element(s): ['Mg', 'O'] AFLOW prototype label: AB_mC48_8_12a_12a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17', 'x18', 'z18', 'x19', 'z19', 'x20', 'z20', 'x21', 'z21', 'x22', 'z22', 'x23', 'z23', 'x24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5522', '0.13591393', '0.29653807', '85.6164', '0.68673331', '0.073204129', '0.96805716', '0.15520892', '0.56745479', '0.055611253', '0.14133548', '0.34927554', '0.43655865', '0.44411765', '0.25654234', '0.35836699', '0.42189095', '0.82011099', '0.12764486', '0.75157787', '0.0117184', '0.7397054', '0.55117795', '0.44269807', '0.71412678', '0.62728515', '0.85157666', '0.53682676', '0.4883843', '0.63335729', '0.19102734', '0.54147162', '0.062883864', '0.92951187', '0.37104532', '0.6403909', '0.078609443', '0.542262', '0.21150996', '0.16065007', '0.66172143', '0.83502301', '0.94346668', '0.91700295', '0.9133776', '0.35476684', '0.61867867', '0.24373342', '0.77962004', '0.45679106', '0.50304803', '0.23359023'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.31326669 0. 0.92679587] [0.03194284 0. 0.84479108] [0.43254521 0. 0.94438875] [0.85866452 0. 0.65072446] [0.56344135 0. 0.55588235] [0.74345766 0. 0.64163301] [0.57810905 0. 0.17988901] [0.87235514 0. 0.24842213] [0.9882816 0. 0.2602946 ] [0.44882205 0. 0.55730193] [0.28587322 0. 0.37271485] [0.14842334 0. 0.46317324] [0.5116157 0. 0.36664271] [0.80897266 0. 0.45852838] [0.93711614 0. 0.07048813] [0.62895468 0. 0.3596091 ] [0.92139056 0. 0.457738 ] [0.78849004 0. 0.83934993] [0.33827857 0. 0.16497699] [0.05653332 0. 0.08299705] [0.0866224 0. 0.64523316] [0.38132133 0. 0.75626658] [0.22037996 0. 0.54320894] [0.49695197 0. 0.76640977]] spacegroup = 8 cell = [[25.5522, 0, 0], [0, 3.4729, 0], [0.5791529360389, 0, 7.5550341969231]] ========================================= Step Time Energy fmax BFGS: 0 12:25:57 -1001.850333 2.099284 BFGS: 1 12:25:58 -1002.251139 1.330695 BFGS: 2 12:25:58 -1002.685181 1.220681 BFGS: 3 12:25:58 -1002.912356 1.128385 BFGS: 4 12:25:59 -1003.086765 1.054561 BFGS: 5 12:25:59 -1003.230165 0.995159 BFGS: 6 12:25:59 -1003.351463 0.945196 BFGS: 7 12:25:59 -1003.458248 0.900522 BFGS: 8 12:25:59 -1003.555428 0.858485 BFGS: 9 12:25:59 -1003.645986 0.817679 BFGS: 10 12:25:59 -1003.731377 0.777395 BFGS: 11 12:25:59 -1003.811962 0.737291 BFGS: 12 12:25:59 -1003.888649 0.697253 BFGS: 13 12:25:59 -1003.961243 0.657273 BFGS: 14 12:25:59 -1004.029560 0.617382 BFGS: 15 12:26:00 -1004.094958 0.577698 BFGS: 16 12:26:00 -1004.157148 0.538299 BFGS: 17 12:26:00 -1004.216143 0.499302 BFGS: 18 12:26:00 -1004.272659 0.460820 BFGS: 19 12:26:00 -1004.327716 0.437579 BFGS: 20 12:26:00 -1004.379580 0.427915 BFGS: 21 12:26:00 -1004.429021 0.413608 BFGS: 22 12:26:00 -1004.477567 0.395216 BFGS: 23 12:26:00 -1004.523383 0.373224 BFGS: 24 12:26:00 -1004.567069 0.348032 BFGS: 25 12:26:00 -1004.608669 0.336264 BFGS: 26 12:26:00 -1004.648181 0.324870 BFGS: 27 12:26:00 -1004.685728 0.313621 BFGS: 28 12:26:00 -1004.720861 0.299477 BFGS: 29 12:26:00 -1004.753289 0.281302 BFGS: 30 12:26:00 -1004.782610 0.258700 BFGS: 31 12:26:00 -1004.808365 0.231092 BFGS: 32 12:26:00 -1004.830412 0.197685 BFGS: 33 12:26:00 -1004.845802 0.164343 BFGS: 34 12:26:00 -1004.857152 0.137536 BFGS: 35 12:26:00 -1004.871824 0.140731 BFGS: 36 12:26:00 -1004.878001 0.117129 BFGS: 37 12:26:01 -1004.883139 0.107887 BFGS: 38 12:26:01 -1004.889903 0.120431 BFGS: 39 12:26:01 -1004.898153 0.131329 BFGS: 40 12:26:01 -1004.904252 0.111633 BFGS: 41 12:26:01 -1004.908258 0.082254 BFGS: 42 12:26:01 -1004.911134 0.081375 BFGS: 43 12:26:01 -1004.914537 0.075601 BFGS: 44 12:26:01 -1004.917819 0.090180 BFGS: 45 12:26:01 -1004.920676 0.094969 BFGS: 46 12:26:01 -1004.923490 0.089048 BFGS: 47 12:26:01 -1004.927256 0.075580 BFGS: 48 12:26:01 -1004.931669 0.059964 BFGS: 49 12:26:01 -1004.934862 0.073278 BFGS: 50 12:26:01 -1004.936433 0.054101 BFGS: 51 12:26:01 -1004.937238 0.046189 BFGS: 52 12:26:01 -1004.937932 0.042571 BFGS: 53 12:26:01 -1004.938580 0.040857 BFGS: 54 12:26:01 -1004.939063 0.039908 BFGS: 55 12:26:01 -1004.939473 0.031231 BFGS: 56 12:26:01 -1004.939386 0.030103 BFGS: 57 12:26:01 -1004.939761 0.029465 BFGS: 58 12:26:01 -1004.940172 0.034076 BFGS: 59 12:26:01 -1004.940679 0.036704 BFGS: 60 12:26:01 -1004.941237 0.033297 BFGS: 61 12:26:01 -1004.941776 0.037745 BFGS: 62 12:26:02 -1004.942389 0.040977 BFGS: 63 12:26:02 -1004.942764 0.042890 BFGS: 64 12:26:02 -1004.943402 0.038249 BFGS: 65 12:26:02 -1004.944070 0.037312 BFGS: 66 12:26:02 -1004.944673 0.047547 BFGS: 67 12:26:02 -1004.945365 0.053818 BFGS: 68 12:26:02 -1004.945910 0.041787 BFGS: 69 12:26:02 -1004.946440 0.029554 BFGS: 70 12:26:02 -1004.946835 0.027941 BFGS: 71 12:26:02 -1004.947109 0.031790 BFGS: 72 12:26:02 -1004.947349 0.027662 BFGS: 73 12:26:02 -1004.947661 0.023219 BFGS: 74 12:26:02 -1004.947997 0.021455 BFGS: 75 12:26:02 -1004.948216 0.024523 BFGS: 76 12:26:02 -1004.948389 0.022672 BFGS: 77 12:26:03 -1004.948602 0.016781 BFGS: 78 12:26:03 -1004.948757 0.012332 BFGS: 79 12:26:03 -1004.948877 0.010994 BFGS: 80 12:26:03 -1004.948963 0.010465 BFGS: 81 12:26:03 -1004.948953 0.009636 BFGS: 82 12:26:03 -1004.948960 0.008884 BFGS: 83 12:26:03 -1004.948977 0.007965 BFGS: 84 12:26:03 -1004.948975 0.007905 BFGS: 85 12:26:03 -1004.948973 0.007986 BFGS: 86 12:26:03 -1004.948989 0.007875 BFGS: 87 12:26:03 -1004.949033 0.008185 BFGS: 88 12:26:03 -1004.949032 0.008572 BFGS: 89 12:26:03 -1004.949098 0.008424 BFGS: 90 12:26:03 -1004.949130 0.007460 BFGS: 91 12:26:04 -1004.949125 0.005988 BFGS: 92 12:26:04 -1004.949139 0.006044 BFGS: 93 12:26:04 -1004.949147 0.005900 BFGS: 94 12:26:04 -1004.949165 0.005496 BFGS: 95 12:26:04 -1004.949155 0.006567 BFGS: 96 12:26:04 -1004.949160 0.007117 BFGS: 97 12:26:04 -1004.949185 0.007938 BFGS: 98 12:26:04 -1004.949226 0.008318 BFGS: 99 12:26:04 -1004.949254 0.007121 BFGS: 100 12:26:04 -1004.949262 0.005621 BFGS: 101 12:26:04 -1004.949265 0.005376 BFGS: 102 12:26:04 -1004.949290 0.003476 BFGS: 103 12:26:04 -1004.949309 0.002175 BFGS: 104 12:26:05 -1004.949304 0.001804 BFGS: 105 12:26:05 -1004.949308 0.001682 BFGS: 106 12:26:05 -1004.949312 0.001646 BFGS: 107 12:26:05 -1004.949314 0.001552 BFGS: 108 12:26:05 -1004.949308 0.001438 BFGS: 109 12:26:05 -1004.949315 0.001336 BFGS: 110 12:26:05 -1004.949302 0.001242 BFGS: 111 12:26:05 -1004.949310 0.001145 BFGS: 112 