BFGS: 9739 15:36:40 -1598.043922 0.000042 BFGS: 9740 15:36:40 -1598.043897 0.000041 BFGS: 9741 15:36:40 -1598.043906 0.000042 BFGS: 9742 15:36:40 -1598.043905 0.000042 BFGS: 9743 15:36:40 -1598.043908 0.000042 BFGS: 9744 15:36:40 -1598.043908 0.000042 BFGS: 9745 15:36:40 -1598.043908 0.000042 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0.000042 BFGS: 9770 15:36:41 -1598.044012 0.000042 BFGS: 9771 15:36:41 -1598.043980 0.000042 BFGS: 9772 15:36:41 -1598.044009 0.000042 BFGS: 9773 15:36:41 -1598.044011 0.000042 BFGS: 9774 15:36:41 -1598.043980 0.000042 BFGS: 9775 15:36:41 -1598.044008 0.000042 BFGS: 9776 15:36:41 -1598.044011 0.000042 BFGS: 9777 15:36:41 -1598.043979 0.000042 BFGS: 9778 15:36:41 -1598.044008 0.000042 BFGS: 9779 15:36:41 -1598.044010 0.000042 BFGS: 9780 15:36:41 -1598.044010 0.000042 BFGS: 9781 15:36:41 -1598.044364 0.027699 BFGS: 9782 15:36:41 -1598.044265 0.027700 BFGS: 9783 15:36:41 -1598.043907 0.000042 BFGS: 9784 15:36:41 -1598.043902 0.000041 BFGS: 9785 15:36:41 -1598.043963 0.000042 BFGS: 9786 15:36:41 -1598.043982 0.000042 BFGS: 9787 15:36:41 -1598.044010 0.000042 BFGS: 9788 15:36:41 -1598.044012 0.000042 BFGS: 9789 15:36:41 -1598.043981 0.000042 BFGS: 9790 15:36:41 -1598.044009 0.000042 BFGS: 9791 15:36:41 -1598.044012 0.000042 BFGS: 9792 15:36:41 -1598.043980 0.000042 BFGS: 9793 15:36:41 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15:36:42 -1598.043905 0.000042 BFGS: 9818 15:36:42 -1598.043943 0.000042 BFGS: 9819 15:36:42 -1598.043994 0.000042 BFGS: 9820 15:36:42 -1598.044346 0.027699 BFGS: 9821 15:36:42 -1598.043886 0.000041 BFGS: 9822 15:36:42 -1598.043881 0.000041 BFGS: 9823 15:36:42 -1598.044327 0.027699 BFGS: 9824 15:36:42 -1598.043867 0.000041 BFGS: 9825 15:36:42 -1598.043900 0.000041 BFGS: 9826 15:36:42 -1598.043897 0.000041 BFGS: 9827 15:36:42 -1598.043969 0.000042 BFGS: 9828 15:36:42 -1598.044000 0.000042 BFGS: 9829 15:36:42 -1598.043968 0.000042 BFGS: 9830 15:36:42 -1598.044000 0.000042 BFGS: 9831 15:36:43 -1598.043999 0.000042 BFGS: 9832 15:36:43 -1598.043968 0.000042 BFGS: 9833 15:36:43 -1598.043999 0.000042 BFGS: 9834 15:36:43 -1598.043999 0.000042 BFGS: 9835 15:36:43 -1598.043951 0.000042 BFGS: 9836 15:36:43 -1598.043982 0.000042 BFGS: 9837 15:36:43 -1598.043950 0.000042 BFGS: 9838 15:36:43 -1598.043994 0.000042 BFGS: 9839 15:36:43 -1598.043994 0.000042 BFGS: 9840 15:36:43 -1598.043962 0.000042 BFGS: 9841 15:36:43 -1598.043993 0.000042 BFGS: 9842 15:36:43 -1598.043993 0.000042 BFGS: 9843 15:36:43 -1598.043993 0.000042 BFGS: 9844 15:36:43 -1598.043961 0.000042 BFGS: 9845 15:36:43 -1598.043993 0.000042 BFGS: 9846 15:36:43 -1598.043992 0.000042 BFGS: 9847 15:36:43 -1598.044377 0.027699 BFGS: 9848 15:36:43 -1598.043885 0.000041 BFGS: 9849 15:36:43 -1598.043884 0.000041 BFGS: 9850 15:36:43 -1598.044326 0.027699 BFGS: 9851 15:36:43 -1598.043866 0.000041 BFGS: 9852 15:36:43 -1598.043882 0.000041 BFGS: 9853 15:36:43 -1598.043944 0.000042 BFGS: 9854 15:36:43 -1598.043983 0.000042 BFGS: 9855 15:36:43 -1598.043950 0.000042 