element(s): ['Mg', 'O'] AFLOW prototype label: AB_oI48_72_3j_3j Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['21.6124', '0.28527605', '0.19516111', '0.95240624', '0.83353017', '0.79064237', '0.83435111', '0.37183815', '0.16477261', '0.87177363', '0.66519361', '0.45243077', '0.32885612', '0.29062048', '0.33440807'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'O', 'O', 'O'] representative atom coordinates = [[0.95240624 0.83353017 0. ] [0.79064237 0.83435111 0. ] [0.37183815 0.16477261 0. ] [0.87177363 0.66519361 0. ] [0.45243077 0.32885612 0. ] [0.29062048 0.33440807 0. ]] spacegroup = 72 cell = [[21.6124, 0, 0], [0, 6.1655, 0], [0, 0, 4.2179]] ========================================= Step Time Energy fmax BFGS: 0 12:01:14 -1003.740848 1.118927 BFGS: 1 12:01:14 -1003.813139 1.105354 BFGS: 2 12:01:14 -1003.986893 1.062165 BFGS: 3 12:01:14 -1004.127779 1.018586 BFGS: 4 12:01:14 -1004.250771 0.975217 BFGS: 5 12:01:14 -1004.361197 0.932222 BFGS: 6 12:01:14 -1004.461628 0.889446 BFGS: 7 12:01:14 -1004.554513 0.847053 BFGS: 8 12:01:14 -1004.641704 0.804950 BFGS: 9 12:01:14 -1004.724660 0.763092 BFGS: 10 12:01:15 -1004.804181 0.721454 BFGS: 11 12:01:15 -1004.880974 0.680009 BFGS: 12 12:01:15 -1004.955229 0.638736 BFGS: 13 12:01:15 -1005.027064 0.597606 BFGS: 14 12:01:15 -1005.097720 0.556592 BFGS: 15 12:01:15 -1005.164825 0.515636 BFGS: 16 12:01:15 -1005.229299 0.474742 BFGS: 17 12:01:15 -1005.292291 0.433807 BFGS: 18 12:01:15 -1005.352353 0.392823 BFGS: 19 12:01:16 -1005.408282 0.351783 BFGS: 20 12:01:16 -1005.460135 0.310615 BFGS: 21 12:01:16 -1005.508319 0.269272 BFGS: 22 12:01:16 -1005.552427 0.241708 BFGS: 23 12:01:16 -1005.591642 0.226455 BFGS: 24 12:01:16 -1005.626630 0.206162 BFGS: 25 12:01:16 -1005.656176 0.179981 BFGS: 26 12:01:16 -1005.679910 0.146365 BFGS: 27 12:01:17 -1005.699082 0.101548 BFGS: 28 12:01:17 -1005.708199 0.061742 BFGS: 29 12:01:17 -1005.711985 0.055727 BFGS: 30 12:01:17 -1005.715743 0.035721 BFGS: 31 12:01:17 -1005.716586 0.035378 BFGS: 32 12:01:17 -1005.717320 0.041478 BFGS: 33 12:01:17 -1005.717193 0.042321 BFGS: 34 12:01:17 -1005.717357 0.039120 BFGS: 35 12:01:18 -1005.717328 0.034149 BFGS: 36 12:01:18 -1005.717425 0.030145 BFGS: 37 12:01:18 -1005.717574 0.030360 BFGS: 38 12:01:19 -1005.717738 0.031118 BFGS: 39 12:01:19 -1005.719335 0.029706 BFGS: 40 12:01:19 -1005.720296 0.035964 BFGS: 41 12:01:20 -1005.720943 0.043443 BFGS: 42 12:01:20 -1005.721966 0.039426 BFGS: 43 12:01:20 -1005.722704 0.023008 BFGS: 44 12:01:20 -1005.723198 0.020588 BFGS: 45 12:01:20 -1005.723463 0.018540 BFGS: 46 12:01:20 -1005.723896 0.010330 BFGS: 47 12:01:21 -1005.723955 0.004001 BFGS: 48 12:01:21 -1005.723860 0.001480 BFGS: 49 12:01:21 -1005.723816 0.000614 BFGS: 50 12:01:21 -1005.723837 0.000313 BFGS: 51 12:01:21 -1005.723840 0.000222 BFGS: 52 12:01:21 -1005.723821 0.000200 BFGS: 53 12:01:22 -1005.723835 0.000182 BFGS: 54 12:01:22 -1005.723803 0.000186 BFGS: 55 12:01:22 -1005.723817 0.000185 BFGS: 56 12:01:22 -1005.723815 0.000182 BFGS: 57 12:01:23 -1005.723822 0.000175 BFGS: 58 12:01:23 -1005.723811 0.000170 BFGS: 59 12:01:23 -1005.723828 0.000195 BFGS: 60 12:01:24 -1005.723835 0.000217 BFGS: 61 12:01:24 -1005.723819 0.000202 BFGS: 62 12:01:24 -1005.723813 0.000166 BFGS: 63 12:01:25 -1005.723832 0.000099 BFGS: 64 12:01:25 -1005.724102 0.000059 BFGS: 65 12:01:25 -1005.723852 0.000223 BFGS: 66 12:01:25 -1005.723858 0.000035 BFGS: 67 12:01:26 -1005.723821 0.000030 BFGS: 68 12:01:26 -1005.723826 0.000018 BFGS: 69 12:01:27 -1005.723822 0.000009 BFGS: 70 12:01:27 -1005.723832 0.000003 BFGS: 71 12:01:27 -1005.723802 0.000002 BFGS: 72 12:01:28 -1005.723830 0.000002 BFGS: 73 12:01:28 -1005.723827 0.000001 BFGS: 74 12:01:29 -1005.723842 0.000001 BFGS: 75 12:01:29 -1005.723832 0.000001 BFGS: 76 12:01:29 -1005.723823 0.000001 BFGS: 77 12:01:29 -1005.723856 0.000001 BFGS: 78 12:01:30 -1005.723842 