12:26:05 -1004.949320 0.001046 BFGS: 113 12:26:05 -1004.949315 0.000947 BFGS: 114 12:26:05 -1004.949320 0.001011 BFGS: 115 12:26:05 -1004.949319 0.001061 BFGS: 116 12:26:05 -1004.949312 0.000988 BFGS: 117 12:26:06 -1004.949331 0.000991 BFGS: 118 12:26:06 -1004.949327 0.001000 BFGS: 119 12:26:06 -1004.949330 0.001258 BFGS: 120 12:26:06 -1004.949319 0.001374 BFGS: 121 12:26:06 -1004.949315 0.001245 BFGS: 122 12:26:06 -1004.949326 0.000745 BFGS: 123 12:26:06 -1004.949314 0.000582 BFGS: 124 12:26:06 -1004.949313 0.000499 BFGS: 125 12:26:06 -1004.949313 0.000350 BFGS: 126 12:26:06 -1004.949311 0.000183 BFGS: 127 12:26:06 -1004.949312 0.000164 BFGS: 128 12:26:06 -1004.949316 0.000134 BFGS: 129 12:26:06 -1004.949312 0.000091 BFGS: 130 12:26:06 -1004.949319 0.000067 BFGS: 131 12:26:06 -1004.949311 0.000057 BFGS: 132 12:26:06 -1004.949311 0.000041 BFGS: 133 12:26:06 -1004.949314 0.000023 BFGS: 134 12:26:06 -1004.949320 0.000017 BFGS: 135 12:26:06 -1004.949308 0.000008 BFGS: 136 12:26:06 -1004.949305 0.000006 BFGS: 137 12:26:06 -1004.949319 0.000003 BFGS: 138 12:26:06 -1004.949323 0.000004 BFGS: 139 12:26:06 -1004.949306 0.000002 BFGS: 140 12:26:06 -1004.949314 0.000002 BFGS: 141 12:26:06 -1004.949306 0.000001 BFGS: 142 12:26:06 -1004.949311 0.000002 BFGS: 143 12:26:06 -1004.949310 0.000002 BFGS: 144 12:26:06 -1004.949322 0.000003 BFGS: 145 12:26:06 -1004.949307 0.000002 BFGS: 146 12:26:07 -1004.949309 0.000001 BFGS: 147 12:26:07 -1004.949312 0.000002 BFGS: 148 12:26:07 -1004.949304 0.000001 BFGS: 149 12:26:07 -1004.949308 0.000003 BFGS: 150 12:26:07 -1004.949306 0.000001 BFGS: 151 12:26:07 -1004.949311 0.000003 BFGS: 152 12:26:07 -1004.949307 0.000001 BFGS: 153 12:26:07 -1004.949302 0.000002 BFGS: 154 12:26:07 -1004.949307 0.000002 BFGS: 155 12:26:07 -1004.949314 0.000001 BFGS: 156 12:26:07 -1004.949304 0.000001 BFGS: 157 12:26:07 -1004.949314 0.000002 BFGS: 158 12:26:07 -1004.949306 0.000001 BFGS: 159 12:26:07 -1004.949307 0.000001 BFGS: 160 12:26:07 -1004.949310 0.000001 BFGS: 161 12:26:07 -1004.949314 0.000002 BFGS: 162 12:26:07 -1004.949308 0.000001 BFGS: 163 12:26:07 -1004.949314 0.000002 BFGS: 164 12:26:07 -1004.949314 0.000002 BFGS: 165 12:26:07 -1004.949317 0.000005 BFGS: 166 12:26:07 -1004.949310 0.000002 BFGS: 167 12:26:07 -1004.949321 0.000002 BFGS: 168 12:26:07 -1004.949306 0.000001 BFGS: 169 12:26:07 -1004.949307 0.000001 BFGS: 170 12:26:07 -1004.949304 0.000001 BFGS: 171 12:26:07 -1004.949325 0.000002 BFGS: 172 12:26:07 -1004.949312 0.000001 BFGS: 173 12:26:08 -1004.949302 0.000002 BFGS: 174 12:26:08 -1004.949314 0.000002 BFGS: 175 12:26:08 -1004.949311 0.000002 BFGS: 176 12:26:08 -1004.949314 0.000001 BFGS: 177 12:26:08 -1004.949302 0.000001 BFGS: 178 12:26:08 -1004.949319 0.000001 BFGS: 179 12:26:08 -1004.949305 0.000001 BFGS: 180 12:26:08 -1004.949318 0.000002 BFGS: 181 12:26:08 -1004.949308 0.000001 BFGS: 182 12:26:08 -1004.949316 0.000001 BFGS: 183 12:26:08 -1004.949304 0.000001 BFGS: 184 12:26:08 -1004.949306 0.000001 BFGS: 185 12:26:08 -1004.949311 0.000001 BFGS: 186 12:26:08 -1004.949316 0.000001 BFGS: 187 12:26:08 -1004.949299 0.000001 BFGS: 188 12:26:08 -1004.949311 0.000001 BFGS: 189 