BFGS: 9856 15:36:43 -1598.043994 0.000042 BFGS: 9857 15:36:43 -1598.044366 0.027699 BFGS: 9858 15:36:43 -1598.043866 0.000041 BFGS: 9859 15:36:43 -1598.043883 0.000041 BFGS: 9860 15:36:43 -1598.043880 0.000041 BFGS: 9861 15:36:43 -1598.044336 0.027699 BFGS: 9862 15:36:43 -1598.043868 0.000041 BFGS: 9863 15:36:44 -1598.043900 0.000041 BFGS: 9864 15:36:44 -1598.043898 0.000041 BFGS: 9865 15:36:44 -1598.043905 0.000042 BFGS: 9866 15:36:44 -1598.043905 0.000042 BFGS: 9867 15:36:44 -1598.043905 0.000042 BFGS: 9868 15:36:44 -1598.044350 0.027699 BFGS: 9869 15:36:44 -1598.043868 0.000041 BFGS: 9870 15:36:44 -1598.043901 0.000041 BFGS: 9871 15:36:44 -1598.043898 0.000041 BFGS: 9872 15:36:44 -1598.043906 0.000042 BFGS: 9873 15:36:44 -1598.043906 0.000042 BFGS: 9874 15:36:44 -1598.043905 0.000042 BFGS: 9875 15:36:44 -1598.043905 0.000042 BFGS: 9876 15:36:44 -1598.043905 0.000042 BFGS: 9877 15:36:44 -1598.044289 0.027699 BFGS: 9878 15:36:44 -1598.043871 0.000041 BFGS: 9879 15:36:44 -1598.043902 0.000041 BFGS: 9880 15:36:44 -1598.043899 0.000041 BFGS: 9881 15:36:44 -1598.043922 0.000042 BFGS: 9882 15:36:44 -1598.043906 0.000042 BFGS: 9883 15:36:44 -1598.043906 0.000042 BFGS: 9884 15:36:44 -1598.043906 0.000042 BFGS: 9885 15:36:44 -1598.043906 0.000042 BFGS: 9886 15:36:44 -1598.044289 0.027699 BFGS: 9887 15:36:44 -1598.043873 0.000041 BFGS: 9888 15:36:44 -1598.043903 0.000041 BFGS: 9889 15:36:44 -1598.043916 0.000042 BFGS: 9890 15:36:44 -1598.043923 0.000042 BFGS: 9891 15:36:44 -1598.043923 0.000042 BFGS: 9892 15:36:45 -1598.044306 0.027699 BFGS: 9893 15:36:45 -1598.043890 0.000041 BFGS: 9894 15:36:45 -1598.043920 0.000042 BFGS: 9895 15:36:45 -1598.043916 0.000042 BFGS: 9896 15:36:45 -1598.043915 0.000041 BFGS: 9897 15:36:45 -1598.043923 0.000042 BFGS: 9898 15:36:45 -1598.043923 0.000042 BFGS: 9899 15:36:45 -1598.043923 0.000042 BFGS: 9900 15:36:45 -1598.043923 0.000042 BFGS: 9901 15:36:45 -1598.043923 0.000042 BFGS: 9902 15:36:45 -1598.043922 0.000042 BFGS: 9903 15:36:45 -1598.043906 0.000042 BFGS: 9904 15:36:45 -1598.044290 0.027699 BFGS: 9905 15:36:45 -1598.043873 0.000041 BFGS: 9906 15:36:45 -1598.043919 0.000042 BFGS: 9907 15:36:45 -1598.044299 0.027699 BFGS: 9908 15:36:45 -1598.043892 0.000041 BFGS: 9909 15:36:45 -1598.043920 0.000042 BFGS: 9910 15:36:45 -1598.043917 0.000042 BFGS: 9911 15:36:45 -1598.043916 0.000042 BFGS: 9912 15:36:45 -1598.043924 0.000042 BFGS: 9913 15:36:45 -1598.044307 0.027699 BFGS: 9914 15:36:45 -1598.043914 0.000042 BFGS: 9915 15:36:45 -1598.043921 0.000042 BFGS: 9916 15:36:45 -1598.043919 0.000042 BFGS: 9917 15:36:45 -1598.043918 0.000042 BFGS: 9918 15:36:45 -1598.043926 0.000042 BFGS: 9919 15:36:45 -1598.043925 0.000042 BFGS: 9920 15:36:45 -1598.043924 0.000042 BFGS: 9921 15:36:45 -1598.043924 0.000042 BFGS: 9922 15:36:46 -1598.043924 0.000042 BFGS: 9923 15:36:46 -1598.043924 0.000042 BFGS: 9924 15:36:46 -1598.043924 0.000042 BFGS: 9925 15:36:46 -1598.043923 0.000042 BFGS: 9926 15:36:46 -1598.044307 0.027699 BFGS: 9927 15:36:46 -1598.043892 