0.000001 BFGS: 79 12:01:30 -1005.723835 0.000001 BFGS: 80 12:01:30 -1005.723811 0.000001 BFGS: 81 12:01:31 -1005.723845 0.000005 BFGS: 82 12:01:31 -1005.723839 0.000001 BFGS: 83 12:01:31 -1005.723834 0.000001 BFGS: 84 12:01:32 -1005.723961 0.000041 BFGS: 85 12:01:32 -1005.723826 0.000005 BFGS: 86 12:01:32 -1005.723827 0.000002 BFGS: 87 12:01:33 -1005.724081 0.000060 BFGS: 88 12:01:33 -1005.723823 0.000018 BFGS: 89 12:01:34 -1005.723821 0.000002 BFGS: 90 12:01:34 -1005.724072 0.000060 BFGS: 91 12:01:35 -1005.723829 0.000001 BFGS: 92 12:01:36 -1005.724079 0.000060 BFGS: 93 12:01:36 -1005.723824 0.000003 BFGS: 94 12:01:37 -1005.723805 0.000002 BFGS: 95 12:01:38 -1005.723838 0.000002 BFGS: 96 12:01:38 -1005.723808 0.000002 BFGS: 97 12:01:38 -1005.723811 0.000001 BFGS: 98 12:01:39 -1005.723810 0.000001 BFGS: 99 12:01:39 -1005.723815 0.000002 BFGS: 100 12:01:40 -1005.723808 0.000001 BFGS: 101 12:01:40 -1005.724062 0.000060 BFGS: 102 12:01:41 -1005.723803 0.000001 BFGS: 103 12:01:42 -1005.723801 0.000001 BFGS: 104 12:01:42 -1005.723818 0.000002 BFGS: 105 12:01:42 -1005.723808 0.000001 BFGS: 106 12:01:42 -1005.723948 0.000040 BFGS: 107 12:01:43 -1005.723840 0.000974 BFGS: 108 12:01:43 -1005.723805 0.000002 BFGS: 109 12:01:43 -1005.723810 0.000001 BFGS: 110 12:01:44 -1005.724063 0.000060 BFGS: 111 12:01:44 -1005.723823 0.000008 BFGS: 112 12:01:44 -1005.723811 0.000001 BFGS: 113 12:01:45 -1005.723814 0.000001 BFGS: 114 12:01:45 -1005.724063 0.000060 BFGS: 115 12:01:45 -1005.723851 0.000049 BFGS: 116 12:01:45 -1005.723802 0.000002 BFGS: 117 12:01:46 -1005.723809 0.000001 BFGS: 118 12:01:46 -1005.724057 0.000060 BFGS: 119 12:01:46 -1005.723805 0.000002 BFGS: 120 12:01:46 -1005.723813 0.000001 BFGS: 121 12:01:46 -1005.724064 0.000060 BFGS: 122 12:01:47 -1005.723808 0.000002 BFGS: 123 12:01:47 -1005.723805 0.000002 BFGS: 124 12:01:47 -1005.723810 0.000001 BFGS: 125 12:01:47 -1005.723816 0.000001 BFGS: 126 12:01:48 -1005.723812 0.000001 BFGS: 127 12:01:48 -1005.723800 0.000001 BFGS: 128 12:01:48 -1005.723809 0.000001 BFGS: 129 12:01:48 -1005.723809 0.000001 BFGS: 130 12:01:48 -1005.723804 0.000001 BFGS: 131 12:01:48 -1005.723946 0.000040 BFGS: 132 12:01:49 -1005.723816 0.000001 BFGS: 133 12:01:49 -1005.723808 0.000001 BFGS: 134 12:01:49 -1005.723808 0.000001 BFGS: 135 12:01:50 -1005.723809 0.000001 BFGS: 136 12:01:50 -1005.723808 0.000001 BFGS: 137 12:01:50 -1005.723812 0.000001 BFGS: 138 12:01:50 -1005.723805 0.000001 BFGS: 139 12:01:51 -1005.723811 0.000001 BFGS: 140 12:01:51 -1005.723808 0.000001 BFGS: 141 12:01:52 -1005.723813 0.000001 BFGS: 142 12:01:52 -1005.723940 0.000040 BFGS: 143 12:01:53 -1005.723813 0.000001 BFGS: 144 12:01:53 -1005.723807 0.000001 BFGS: 145 12:01:53 -1005.723810 0.000001 BFGS: 146 12:01:54 -1005.723807 0.000001 BFGS: 147 12:01:54 -1005.723812 0.000001 BFGS: 148 12:01:54 -1005.723807 0.000001 BFGS: 149 12:01:55 -1005.723810 0.000001 BFGS: 150 12:01:55 -1005.723810 0.000001 BFGS: 151 12:01:55 -1005.723807 0.000001 BFGS: 152 12:01:56 -1005.723947 0.000040 BFGS: 153 12:01:56 -1005.723814 0.000001 BFGS: 154 12:01:56 -1005.723809 0.000001 BFGS: 155 12:01:56 -1005.723806 0.000001 BFGS: 156 12:01:57 -1005.723812 0.000001 BFGS: 157 12:01:57 -1005.723805 0.000001 BFGS: 158 12:01:57 -1005.723811 0.000001 BFGS: 159 12:01:57 -1005.723805 0.000001 BFGS: 160 12:01:58 -1005.724065 0.000060 BFGS: 161 12:01:58 -1005.723817 0.000002 BFGS: 162 12:01:58 -1005.723812 0.000001 BFGS: 163 12:01:58 -1005.723812 0.000001 BFGS: 164 12:01:59 -1005.724071 0.000060 BFGS: 165 12:02:00 -1005.724059 0.000060 BFGS: 166 12:02:00 -1005.723807 0.000002 BFGS: 167 12:02:00 -1005.723813 0.000001 BFGS: 168 12:02:01 -1005.724061 0.000060 BFGS: 169 12:02:01 -1005.723819 0.000002 BFGS: 170 12:02:02 -1005.723807 0.000002 BFGS: 171 12:02:02 -1005.723835 0.000003 BFGS: 172 12:02:03 -1005.724059 0.000060 BFGS: 173 12:02:03 -1005.723826 