12:26:08 -1004.949314 0.000001 BFGS: 190 12:26:08 -1004.949314 0.000001 BFGS: 191 12:26:08 -1004.949306 0.000001 BFGS: 192 12:26:08 -1004.949303 0.000001 BFGS: 193 12:26:08 -1004.949313 0.000001 BFGS: 194 12:26:08 -1004.949312 0.000001 BFGS: 195 12:26:09 -1004.949317 0.000002 BFGS: 196 12:26:09 -1004.949310 0.000001 BFGS: 197 12:26:09 -1004.949317 0.000002 BFGS: 198 12:26:09 -1004.949298 0.000001 BFGS: 199 12:26:09 -1004.949312 0.000002 BFGS: 200 12:26:09 -1004.949313 0.000001 BFGS: 201 12:26:09 -1004.949313 0.000002 BFGS: 202 12:26:09 -1004.949313 0.000001 BFGS: 203 12:26:09 -1004.949318 0.000003 BFGS: 204 12:26:09 -1004.949309 0.000001 BFGS: 205 12:26:09 -1004.949314 0.000003 BFGS: 206 12:26:09 -1004.949307 0.000001 BFGS: 207 12:26:09 -1004.949326 0.000002 BFGS: 208 12:26:09 -1004.949313 0.000002 BFGS: 209 12:26:09 -1004.949302 0.000002 BFGS: 210 12:26:09 -1004.949311 0.000001 BFGS: 211 12:26:09 -1004.949324 0.000002 BFGS: 212 12:26:09 -1004.949309 0.000001 BFGS: 213 12:26:09 -1004.949307 0.000002 BFGS: 214 12:26:09 -1004.949304 0.000001 BFGS: 215 12:26:09 -1004.949315 0.000003 BFGS: 216 12:26:09 -1004.949313 0.000002 BFGS: 217 12:26:09 -1004.949318 0.000002 BFGS: 218 12:26:09 -1004.949311 0.000001 BFGS: 219 12:26:09 -1004.949315 0.000003 BFGS: 220 12:26:09 -1004.949313 0.000001 BFGS: 221 12:26:10 -1004.949304 0.000003 BFGS: 222 12:26:10 -1004.949306 0.000001 BFGS: 223 12:26:10 -1004.949308 0.000003 BFGS: 224 12:26:10 -1004.949302 0.000002 BFGS: 225 12:26:10 -1004.949325 0.000004 BFGS: 226 12:26:10 -1004.949315 0.000001 BFGS: 227 12:26:10 -1004.949306 0.000002 BFGS: 228 12:26:10 -1004.949305 0.000001 BFGS: 229 12:26:10 -1004.949312 0.000001 BFGS: 230 12:26:10 -1004.949310 0.000001 BFGS: 231 12:26:10 -1004.949311 0.000001 BFGS: 232 12:26:10 -1004.949312 0.000002 BFGS: 233 12:26:10 -1004.949310 0.000001 BFGS: 234 12:26:10 -1004.949317 0.000001 BFGS: 235 12:26:10 -1004.949301 0.000001 BFGS: 236 12:26:10 -1004.949311 0.000001 BFGS: 237 12:26:10 -1004.949308 0.000001 BFGS: 238 12:26:10 -1004.949304 0.000001 BFGS: 239 12:26:10 -1004.949314 0.000001 BFGS: 240 12:26:10 -1004.949305 0.000001 BFGS: 241 12:26:10 -1004.949309 0.000001 BFGS: 242 12:26:10 -1004.949316 0.000001 BFGS: 243 12:26:10 -1004.949311 0.000001 BFGS: 244 12:26:11 -1004.949310 0.000001 BFGS: 245 12:26:11 -1004.949302 0.000001 BFGS: 246 12:26:11 -1004.949313 0.000001 BFGS: 247 12:26:11 -1004.949308 0.000001 BFGS: 248 12:26:11 -1004.949311 0.000001 BFGS: 249 12:26:11 -1004.949310 0.000001 BFGS: 250 12:26:11 -1004.949308 0.000001 BFGS: 251 12:26:11 -1004.949313 0.000001 BFGS: 252 12:26:11 -1004.949303 0.000001 BFGS: 253 12:26:11 -1004.949315 0.000001 BFGS: 254 12:26:11 -1004.949310 0.000001 BFGS: 255 12:26:11 -1004.949314 0.000001 BFGS: 256 12:26:11 -1004.949312 0.000001 BFGS: 257 12:26:12 -1004.949310 0.000001 BFGS: 258 12:26:12 -1004.949301 0.000001 BFGS: 259 12:26:12 -1004.949312 0.000001 BFGS: 260 12:26:12 -1004.949312 0.000001 BFGS: 261 12:26:12 -1004.949312 0.000001 BFGS: 262 12:26:12 -1004.949295 0.000001 BFGS: 263 12:26:12 -1004.949315 0.000001 BFGS: 264 12:26:12 -1004.949306 0.000001 BFGS: 265 12:26:12 -1004.949315 0.000001 BFGS: 266 12:26:12 -1004.949300 0.000001 BFGS: 267 12:26:12 -1004.949315 0.000001 BFGS: 268 12:26:13 -1004.949311 0.000001 BFGS: 269 12:26:13 -1004.949315 0.000001 BFGS: 270 12:26:13 -1004.949302 0.000001 BFGS: 271 12:26:13 -1004.949307 0.000001 BFGS: 272 12:26:13 -1004.949312 0.000001 BFGS: 273 12:26:13 -1004.949311 0.000001 BFGS: 274 12:26:13 -1004.949304 0.000001 BFGS: 275 12:26:13 -1004.949306 0.000001 BFGS: 276 12:26:13 -1004.949312 0.000001 BFGS: 277 12:26:13 -1004.949315 0.000001 BFGS: 278 12:26:13 -1004.949311 0.000001 BFGS: 279 12:26:13 -1004.949313 0.000001 BFGS: 280 12:26:14 -1004.949303 0.000001 BFGS: 281 12:26:14 -1004.949311 0.000001 BFGS: 282 12:26:14 -1004.949311 0.000001 BFGS: 283 12:26:14 -1004.949312 0.000001 BFGS: 284 12:26:14 -1004.949308 0.000001 BFGS: 285 12:26:14 -1004.949311 0.000001 BFGS: 286 12:26:14 -1004.949304 0.000001 BFGS: 287 12:26:14 -1004.949315 0.000001 BFGS: 288 12:26:14 -1004.949310 0.000001 BFGS: 289 12:26:14 -1004.949314 0.000001 BFGS: 290 12:26:14 -1004.949309 0.000001 BFGS: 291 12:26:14 -1004.949311 0.000001 BFGS: 292 12:26:14 -1004.949301 0.000001 BFGS: 293 12:26:15 -1004.949318 0.000001 BFGS: 294 12:26:15 -1004.949308 0.000001 BFGS: 295 12:26:15 -1004.949309 0.000000 BFGS: 296 12:26:15 -1004.949313 0.000001 BFGS: 297 12:26:15 -1004.949302 0.000001 BFGS: 298 12:26:15 -1004.949310 0.000001 BFGS: 299 12:26:15 -1004.949313 0.000001 BFGS: 300 12:26:15 -1004.949314 0.000001 BFGS: 301 12:26:15 -1004.949309 0.000001 BFGS: 302 12:26:15 -1004.949305 0.000001 BFGS: 303 12:26:15 -1004.949310 0.000001 BFGS: 304 12:26:15 -1004.949312 0.000001 BFGS: 305 12:26:15 -1004.949313 0.000001 BFGS: 306 12:26:15 -1004.949305 0.000001 BFGS: 307 12:26:15 -1004.949305 0.000001 BFGS: 308 12:26:15 -1004.949308 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BFGS: 9849 12:28:44 -1004.949307 0.000001 BFGS: 9850 12:28:44 -1004.949310 0.000001 BFGS: 9851 12:28:44 -1004.949310 0.000000 BFGS: 9852 12:28:44 -1004.949314 0.000001 BFGS: 9853 12:28:44 -1004.949310 0.000000 BFGS: 9854 12:28:44 -1004.949312 0.000001 BFGS: 9855 12:28:44 -1004.949314 0.000001 BFGS: 9856 12:28:44 -1004.949311 0.000001 BFGS: 9857 12:28:44 -1004.949303 0.000001 BFGS: 9858 12:28:44 -1004.949310 0.000001 BFGS: 9859 12:28:44 -1004.949310 0.000001 BFGS: 9860 12:28:44 -1004.949308 0.000001 BFGS: 9861 12:28:44 -1004.949301 0.000001 BFGS: 9862 12:28:45 -1004.949312 0.000001 BFGS: 9863 12:28:45 -1004.949312 0.000001 BFGS: 9864 12:28:45 -1004.949311 0.000001 BFGS: 9865 12:28:45 -1004.949314 0.000001 BFGS: 9866 12:28:45 -1004.949303 0.000001 BFGS: 9867 12:28:45 -1004.949308 0.000000 BFGS: 9868 12:28:45 -1004.949309 0.000001 BFGS: 9869 12:28:45 -1004.949312 0.000001 BFGS: 9870 12:28:45 -1004.949311 0.000001 BFGS: 9871 12:28:45 -1004.949311 0.000001 BFGS: 9872 12:28:45 -1004.949305 0.000001 BFGS: 9873 12:28:45 -1004.949308 0.000001 BFGS: 9874 12:28:45 -1004.949310 0.000001 BFGS: 9875 12:28:45 -1004.949312 0.000001 BFGS: 9876 12:28:45 -1004.949314 0.000001 BFGS: 9877 12:28:45 -1004.949308 0.000000 BFGS: 9878 12:28:45 -1004.949304 0.000001 BFGS: 9879 12:28:45 -1004.949308 0.000001 BFGS: 9880 12:28:45 -1004.949313 0.000001 BFGS: 9881 12:28:45 -1004.949309 