0.000041 BFGS: 9928 15:36:46 -1598.043921 0.000042 BFGS: 9929 15:36:46 -1598.043917 0.000042 BFGS: 9930 15:36:46 -1598.043925 0.000042 BFGS: 9931 15:36:46 -1598.043924 0.000042 BFGS: 9932 15:36:46 -1598.043924 0.000042 BFGS: 9933 15:36:46 -1598.043924 0.000042 BFGS: 9934 15:36:46 -1598.043924 0.000042 BFGS: 9935 15:36:46 -1598.043923 0.000042 BFGS: 9936 15:36:46 -1598.043923 0.000042 BFGS: 9937 15:36:46 -1598.044307 0.027699 BFGS: 9938 15:36:46 -1598.043891 0.000041 BFGS: 9939 15:36:46 -1598.043920 0.000042 BFGS: 9940 15:36:46 -1598.043917 0.000042 BFGS: 9941 15:36:46 -1598.043924 0.000042 BFGS: 9942 15:36:46 -1598.043924 0.000042 BFGS: 9943 15:36:46 -1598.043924 0.000042 BFGS: 9944 15:36:46 -1598.043924 0.000042 BFGS: 9945 15:36:46 -1598.043923 0.000042 BFGS: 9946 15:36:46 -1598.043923 0.000042 BFGS: 9947 15:36:46 -1598.043923 0.000042 BFGS: 9948 15:36:46 -1598.043923 0.000042 BFGS: 9949 15:36:47 -1598.043923 0.000042 BFGS: 9950 15:36:47 -1598.043923 0.000042 BFGS: 9951 15:36:47 -1598.043923 0.000042 BFGS: 9952 15:36:47 -1598.043923 0.000042 BFGS: 9953 15:36:47 -1598.043907 0.000042 BFGS: 9954 15:36:47 -1598.043906 0.000042 BFGS: 9955 15:36:47 -1598.043906 0.000042 BFGS: 9956 15:36:47 -1598.043906 0.000042 BFGS: 9957 15:36:47 -1598.043906 0.000042 BFGS: 9958 15:36:47 -1598.043906 0.000042 BFGS: 9959 15:36:47 -1598.043906 0.000042 BFGS: 9960 15:36:47 -1598.043905 0.000042 BFGS: 9961 15:36:47 -1598.043905 0.000042 BFGS: 9962 15:36:47 -1598.043905 0.000042 BFGS: 9963 15:36:47 -1598.043905 0.000042 BFGS: 9964 15:36:47 -1598.043905 0.000042 BFGS: 9965 15:36:47 -1598.043905 0.000042 BFGS: 9966 15:36:47 -1598.043966 0.000042 BFGS: 9967 15:36:47 -1598.044001 0.000042 BFGS: 9968 15:36:47 -1598.044000 0.000042 BFGS: 9969 15:36:47 -1598.043968 0.000042 BFGS: 9970 15:36:47 -1598.044000 0.000042 BFGS: 9971 15:36:47 -1598.043983 0.000042 BFGS: 9972 15:36:47 -1598.043951 0.000042 BFGS: 9973 15:36:47 -1598.043983 0.000042 BFGS: 9974 15:36:47 -1598.043950 0.000042 BFGS: 9975 15:36:47 -1598.043995 0.000042 BFGS: 9976 15:36:47 -1598.044366 0.027699 BFGS: 9977 15:36:47 -1598.043867 0.000041 BFGS: 9978 15:36:48 -1598.043883 0.000041 BFGS: 9979 15:36:48 -1598.043889 0.000041 BFGS: 9980 15:36:48 -1598.044271 0.027699 BFGS: 9981 15:36:48 -1598.043870 0.000041 BFGS: 9982 15:36:48 -1598.043885 0.000041 BFGS: 9983 15:36:48 -1598.044281 0.027699 BFGS: 9984 15:36:48 -1598.043872 0.000041 BFGS: 9985 15:36:48 -1598.043903 0.000041 BFGS: 9986 15:36:48 -1598.043900 0.000041 BFGS: 9987 15:36:48 -1598.043923 0.000042 BFGS: 9988 15:36:48 -1598.044290 0.027699 BFGS: 9989 15:36:48 -1598.043872 0.000041 BFGS: 9990 15:36:48 -1598.043919 0.000042 BFGS: 9991 15:36:48 -1598.043916 0.000042 BFGS: 9992 15:36:48 -1598.043923 0.000042 BFGS: 9993 15:36:48 -1598.043923 0.000042 BFGS: 9994 15:36:48 -1598.043923 0.000042 BFGS: 9995 15:36:48 -1598.043923 0.000042 BFGS: 9996 15:36:48 -1598.043923 0.000042 BFGS: 9997 15:36:48 -1598.043907 0.000042 BFGS: 9998 15:36:48 -1598.043907 0.000042 BFGS: 9999 15:36:48 -1598.043906 