0.000096 BFGS: 174 12:02:03 -1005.723829 0.000005 BFGS: 175 12:02:03 -1005.723809 0.000002 BFGS: 176 12:02:04 -1005.723809 0.000002 BFGS: 177 12:02:04 -1005.723799 0.000002 BFGS: 178 12:02:04 -1005.723806 0.000001 BFGS: 179 12:02:04 -1005.723811 0.000001 BFGS: 180 12:02:05 -1005.723804 0.000002 BFGS: 181 12:02:05 -1005.723807 0.000001 BFGS: 182 12:02:05 -1005.723807 0.000001 BFGS: 183 12:02:05 -1005.723803 0.000002 BFGS: 184 12:02:05 -1005.723807 0.000001 BFGS: 185 12:02:05 -1005.723810 0.000001 BFGS: 186 12:02:06 -1005.723809 0.000001 BFGS: 187 12:02:06 -1005.723805 0.000001 BFGS: 188 12:02:06 -1005.723791 0.000002 BFGS: 189 12:02:06 -1005.723806 0.000001 BFGS: 190 12:02:06 -1005.723801 0.000001 BFGS: 191 12:02:06 -1005.723802 0.000001 BFGS: 192 12:02:07 -1005.723799 0.000001 BFGS: 193 12:02:07 -1005.723802 0.000001 BFGS: 194 12:02:07 -1005.723800 0.000001 BFGS: 195 12:02:07 -1005.723801 0.000001 BFGS: 196 12:02:07 -1005.723799 0.000001 BFGS: 197 12:02:07 -1005.724054 0.000060 BFGS: 198 12:02:07 -1005.723806 0.000002 BFGS: 199 12:02:08 -1005.723801 0.000001 BFGS: 200 12:02:08 -1005.723812 0.000001 BFGS: 201 12:02:08 -1005.723806 0.000001 BFGS: 202 12:02:08 -1005.723804 0.000002 BFGS: 203 12:02:08 -1005.723811 0.000001 BFGS: 204 12:02:08 -1005.723807 0.000001 BFGS: 205 12:02:08 -1005.723807 0.000001 BFGS: 206 12:02:08 -1005.723812 0.000001 BFGS: 207 12:02:08 -1005.723810 0.000001 BFGS: 208 12:02:08 -1005.723807 0.000001 BFGS: 209 12:02:08 -1005.723808 0.000001 BFGS: 210 12:02:08 -1005.723810 0.000001 BFGS: 211 12:02:08 -1005.723807 0.000001 BFGS: 212 12:02:08 -1005.723807 0.000001 BFGS: 213 12:02:09 -1005.723811 0.000001 BFGS: 214 12:02:09 -1005.724059 0.000060 BFGS: 215 12:02:09 -1005.723809 0.000001 BFGS: 216 12:02:09 -1005.723802 0.000001 BFGS: 217 12:02:09 -1005.723807 0.000001 BFGS: 218 12:02:09 -1005.723808 0.000001 BFGS: 219 12:02:09 -1005.723804 0.000001 BFGS: 220 12:02:09 -1005.723809 0.000001 BFGS: 221 12:02:09 -1005.723815 0.000001 BFGS: 222 12:02:09 -1005.723814 0.000001 BFGS: 223 12:02:09 -1005.723811 0.000001 BFGS: 224 12:02:09 -1005.723811 0.000001 BFGS: 225 12:02:09 -1005.723815 0.000001 BFGS: 226 12:02:09 -1005.723808 0.000001 BFGS: 227 12:02:09 -1005.724065 0.000060 BFGS: 228 12:02:09 -1005.724065 0.000060 BFGS: 229 12:02:09 -1005.723800 0.000002 BFGS: 230 12:02:09 -1005.723811 0.000001 BFGS: 231 12:02:09 -1005.724063 0.000060 BFGS: 232 12:02:09 -1005.723810 0.000003 BFGS: 233 12:02:10 -1005.723804 0.000002 BFGS: 234 12:02:10 -1005.723802 0.000003 BFGS: 235 12:02:10 -1005.723810 0.000002 BFGS: 236 12:02:10 -1005.723799 0.000002 BFGS: 237 12:02:10 -1005.723811 0.000001 BFGS: 238 12:02:10 -1005.723810 0.000001 BFGS: 239 12:02:11 -1005.723813 0.000001 BFGS: 240 12:02:11 -1005.723805 0.000001 BFGS: 241 12:02:11 -1005.723810 0.000001 BFGS: 242 12:02:11 -1005.723807 0.000001 BFGS: 243 12:02:11 -1005.723809 0.000001 BFGS: 244 12:02:11 -1005.723810 0.000001 BFGS: 245 12:02:11 -1005.723808 0.000001 BFGS: 246 12:02:12 -1005.723806 0.000001 BFGS: 247 12:02:12 -1005.723812 0.000001 BFGS: 248 12:02:12 -1005.723809 0.000001 BFGS: 249 12:02:12 -1005.723809 0.000001 BFGS: 250 12:02:12 -1005.723808 0.000001 BFGS: 251 12:02:13 -1005.723809 0.000001 BFGS: 252 12:02:13 -1005.723810 0.000001 BFGS: 253 12:02:13 -1005.723809 0.000001 BFGS: 254 12:02:13 -1005.724058 0.000060 BFGS: 255 12:02:13 -1005.723798 0.000002 BFGS: 256 12:02:13 -1005.723801 0.000001 BFGS: 257 12:02:13 -1005.723807 0.000001 BFGS: 258 12:02:13 -1005.723806 0.000001 BFGS: 259 12:02:13 -1005.723808 0.000001 BFGS: 260 12:02:14 -1005.724060 0.000060 BFGS: 261 12:02:14 -1005.723801 0.000001 BFGS: 262 12:02:14 -1005.723804 0.000001 BFGS: 263 12:02:14 -1005.723803 0.000001 BFGS: 264 12:02:14 -1005.723809 0.000001 BFGS: 265 12:02:14 -1005.723801 0.000001 BFGS: 266 12:02:14 -1005.723809 0.000001 BFGS: 267 12:02:14 -1005.723808 0.000001 BFGS: 268 