0.000001 BFGS: 9882 12:28:45 -1004.949311 0.000001 BFGS: 9883 12:28:45 -1004.949305 0.000001 BFGS: 9884 12:28:45 -1004.949313 0.000001 BFGS: 9885 12:28:45 -1004.949311 0.000001 BFGS: 9886 12:28:45 -1004.949308 0.000001 BFGS: 9887 12:28:45 -1004.949316 0.000001 BFGS: 9888 12:28:45 -1004.949309 0.000001 BFGS: 9889 12:28:45 -1004.949302 0.000001 BFGS: 9890 12:28:45 -1004.949309 0.000001 BFGS: 9891 12:28:45 -1004.949314 0.000001 BFGS: 9892 12:28:45 -1004.949310 0.000001 BFGS: 9893 12:28:45 -1004.949309 0.000001 BFGS: 9894 12:28:45 -1004.949304 0.000001 BFGS: 9895 12:28:45 -1004.949310 0.000001 BFGS: 9896 12:28:45 -1004.949315 0.000001 BFGS: 9897 12:28:45 -1004.949309 0.000001 BFGS: 9898 12:28:45 -1004.949311 0.000001 BFGS: 9899 12:28:45 -1004.949310 0.000001 BFGS: 9900 12:28:45 -1004.949302 0.000001 BFGS: 9901 12:28:45 -1004.949309 0.000001 BFGS: 9902 12:28:45 -1004.949312 0.000001 BFGS: 9903 12:28:45 -1004.949310 0.000001 BFGS: 9904 12:28:45 -1004.949312 0.000001 BFGS: 9905 12:28:45 -1004.949304 0.000001 BFGS: 9906 12:28:45 -1004.949308 0.000001 BFGS: 9907 12:28:45 -1004.949310 0.000001 BFGS: 9908 12:28:45 -1004.949316 0.000001 BFGS: 9909 12:28:45 -1004.949309 0.000001 BFGS: 9910 12:28:45 -1004.949313 0.000001 BFGS: 9911 12:28:45 -1004.949299 0.000001 BFGS: 9912 12:28:45 -1004.949311 0.000001 BFGS: 9913 12:28:45 -1004.949314 0.000001 BFGS: 9914 12:28:45 -1004.949309 0.000001 BFGS: 9915 12:28:45 -1004.949306 0.000001 BFGS: 9916 12:28:45 -1004.949309 0.000001 BFGS: 9917 12:28:45 -1004.949310 0.000001 BFGS: 9918 12:28:45 -1004.949312 0.000001 BFGS: 9919 12:28:45 -1004.949308 0.000001 BFGS: 9920 12:28:45 -1004.949315 0.000001 BFGS: 9921 12:28:45 -1004.949301 0.000001 BFGS: 9922 12:28:45 -1004.949314 0.000001 BFGS: 9923 12:28:45 -1004.949310 0.000001 BFGS: 9924 12:28:45 -1004.949310 0.000001 BFGS: 9925 12:28:45 -1004.949308 0.000000 BFGS: 9926 12:28:45 -1004.949317 0.000001 BFGS: 9927 12:28:45 -1004.949310 0.000001 BFGS: 9928 12:28:45 -1004.949298 0.000001 BFGS: 9929 12:28:45 -1004.949312 0.000001 BFGS: 9930 12:28:45 -1004.949311 0.000001 BFGS: 9931 12:28:45 -1004.949313 0.000001 BFGS: 9932 12:28:45 -1004.949312 0.000001 BFGS: 9933 12:28:45 -1004.949305 0.000001 BFGS: 9934 12:28:45 -1004.949308 0.000001 BFGS: 9935 12:28:45 -1004.949311 0.000001 BFGS: 9936 12:28:45 -1004.949310 0.000001 BFGS: 9937 12:28:45 -1004.949311 0.000001 BFGS: 9938 12:28:45 -1004.949304 0.000001 BFGS: 9939 12:28:45 -1004.949310 0.000001 BFGS: 9940 12:28:45 -1004.949311 0.000001 BFGS: 9941 12:28:45 -1004.949310 0.000001 BFGS: 9942 12:28:45 -1004.949311 0.000001 BFGS: 9943 12:28:45 -1004.949314 0.000001 BFGS: 9944 12:28:45 -1004.949301 0.000001 BFGS: 9945 12:28:46 -1004.949307 0.000001 BFGS: 9946 12:28:46 -1004.949313 0.000001 BFGS: 9947 12:28:46 -1004.949308 0.000001 BFGS: 9948 12:28:46 -1004.949315 0.000001 BFGS: 9949 12:28:46 -1004.949312 0.000001 BFGS: 9950 12:28:46 -1004.949300 0.000001 BFGS: 9951 12:28:46 -1004.949310 0.000001 BFGS: 9952 12:28:46 -1004.949315 0.000001 BFGS: 9953 12:28:46 -1004.949310 0.000001 BFGS: 9954 12:28:46 -1004.949312 0.000001 BFGS: 9955 12:28:46 -1004.949305 0.000001 BFGS: 9956 12:28:46 -1004.949309 0.000000 