0.000042 BFGS: 10000 15:36:48 -1598.043906 0.000042 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.991022305103918e-06 eV/Angstrom Maximum stress component: 2.7418154996861057e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.87413865e-30 4.88941724e-30 4.87413815e-30] [4.88943052e-30 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.87414954e-30 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.88935249e-30] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.89237629e-30 4.89237377e-30] [4.89237385e-30 5.00000000e-01 4.89783182e-30] [4.89790558e-30 4.89794155e-30 5.00000000e-01] [3.56667737e-01 3.56667737e-01 3.56667737e-01] [6.43332263e-01 6.43332263e-01 3.56667737e-01] [6.43332263e-01 3.56667737e-01 6.43332263e-01] [3.56667737e-01 6.43332263e-01 6.43332263e-01] [3.56667737e-01 8.56667737e-01 8.56667737e-01] [6.43332263e-01 1.43332263e-01 8.56667737e-01] [6.43332263e-01 8.56667737e-01 1.43332263e-01] [3.56667737e-01 1.43332263e-01 1.43332263e-01] [8.56667737e-01 3.56667737e-01 8.56667737e-01] [1.43332263e-01 6.43332263e-01 8.56667737e-01] [1.43332263e-01 3.56667737e-01 1.43332263e-01] [8.56667737e-01 6.43332263e-01 1.43332263e-01] [8.56667737e-01 8.56667737e-01 3.56667737e-01] [1.43332263e-01 1.43332263e-01 3.56667737e-01] [1.43332263e-01 8.56667737e-01 6.43332263e-01] [8.56667737e-01 1.43332263e-01 6.43332263e-01] [1.54246771e-01 1.54246771e-01 1.54246771e-01] [8.45753229e-01 8.45753229e-01 1.54246771e-01] [8.45753229e-01 1.54246771e-01 8.45753229e-01] [1.54246771e-01 8.45753229e-01 8.45753229e-01] [1.54246771e-01 6.54246771e-01 6.54246771e-01] [8.45753229e-01 3.45753229e-01 6.54246771e-01] [8.45753229e-01 6.54246771e-01 3.45753229e-01] [1.54246771e-01 3.45753229e-01 3.45753229e-01] [6.54246771e-01 1.54246771e-01 6.54246771e-01] [3.45753229e-01 8.45753229e-01 6.54246771e-01] [3.45753229e-01 1.54246771e-01 3.45753229e-01] [6.54246771e-01 8.45753229e-01 3.45753229e-01] [6.54246771e-01 6.54246771e-01 1.54246771e-01] [3.45753229e-01 3.45753229e-01 1.54246771e-01] [3.45753229e-01 6.54246771e-01 8.45753229e-01] [6.54246771e-01 3.45753229e-01 8.45753229e-01] [5.94429528e-01 5.94429528e-01 5.94429528e-01] [4.05570472e-01 4.05570472e-01 5.94429528e-01] [4.05570472e-01 5.94429528e-01 4.05570472e-01] [5.94429528e-01 4.05570472e-01 4.05570472e-01] [5.94429528e-01 9.44295276e-02 9.44295276e-02] [4.05570472e-01 9.05570472e-01 9.44295276e-02] [4.05570472e-01 9.44295276e-02 9.05570472e-01] [5.94429528e-01 9.05570472e-01 9.05570472e-01] [9.44295276e-02 5.94429528e-01 9.44295276e-02] [9.05570472e-01 4.05570472e-01 9.44295276e-02] [9.05570472e-01 5.94429528e-01 9.05570472e-01] [9.44295276e-02 4.05570472e-01 9.05570472e-01] [9.44295276e-02 9.44295276e-02 5.94429528e-01] [9.05570472e-01 9.05570472e-01 5.94429528e-01] [9.05570472e-01 9.44295276e-02 4.05570472e-01] [9.44295276e-02 9.05570472e-01 4.05570472e-01]] cellpar = Cell([[9.653121435269753, -1.1484025965110783e-32, 2.7642214970038364e-33], [-1.4775065929325885e-32, 