12:02:14 -1005.723806 0.000001 BFGS: 269 12:02:14 -1005.723804 0.000001 BFGS: 270 12:02:14 -1005.723813 0.000001 BFGS: 271 12:02:14 -1005.723804 0.000001 BFGS: 272 12:02:14 -1005.723806 0.000001 BFGS: 273 12:02:14 -1005.723807 0.000001 BFGS: 274 12:02:15 -1005.723809 0.000001 BFGS: 275 12:02:15 -1005.723938 0.000040 BFGS: 276 12:02:15 -1005.723809 0.000001 BFGS: 277 12:02:15 -1005.723807 0.000001 BFGS: 278 12:02:15 -1005.723805 0.000001 BFGS: 279 12:02:15 -1005.723804 0.000001 BFGS: 280 12:02:15 -1005.724066 0.000060 BFGS: 281 12:02:15 -1005.723799 0.000001 BFGS: 282 12:02:15 -1005.723803 0.000001 BFGS: 283 12:02:15 -1005.723805 0.000001 BFGS: 284 12:02:15 -1005.723802 0.000001 BFGS: 285 12:02:15 -1005.723806 0.000001 BFGS: 286 12:02:15 -1005.723802 0.000001 BFGS: 287 12:02:15 -1005.723809 0.000001 BFGS: 288 12:02:15 -1005.723803 0.000001 BFGS: 289 12:02:15 -1005.723809 0.000001 BFGS: 290 12:02:16 -1005.723805 0.000001 BFGS: 291 12:02:16 -1005.724059 0.000060 BFGS: 292 12:02:16 -1005.723800 0.000001 BFGS: 293 12:02:16 -1005.723802 0.000001 BFGS: 294 12:02:16 -1005.723807 0.000001 BFGS: 295 12:02:16 -1005.723805 0.000001 BFGS: 296 12:02:16 -1005.723808 0.000001 BFGS: 297 12:02:16 -1005.724063 0.000060 BFGS: 298 12:02:16 -1005.723800 0.000001 BFGS: 299 12:02:16 -1005.723802 0.000001 BFGS: 300 12:02:16 -1005.724057 0.000060 BFGS: 301 12:02:16 -1005.723801 0.000001 BFGS: 302 12:02:17 -1005.723799 0.000001 BFGS: 303 12:02:17 -1005.723799 0.000001 BFGS: 304 12:02:17 -1005.723810 0.000001 BFGS: 305 12:02:17 -1005.723804 0.000001 BFGS: 306 12:02:18 -1005.723801 0.000001 BFGS: 307 12:02:18 -1005.723809 0.000001 BFGS: 308 12:02:18 -1005.723811 0.000001 BFGS: 309 12:02:18 -1005.723806 0.000001 BFGS: 310 12:02:18 -1005.723808 0.000001 BFGS: 311 12:02:18 -1005.723813 0.000001 BFGS: 312 12:02:19 -1005.723808 0.000001 BFGS: 313 12:02:19 -1005.723810 0.000001 BFGS: 314 12:02:19 -1005.724058 0.000060 BFGS: 315 12:02:19 -1005.723805 0.000001 BFGS: 316 12:02:19 -1005.723805 0.000001 BFGS: 317 12:02:19 -1005.723809 0.000001 BFGS: 318 12:02:19 -1005.723808 0.000001 BFGS: 319 12:02:20 -1005.723802 0.000001 BFGS: 320 12:02:20 -1005.723809 0.000001 BFGS: 321 12:02:20 -1005.723809 0.000001 BFGS: 322 12:02:20 -1005.723806 0.000001 BFGS: 323 12:02:20 -1005.723810 0.000001 BFGS: 324 12:02:20 -1005.723806 0.000001 BFGS: 325 12:02:20 -1005.724062 0.000060 BFGS: 326 12:02:20 -1005.723803 0.000001 BFGS: 327 12:02:20 -1005.723804 0.000001 BFGS: 328 12:02:20 -1005.723944 0.000040 BFGS: 329 12:02:21 -1005.723806 0.000001 BFGS: 330 12:02:21 -1005.723806 0.000001 BFGS: 331 12:02:21 -1005.723807 0.000001 BFGS: 332 12:02:21 -1005.724058 0.000060 BFGS: 333 12:02:21 -1005.723807 0.000001 BFGS: 334 12:02:21 -1005.723799 0.000001 BFGS: 335 12:02:21 -1005.723808 0.000001 BFGS: 336 12:02:22 -1005.723804 0.000001 BFGS: 337 12:02:22 -1005.723808 0.000001 BFGS: 338 12:02:22 -1005.723804 0.000001 BFGS: 339 12:02:22 -1005.723808 0.000001 BFGS: 340 12:02:22 -1005.723811 0.000001 BFGS: 341 12:02:23 -1005.723802 0.000001 BFGS: 342 12:02:23 -1005.723808 0.000001 BFGS: 343 12:02:23 -1005.723808 0.000001 BFGS: 344 12:02:23 -1005.724054 0.000060 BFGS: 345 12:02:23 -1005.724057 0.000060 BFGS: 346 12:02:23 -1005.724057 0.000060 BFGS: 347 12:02:23 -1005.723794 0.000001 BFGS: 348 12:02:23 -1005.723798 0.000001 BFGS: 349 12:02:24 -1005.724060 0.000060 BFGS: 350 12:02:24 -1005.723802 0.000002 BFGS: 351 12:02:24 -1005.723796 0.000001 BFGS: 352 12:02:24 -1005.724063 0.000060 BFGS: 353 12:02:24 -1005.724064 0.000060 BFGS: 354 12:02:25 -1005.723817 0.000002 BFGS: 355 12:02:25 -1005.723803 0.000002 BFGS: 356 12:02:25 -1005.723800 0.000003 BFGS: 357 12:02:25 -1005.724067 0.000060 BFGS: 358 12:02:25 -1005.723844 0.000008 BFGS: 359 12:02:25 -1005.724066 0.000060 BFGS: 360 12:02:25 -1005.724072 0.000060 BFGS: 361 12:02:25 -1005.723853 0.000035 BFGS: 362 12:02:25 -1005.723829 