BFGS: 9957 12:28:46 -1004.949311 0.000001 BFGS: 9958 12:28:46 -1004.949309 0.000001 BFGS: 9959 12:28:46 -1004.949304 0.000001 BFGS: 9960 12:28:46 -1004.949313 0.000001 BFGS: 9961 12:28:46 -1004.949309 0.000001 BFGS: 9962 12:28:46 -1004.949313 0.000001 BFGS: 9963 12:28:46 -1004.949312 0.000001 BFGS: 9964 12:28:46 -1004.949304 0.000001 BFGS: 9965 12:28:46 -1004.949308 0.000001 BFGS: 9966 12:28:46 -1004.949313 0.000001 BFGS: 9967 12:28:46 -1004.949308 0.000000 BFGS: 9968 12:28:46 -1004.949313 0.000001 BFGS: 9969 12:28:46 -1004.949308 0.000001 BFGS: 9970 12:28:46 -1004.949306 0.000001 BFGS: 9971 12:28:46 -1004.949312 0.000001 BFGS: 9972 12:28:46 -1004.949308 0.000001 BFGS: 9973 12:28:46 -1004.949311 0.000001 BFGS: 9974 12:28:46 -1004.949312 0.000001 BFGS: 9975 12:28:46 -1004.949311 0.000001 BFGS: 9976 12:28:46 -1004.949301 0.000001 BFGS: 9977 12:28:46 -1004.949311 0.000001 BFGS: 9978 12:28:46 -1004.949314 0.000001 BFGS: 9979 12:28:46 -1004.949309 0.000001 BFGS: 9980 12:28:46 -1004.949314 0.000001 BFGS: 9981 12:28:46 -1004.949307 0.000001 BFGS: 9982 12:28:46 -1004.949304 0.000001 BFGS: 9983 12:28:46 -1004.949308 0.000001 BFGS: 9984 12:28:46 -1004.949312 0.000001 BFGS: 9985 12:28:46 -1004.949311 0.000001 BFGS: 9986 12:28:46 -1004.949309 0.000000 BFGS: 9987 12:28:46 -1004.949307 0.000001 BFGS: 9988 12:28:46 -1004.949308 0.000001 BFGS: 9989 12:28:46 -1004.949310 0.000001 BFGS: 9990 12:28:46 -1004.949310 0.000001 BFGS: 9991 12:28:46 -1004.949316 0.000001 BFGS: 9992 12:28:46 -1004.949302 0.000001 BFGS: 9993 12:28:46 -1004.949308 0.000001 BFGS: 9994 12:28:46 -1004.949314 0.000001 BFGS: 9995 12:28:46 -1004.949310 0.000001 BFGS: 9996 12:28:46 -1004.949312 0.000001 BFGS: 9997 12:28:46 -1004.949312 0.000001 BFGS: 9998 12:28:46 -1004.949305 0.000001 BFGS: 9999 12:28:46 -1004.949308 0.000001 BFGS: 10000 12:28:46 -1004.949309 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.942867983078517e-07 eV/Angstrom Maximum stress component: 8.619542402627609e-09 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 = [[3.12503411e-01 0.00000000e+00 9.28821368e-01] [8.12503411e-01 5.00000000e-01 9.28821368e-01] [3.56170393e-02 3.49905914e-32 8.40950813e-01] [5.35617039e-01 5.00000000e-01 8.40950813e-01] [4.34176826e-01 2.30201259e-32 9.40310717e-01] [9.34176826e-01 5.00000000e-01 9.40310717e-01] [8.59916473e-01 4.78818619e-32 6.50140186e-01] [3.59916473e-01 5.00000000e-01 6.50140186e-01] [5.64608267e-01 0.00000000e+00 5.51427514e-01] [6.46082668e-02 5.00000000e-01 5.51427514e-01] [7.44665890e-01 0.00000000e+00 6.39505848e-01] [2.44665890e-01 5.00000000e-01 6.39505848e-01] [5.78050567e-01 6.35355475e-32 1.80492590e-01] [7.80505670e-02 5.00000000e-01 1.80492590e-01] [8.71080984e-01 1.74952957e-32 2.43926902e-01] [3.71080984e-01 5.00000000e-01 2.43926902e-01] [9.87357598e-01 0.00000000e+00 2.59285475e-01] [4.87357598e-01 5.00000000e-01 2.59285475e-01] [4.49744416e-01 1.65744907e-32 5.54589840e-01] [9.49744416e-01 5.00000000e-01 5.54589840e-01] [2.86387983e-01 3.40697863e-32 3.76354452e-01] [7.86387983e-01 5.00000000e-01 3.76354452e-01] [1.49272667e-01 1.88765032e-32 4.65682515e-01] [6.49272667e-01 5.00000000e-01 4.65682515e-01] [5.11223466e-01 