9.653121435269753, -4.538938029123686e-19], [-2.7640173204609015e-33, -4.538938029123582e-19, 9.653121435269753]]) forces = [[ 2.53832337e-30 -6.34580843e-31 2.98382564e-50] [-1.26916169e-30 1.26916169e-30 1.26916169e-30] [ 1.90374253e-30 1.26916169e-30 -5.96765127e-50] [-4.43026360e-63 2.53832337e-30 1.90374253e-30] [ 1.01532935e-29 1.01532935e-29 1.01532935e-29] [ 1.01532935e-29 1.01532935e-29 1.01532935e-29] [ 1.01532935e-29 1.01532935e-29 1.01532935e-29] [ 1.01532935e-29 1.01532935e-29 1.01532935e-29] [-6.21951885e-07 -6.21951885e-07 -6.21951885e-07] [ 6.21951885e-07 6.21951885e-07 -6.21951885e-07] [ 6.21951885e-07 -6.21951885e-07 6.21951885e-07] [-6.21951885e-07 6.21951885e-07 6.21951885e-07] [-6.21951885e-07 -6.21951885e-07 -6.21951885e-07] [ 6.21951885e-07 6.21951885e-07 -6.21951885e-07] [ 6.21951885e-07 -6.21951885e-07 6.21951885e-07] [-6.21951885e-07 6.21951885e-07 6.21951885e-07] [-6.21951885e-07 -6.21951885e-07 -6.21951885e-07] [ 6.21951885e-07 6.21951885e-07 -6.21951885e-07] [ 6.21951885e-07 -6.21951885e-07 6.21951885e-07] [-6.21951885e-07 6.21951885e-07 6.21951885e-07] [-6.21951885e-07 -6.21951885e-07 -6.21951885e-07] [ 6.21951885e-07 6.21951885e-07 -6.21951885e-07] [ 6.21951885e-07 -6.21951885e-07 6.21951885e-07] [-6.21951885e-07 6.21951885e-07 6.21951885e-07] [ 1.99102231e-06 1.99102231e-06 1.99102231e-06] [-1.99102231e-06 -1.99102231e-06 1.99102231e-06] [-1.99102231e-06 1.99102231e-06 -1.99102231e-06] [ 1.99102231e-06 -1.99102231e-06 -1.99102231e-06] [ 1.99102231e-06 1.99102231e-06 1.99102231e-06] [-1.99102231e-06 -1.99102231e-06 1.99102231e-06] [-1.99102231e-06 1.99102231e-06 -1.99102231e-06] [ 1.99102231e-06 -1.99102231e-06 -1.99102231e-06] [ 1.99102231e-06 1.99102231e-06 1.99102231e-06] [-1.99102231e-06 -1.99102231e-06 1.99102231e-06] [-1.99102231e-06 1.99102231e-06 -1.99102231e-06] [ 1.99102231e-06 -1.99102231e-06 -1.99102231e-06] [ 1.99102231e-06 1.99102231e-06 1.99102231e-06] [-1.99102231e-06 -1.99102231e-06 1.99102231e-06] [-1.99102231e-06 1.99102231e-06 -1.99102231e-06] [ 1.99102231e-06 -1.99102231e-06 -1.99102231e-06] [ 5.68759070e-08 5.68759070e-08 5.68759070e-08] [-5.68759070e-08 -5.68759070e-08 5.68759070e-08] [-5.68759070e-08 5.68759070e-08 -5.68759070e-08] [ 5.68759070e-08 -5.68759070e-08 -5.68759070e-08] [ 5.68759070e-08 5.68759070e-08 5.68759070e-08] [-5.68759070e-08 -5.68759070e-08 5.68759070e-08] [-5.68759070e-08 5.68759070e-08 -5.68759070e-08] [ 5.68759070e-08 -5.68759070e-08 -5.68759070e-08] [ 5.68759070e-08 5.68759070e-08 5.68759070e-08] [-5.68759070e-08 -5.68759070e-08 5.68759070e-08] [-5.68759070e-08 5.68759070e-08 -5.68759070e-08] [ 5.68759070e-08 -5.68759070e-08 -5.68759070e-08] [ 5.68759070e-08 5.68759070e-08 5.68759070e-08] [-5.68759070e-08 -5.68759070e-08 5.68759070e-08] [-5.68759070e-08 5.68759070e-08 -5.68759070e-08] [ 5.68759070e-08 -5.68759070e-08 -5.68759070e-08]] stress = [ 2.74181550e-06 2.74181550e-06 2.74181550e-06 1.56147765e-27 -9.85540212e-56 -1.04681813e-54] energy per atom = -28.536498326216556 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0