0.000003 BFGS: 363 12:02:25 -1005.723804 0.000001 BFGS: 364 12:02:25 -1005.723805 0.000001 BFGS: 365 12:02:26 -1005.723808 0.000001 BFGS: 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-1005.723802 0.000002 BFGS: 9763 12:09:11 -1005.724057 0.000059 BFGS: 9764 12:09:11 -1005.723803 0.000002 BFGS: 9765 12:09:11 -1005.723802 0.000002 BFGS: 9766 12:09:11 -1005.723806 0.000002 BFGS: 9767 12:09:11 -1005.723802 0.000002 BFGS: 9768 12:09:12 -1005.723799 0.000002 BFGS: 9769 12:09:12 -1005.723802 0.000002 BFGS: 9770 12:09:12 -1005.723804 0.000002 BFGS: 9771 12:09:12 -1005.723803 0.000002 BFGS: 9772 12:09:12 -1005.723806 0.000002 BFGS: 9773 12:09:12 -1005.723806 0.000002 BFGS: 9774 12:09:12 -1005.723803 0.000002 BFGS: 9775 12:09:12 -1005.723804 0.000002 BFGS: 9776 12:09:12 -1005.723803 0.000002 BFGS: 9777 12:09:12 -1005.723806 0.000002 BFGS: 9778 12:09:12 -1005.723806 0.000002 BFGS: 9779 12:09:12 -1005.723803 0.000002 BFGS: 9780 12:09:12 -1005.723804 0.000002 BFGS: 9781 12:09:12 -1005.723806 0.000002 BFGS: 9782 12:09:12 -1005.723803 0.000002 BFGS: 9783 12:09:12 -1005.723806 0.000002 BFGS: 9784 12:09:13 -1005.723802 0.000002 BFGS: 9785 12:09:13 -1005.723806 0.000002 BFGS: 9786 12:09:13 -1005.723806 0.000002 BFGS: 9787 12:09:13 -1005.723802 0.000002 BFGS: 9788 12:09:13 -1005.724059 0.000059 BFGS: 9789 12:09:13 -1005.724158 0.000090 BFGS: 9790 12:09:13 -1005.723803 0.000002 BFGS: 9791 12:09:13 -1005.723802 0.000002 BFGS: 9792 12:09:13 -1005.723805 0.000002 BFGS: 9793 12:09:13 -1005.723806 0.000002 BFGS: 9794 12:09:13 -1005.723802 0.000002 BFGS: 9795 12:09:13 -1005.723801 0.000002 BFGS: 9796 12:09:13 -1005.723803 0.000002 BFGS: 9797 12:09:13 -1005.723805 0.000002 BFGS: 9798 12:09:13 -1005.723803 0.000002 BFGS: 9799 12:09:13 -1005.724058 0.000059 BFGS: 9800 12:09:13 -1005.723802 0.000002 BFGS: 9801 12:09:13 -1005.723806 0.000002 BFGS: 9802 12:09:13 -1005.723802 0.000002 BFGS: 9803 12:09:14 -1005.723802 0.000002 BFGS: 9804 12:09:14 -1005.723802 0.000002 BFGS: 9805 12:09:14 -1005.723803 0.000002 BFGS: 9806 12:09:14 -1005.724056 0.000059 BFGS: 9807 12:09:14 -1005.723802 0.000002 BFGS: 9808 12:09:14 -1005.724060 0.000059 BFGS: 9809 12:09:14 -1005.723802 0.000002 BFGS: 9810 12:09:14 -1005.723803 0.000002 BFGS: 9811 12:09:14 -1005.723802 0.000002 BFGS: 9812 12:09:14 -1005.723800 0.000002 BFGS: 9813 12:09:14 -1005.723801 0.000002 BFGS: 9814 12:09:14 -1005.723799 0.000002 BFGS: 9815 12:09:14 -1005.723806 0.000002 BFGS: 9816 12:09:14 -1005.723803 0.000002 BFGS: 9817 12:09:14 -1005.723804 0.000002 BFGS: 9818 12:09:14 -1005.723803 0.000002 BFGS: 9819 12:09:14 -1005.724060 0.000059 BFGS: 9820 12:09:14 -1005.723802 0.000002 BFGS: 9821 12:09:14 -1005.723806 0.000002 BFGS: 9822 12:09:15 -1005.723802 0.000002 BFGS: 9823 12:09:15 -1005.723801 0.000002 BFGS: 9824 12:09:15 -1005.723802 0.000002 BFGS: 9825 12:09:15 -1005.724059 0.000059 BFGS: 9826 12:09:15 -1005.723802 0.000002 BFGS: 9827 12:09:15 -1005.723805 0.000002 BFGS: 9828 12:09:15 -1005.723802 0.000002 BFGS: 9829 12:09:15 -1005.724054 0.000059 BFGS: 9830 12:09:15 -1005.723802 0.000002 BFGS: 9831 12:09:15 -1005.723804 0.000002 BFGS: 9832 12:09:15 -1005.723802 0.000002 BFGS: 9833 12:09:15 -1005.723800 0.000002 BFGS: 9834 12:09:15 -1005.723801 0.000002 BFGS: 9835 12:09:15 -1005.723803 0.000002 BFGS: 9836 12:09:15 -1005.723802 0.000002 BFGS: 9837 12:09:16 -1005.723806 0.000002 BFGS: 9838 12:09:16 -1005.723806 0.000002 BFGS: 9839 12:09:16 -1005.723803 0.000002 BFGS: 9840 12:09:16 -1005.724058 0.000059 BFGS: 9841 12:09:16 -1005.723802 0.000002 BFGS: 9842 12:09:16 -1005.723805 0.000002 BFGS: 9843 12:09:16 -1005.723802 0.000002 BFGS: 9844 12:09:16 -1005.723802 0.000002 BFGS: 9845 12:09:16 -1005.723804 0.000002 BFGS: 9846 12:09:16 -1005.723802 0.000002 BFGS: 9847 12:09:16 -1005.723806 0.000002 BFGS: 9848 12:09:16 -1005.723802 0.000002 BFGS: 9849 12:09:16 -1005.723805 0.000002 BFGS: 9850 12:09:16 -1005.723803 0.000002 BFGS: 9851 12:09:16 -1005.723806 0.000002 BFGS: 9852 12:09:16 -1005.723806 0.000002 BFGS: 9853 12:09:16 -1005.723802 0.000002 BFGS: 9854 12:09:16 -1005.723806 0.000002 BFGS: 9855 12:09:16 -1005.723806 0.000002 BFGS: 9856 12:09:16 -1005.723803 0.000002 BFGS: 9857 12:09:16 -1005.723804 0.000002 BFGS: 9858 12:09:16 -1005.723803 0.000002 BFGS: 9859 12:09:16 -1005.723806 0.000002 BFGS: 9860 12:09:17 -1005.723806 0.000002 BFGS: 9861 12:09:17 -1005.723802 0.000002 BFGS: 9862 12:09:17 -1005.723806 0.000002 BFGS: 9863 12:09:17 -1005.723806 0.000002 BFGS: 9864 12:09:17 -1005.723802 0.000002 BFGS: 9865 12:09:17 -1005.723805 0.000002 BFGS: 9866 12:09:17 -1005.723803 0.000002 BFGS: 9867 12:09:17 -1005.723806 0.000002 BFGS: 9868 12:09:17 -1005.724059 0.000059 BFGS: 9869 12:09:17 -1005.723802 0.000002 BFGS: 9870 12:09:17 -1005.723806 0.000002 BFGS: 9871 12:09:17 -1005.723802 0.000002 BFGS: 9872 12:09:17 -1005.723801 0.000002 BFGS: 9873 12:09:17 -1005.723803 0.000002 BFGS: 9874 12:09:17 -1005.723806 0.000002 BFGS: 9875 12:09:17 -1005.723802 0.000002 BFGS: 9876 12:09:17 -1005.723805 0.000002 BFGS: 9877 12:09:17 -1005.723806 0.000002 BFGS: 9878 12:09:17 -1005.723803 0.000002 BFGS: 9879 12:09:17 -1005.723806 0.000002 BFGS: 9880 12:09:17 -1005.724056 0.000059 BFGS: 9881 12:09:17 -1005.723802 0.000002 BFGS: 9882 12:09:17 -1005.724059 0.000059 BFGS: 9883 12:09:17 -1005.723802 0.000002 BFGS: 9884 12:09:17 -1005.723803 0.000002 BFGS: 9885 12:09:17 -1005.723801 0.000002 BFGS: 9886 12:09:17 -1005.723802 0.000002 BFGS: 9887 12:09:17 -1005.723800 0.000002 BFGS: 9888 12:09:17 -1005.724056 0.000059 BFGS: 9889 12:09:18 -1005.723803 0.000002 BFGS: 9890 12:09:18 -1005.724055 0.000059 BFGS: 9891 12:09:18 -1005.723803 0.000002 BFGS: 9892 12:09:18 -1005.723803 0.000002 BFGS: 9893 12:09:18 -1005.723806 0.000002 BFGS: 9894 12:09:18 -1005.723800 0.000002 BFGS: 9895 12:09:18 -1005.724055 0.000059 BFGS: 9896 12:09:18 -1005.723802 0.000002 BFGS: 9897 12:09:18 -1005.723804 0.000002 BFGS: 9898 12:09:18 -1005.724055 0.000059 BFGS: 9899 12:09:18 -1005.723802 0.000002 BFGS: 9900 12:09:18 -1005.723802 0.000002 BFGS: 9901 12:09:18 -1005.723802 0.000002 BFGS: 9902 12:09:18 -1005.723801 0.000002 BFGS: 9903 12:09:18 -1005.723800 0.000002 BFGS: 9904 12:09:18 -1005.723804 0.000002 BFGS: 9905 12:09:18 -1005.723802 0.000002 BFGS: 9906 12:09:18 -1005.723804 0.000002 BFGS: 9907 12:09:18 -1005.723803 0.000002 BFGS: 9908 12:09:18 -1005.723805 0.000002 BFGS: 9909 12:09:18 -1005.723806 0.000002 BFGS: 9910 12:09:18 -1005.723802 0.000002 BFGS: 9911 12:09:18 -1005.723805 0.000002 BFGS: 9912 12:09:18 -1005.723803 0.000002 BFGS: 9913 12:09:18 -1005.723805 0.000002 BFGS: 9914 12:09:18 -1005.724060 0.000059 BFGS: 9915 12:09:18 -1005.723802 0.000002 BFGS: 9916 12:09:18 -1005.723805 0.000002 BFGS: 9917 12:09:18 -1005.723802 0.000002 BFGS: 9918 12:09:18 -1005.723801 0.000002 BFGS: 9919 12:09:18 -1005.723802 0.000002 BFGS: 9920 12:09:18 -1005.723805 0.000002 BFGS: 9921 12:09:18 -1005.723802 0.000002 BFGS: 9922 12:09:19 -1005.723804 0.000002 BFGS: 9923 12:09:19 -1005.723803 0.000002 BFGS: 9924 12:09:19 -1005.723806 0.000002 BFGS: 9925 12:09:19 -1005.723806 0.000002 BFGS: 9926 12:09:19 -1005.723803 0.000002 BFGS: 9927 12:09:19 -1005.723804 0.000002 BFGS: 9928 12:09:19 -1005.723806 0.000002 BFGS: 9929 12:09:19 -1005.723803 0.000002 BFGS: 9930 12:09:19 -1005.724059 0.000059 BFGS: 9931 12:09:19 -1005.723802 0.000002 BFGS: 9932 12:09:19 -1005.723806 0.000002 BFGS: 9933 12:09:19 -1005.723802 0.000002 BFGS: 9934 12:09:19 -1005.723802 0.000002 BFGS: 9935 12:09:19 -1005.723801 0.000002 BFGS: 9936 12:09:19 -1005.723806 0.000002 BFGS: 9937 12:09:19 -1005.724056 0.000059 BFGS: 9938 12:09:19 -1005.723803 0.000002 BFGS: 9939 12:09:19 -1005.723805 0.000002 BFGS: 9940 12:09:19 -1005.723800 0.000002 BFGS: 9941 12:09:19 -1005.723801 0.000002 BFGS: 9942 12:09:19 -1005.723803 0.000002 BFGS: 9943 12:09:19 -1005.723802 0.000002 BFGS: 9944 12:09:19 -1005.723806 0.000002 BFGS: 9945 12:09:19 -1005.723802 0.000002 BFGS: 9946 12:09:19 -1005.724058 0.000059 BFGS: 9947 12:09:19 -1005.723802 0.000002 BFGS: 9948 12:09:19 -1005.723806 0.000002 BFGS: 9949 12:09:19 -1005.723802 0.000002 BFGS: 9950 12:09:20 -1005.723802 0.000002 BFGS: 9951 12:09:20 -1005.723801 0.000002 BFGS: 9952 12:09:20 -1005.723805 0.000002 BFGS: 9953 12:09:20 -1005.723802 0.000002 BFGS: 9954 12:09:20 -1005.723806 0.000002 BFGS: 9955 12:09:20 -1005.723806 0.000002 BFGS: 9956 12:09:20 -1005.723802 0.000002 BFGS: 9957 12:09:20 -1005.723805 0.000002 BFGS: 9958 12:09:20 -1005.724056 0.000059 BFGS: 9959 12:09:20 -1005.723802 0.000002 BFGS: 9960 12:09:20 -1005.723806 0.000002 BFGS: 9961 12:09:20 -1005.723802 0.000002 BFGS: 9962 12:09:20 -1005.723801 0.000002 BFGS: 9963 12:09:20 -1005.723806 0.000002 BFGS: 9964 12:09:20 -1005.723802 0.000002 BFGS: 9965 12:09:20 -1005.723806 0.000002 BFGS: 9966 12:09:20 -1005.723802 0.000002 BFGS: 9967 12:09:20 -1005.723805 0.000002 BFGS: 9968 12:09:20 -1005.723806 0.000002 BFGS: 9969 12:09:20 -1005.723802 0.000002 BFGS: 9970 12:09:20 -1005.723806 0.000002 BFGS: 9971 12:09:20 -1005.723806 0.000002 BFGS: 9972 12:09:20 -1005.723803 0.000002 BFGS: 9973 12:09:20 -1005.723805 0.000002 BFGS: 9974 12:09:20 -1005.723803 0.000002 BFGS: 9975 12:09:20 -1005.724059 0.000059 BFGS: 9976 12:09:20 -1005.723802 0.000002 BFGS: 9977 12:09:20 -1005.723806 0.000002 BFGS: 9978 12:09:20 -1005.724056 0.000059 BFGS: 9979 12:09:20 -1005.723939 0.000040 BFGS: 9980 12:09:20 -1005.724056 0.000059 BFGS: 9981 12:09:20 -1005.724054 0.000059 BFGS: 9982 12:09:20 -1005.723800 0.000002 BFGS: 9983 12:09:20 -1005.723803 0.000002 BFGS: 9984 12:09:20 -1005.723803 0.000002 BFGS: 9985 12:09:21 -1005.723802 0.000002 BFGS: 9986 12:09:21 -1005.723804 0.000002 BFGS: 9987 12:09:21 -1005.723801 0.000002 BFGS: 9988 12:09:21 -1005.723802 0.000002 BFGS: 9989 12:09:21 -1005.723801 0.000002 BFGS: 9990 12:09:21 -1005.723804 0.000002 BFGS: 9991 12:09:21 -1005.723802 0.000002 BFGS: 9992 12:09:21 -1005.723806 0.000002 BFGS: 9993 12:09:21 -1005.724059 0.000059 BFGS: 9994 12:09:21 -1005.724056 0.000059 BFGS: 9995 12:09:21 -1005.724055 0.000059 BFGS: 9996 12:09:21 -1005.723800 0.000002 BFGS: 9997 12:09:21 -1005.723803 0.000002 BFGS: 9998 12:09:21 -1005.723803 0.000002 BFGS: 9999 12:09:21 -1005.724053 0.000059 BFGS: 10000 12:09:21 -1005.723802 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.367879848608307e-06 eV/Angstrom Maximum stress component: 1.410384668897632e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', '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 = [[9.52465145e-01 8.34425204e-01 0.00000000e+00] [4.75348555e-02 1.65574796e-01 0.00000000e+00] [5.47534855e-01 3.34425204e-01 0.00000000e+00] [4.52465145e-01 6.65574796e-01 0.00000000e+00] [4.52465145e-01 3.34425204e-01 5.00000000e-01] [5.47534855e-01 6.65574796e-01 5.00000000e-01] [4.75348555e-02 8.34425204e-01 5.00000000e-01] [9.52465145e-01 1.65574796e-01 5.00000000e-01] [7.90790090e-01 8.34659168e-01 1.45085819e-33] [2.09209910e-01 1.65340832e-01 0.00000000e+00] [7.09209910e-01 3.34659168e-01 0.00000000e+00] [2.90790090e-01 6.65340832e-01 0.00000000e+00] [2.90790090e-01 3.34659168e-01 5.00000000e-01] [7.09209910e-01 6.65340832e-01 5.00000000e-01] [2.09209910e-01 8.34659168e-01 5.00000000e-01] [7.90790090e-01 1.65340832e-01 5.00000000e-01] [3.72745514e-01 1.63571667e-01 1.38065538e-33] [6.27254486e-01 8.36428333e-01 0.00000000e+00] [1.27254486e-01 6.63571667e-01 0.00000000e+00] [8.72745514e-01 3.36428333e-01 0.00000000e+00] [8.72745514e-01 6.63571667e-01 5.00000000e-01] [1.27254486e-01 3.36428333e-01 5.00000000e-01] [6.27254486e-01 1.63571667e-01 5.00000000e-01] [3.72745514e-01 8.36428333e-01 5.00000000e-01] [8.72774213e-01 6.64733559e-01 0.00000000e+00] [1.27225787e-01 3.35266441e-01 0.00000000e+00] [6.27225787e-01 1.64733559e-01 0.00000000e+00] [3.72774213e-01 8.35266441e-01 0.00000000e+00] [3.72774213e-01 1.64733559e-01 5.00000000e-01] [6.27225787e-01 8.35266441e-01 5.00000000e-01] [1.27225787e-01 6.64733559e-01 5.00000000e-01] [8.72774213e-01 3.35266441e-01 5.00000000e-01] [4.52453801e-01 3.30803910e-01 0.00000000e+00] [5.47546199e-01 6.69196090e-01 0.00000000e+00] [4.75461986e-02 8.30803910e-01 0.00000000e+00] [9.52453801e-01 1.69196090e-01 0.00000000e+00] [9.52453801e-01 8.30803910e-01 5.00000000e-01] [4.75461986e-02 1.69196090e-01 5.00000000e-01] [5.47546199e-01 3.30803910e-01 5.00000000e-01] [4.52453801e-01 6.69196090e-01 5.00000000e-01] [2.90762840e-01 3.34819184e-01 1.21684881e-33] [7.09237160e-01 6.65180816e-01 0.00000000e+00] [2.09237160e-01 8.34819184e-01 2.57410325e-33] [7.90762840e-01 1.65180816e-01 0.00000000e+00] [7.90762840e-01 8.34819184e-01 5.00000000e-01] [2.09237160e-01 1.65180816e-01 5.00000000e-01] [7.09237160e-01 3.34819184e-01 5.00000000e-01] [2.90762840e-01 6.65180816e-01 5.00000000e-01]] cellpar = Cell([[20.940349136334593, 1.3457747727418798e-36, 1.8373052727067546e-47], [1.3855225665706827e-37, 6.059005051555764, 1.3607359117749365e-18], [1.1819129528759846e-46, 9.371813275636145e-19, 4.1150698653914475]]) forces = [[ 2.33287965e-07 4.53003446e-07 1.01735855e-25] [-2.33287965e-07 -4.53003446e-07 -1.01735855e-25] [-2.33287965e-07 4.53003446e-07 1.01735855e-25] [ 2.33287965e-07 -4.53003446e-07 -1.01735855e-25] [ 2.33287965e-07 4.53003446e-07 1.01735855e-25] [-2.33287965e-07 -4.53003446e-07 -1.01735855e-25] [-2.33287965e-07 4.53003446e-07 1.01735855e-25] [ 2.33287965e-07 -4.53003446e-07 -1.01735855e-25] [-5.97405484e-07 2.56645413e-07 5.76376198e-26] [ 5.97405484e-07 -2.56645413e-07 -5.76376198e-26] [ 5.97405484e-07 2.56645413e-07 5.76376198e-26] [-5.97405484e-07 -2.56645413e-07 -5.76376198e-26] [-5.97405484e-07 2.56645413e-07 5.76376198e-26] [ 5.97405484e-07 -2.56645413e-07 -5.76376198e-26] [ 5.97405484e-07 2.56645413e-07 5.76376198e-26] [-5.97405484e-07 -2.56645413e-07 -5.76376198e-26] [ 6.10092437e-07 9.30941722e-08 2.09071592e-26] [-6.10092437e-07 -9.30941722e-08 -2.09071592e-26] [-6.10092437e-07 9.30941722e-08 2.09071592e-26] [ 6.10092437e-07 -9.30941722e-08 -2.09071592e-26] [ 6.10092437e-07 9.30941722e-08 2.09071592e-26] [-6.10092437e-07 -9.30941722e-08 -2.09071592e-26] [-6.10092437e-07 9.30941722e-08 2.09071592e-26] [ 6.10092437e-07 -9.30941722e-08 -2.09071592e-26] [ 4.07626458e-07 -1.36787985e-06 -3.07199485e-25] [-4.07626458e-07 1.36787985e-06 3.07199485e-25] [-4.07626458e-07 -1.36787985e-06 -3.07199485e-25] [ 4.07626458e-07 1.36787985e-06 3.07199485e-25] [ 4.07626458e-07 -1.36787985e-06 -3.07199485e-25] [-4.07626458e-07 1.36787985e-06 3.07199485e-25] [-4.07626458e-07 -1.36787985e-06 -3.07199485e-25] [ 4.07626458e-07 1.36787985e-06 3.07199485e-25] [-1.24693170e-06 -4.17078171e-07 -9.36677293e-26] [ 1.24693170e-06 4.17078171e-07 9.36677293e-26] [ 1.24693170e-06 -4.17078171e-07 -9.36677293e-26] [-1.24693170e-06 4.17078171e-07 9.36677293e-26] [-1.24693170e-06 -4.17078171e-07 -9.36677293e-26] [ 1.24693170e-06 4.17078171e-07 9.36677293e-26] [ 1.24693170e-06 -4.17078171e-07 -9.36677293e-26] [-1.24693170e-06 4.17078171e-07 9.36677293e-26] [-6.56190622e-07 -1.80896884e-07 -4.06259582e-26] [ 6.56190622e-07 1.80896884e-07 4.06259582e-26] [ 6.56190622e-07 -1.80896884e-07 -4.06259582e-26] [-6.56190622e-07 1.80896884e-07 4.06259582e-26] [-6.56190622e-07 -1.80896884e-07 -4.06259582e-26] [ 6.56190622e-07 1.80896884e-07 4.06259582e-26] [ 6.56190622e-07 -1.80896884e-07 -4.06259582e-26] [-6.56190622e-07 1.80896884e-07 4.06259582e-26]] stress = [-9.55396042e-08 -5.83370667e-08 -1.41038467e-07 4.49604250e-26 7.10584938e-52 -3.10874575e-33] energy per atom = -20.952579208266943 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0