1.65744907e-32 3.64795079e-01] [1.12234664e-02 5.00000000e-01 3.64795079e-01] [8.08064861e-01 3.45301889e-32 4.62256336e-01] [3.08064861e-01 5.00000000e-01 4.62256336e-01] [9.35284040e-01 0.00000000e+00 7.47173152e-02] [4.35284040e-01 5.00000000e-01 7.47173152e-02] [6.26727912e-01 8.12610445e-32 3.65460805e-01] [1.26727912e-01 5.00000000e-01 3.65460805e-01] [9.21769943e-01 8.51744659e-32 4.61496183e-01] [4.21769943e-01 5.00000000e-01 4.61496183e-01] [7.88551559e-01 3.49905914e-32 8.37235351e-01] [2.88551559e-01 5.00000000e-01 8.37235351e-01] [3.34090742e-01 5.98523274e-33 1.70335886e-01] [8.34090742e-01 5.00000000e-01 1.70335886e-01] [5.70365102e-02 4.71912581e-33 8.12289354e-02] [5.57036510e-01 5.00000000e-01 8.12289354e-02] [8.54352283e-02 0.00000000e+00 6.40007422e-01] [5.85435228e-01 5.00000000e-01 6.40007422e-01] [3.81511792e-01 1.38120755e-33 7.57826116e-01] [8.81511792e-01 5.00000000e-01 7.57826116e-01] [2.21046025e-01 3.08469687e-32 5.41003329e-01] [7.21046025e-01 5.00000000e-01 5.41003329e-01] [4.97685801e-01 5.20254846e-32 7.69609042e-01] [9.97685801e-01 5.00000000e-01 7.69609042e-01]] cellpar = Cell([[25.028915748344538, 2.0131644382988806e-17, -0.43854977000599027], [2.7473272260407992e-18, 3.346515048194086, -5.9065598798009535e-18], [0.4375742800768779, -1.2382870645533359e-17, 7.398698307951928]]) forces = [[-2.36537825e-07 4.07469698e-25 -3.43482714e-07] [-2.36537825e-07 4.07469698e-25 -3.43482714e-07] [-2.25049964e-08 -5.45472573e-25 3.07104603e-07] [-2.25049964e-08 -5.45472573e-25 3.07104603e-07] [-9.46885553e-08 -3.80394697e-25 1.78596195e-07] [-9.46885553e-08 -3.80394697e-25 1.78596195e-07] [ 2.58372658e-07 -1.15659438e-25 1.83602175e-07] [ 2.58372658e-07 -1.15659438e-25 1.83602175e-07] [ 7.10410200e-08 4.42585977e-25 -2.25413310e-07] [ 7.10410200e-08 4.42585977e-25 -2.25413310e-07] [-3.77338025e-07 -1.70230165e-25 -7.08996189e-08] [-3.77338025e-07 -1.70230165e-25 -7.08996189e-08] [ 3.61893994e-08 -1.30682975e-25 9.22979363e-08] [ 3.61893994e-08 -1.30682975e-25 9.22979363e-08] [ 5.41803762e-07 2.13299898e-25 1.19904385e-07] [ 5.41803762e-07 2.13299898e-25 1.19904385e-07] [-2.03888496e-07 -1.34133592e-25 -1.37942766e-08] [-2.03888496e-07 -1.34133592e-25 -1.37942766e-08] [-1.20047341e-07 1.34328474e-25 -1.32176521e-07] [-1.20047341e-07 1.34328474e-25 -1.32176521e-07] [-1.31546236e-08 -2.05090925e-26 6.00466343e-09] [-1.31546236e-08 -2.05090925e-26 6.00466343e-09] [ 1.43950166e-07 -3.22899893e-26 8.35952634e-08] [ 1.43950166e-07 -3.22899893e-26 8.35952634e-08] [ 5.71373383e-08 -1.67476608e-25 1.23128662e-07] [ 5.71373383e-08 -1.67476608e-25 1.23128662e-07] [ 2.45979391e-08 6.35781807e-26 -2.59003928e-08] [ 2.45979391e-08 6.35781807e-26 -2.59003928e-08] [-2.03937429e-07 5.94529909e-25 -4.37594980e-07] [-2.03937429e-07 5.94529909e-25 -4.37594980e-07] [ 1.07912514e-07 8.38944899e-26 -2.02260408e-10] [ 1.07912514e-07 8.38944899e-26 -2.02260408e-10] [-2.51306964e-07 -3.54337961e-25 9.29220037e-08] [-2.51306964e-07 -3.54337961e-25 9.29220037e-08] [ 5.94286798e-07 6.91115382e-25 -1.34353863e-07] [ 5.94286798e-07 6.91115382e-25 -1.34353863e-07] [-7.09609117e-09 4.43741563e-26 -2.90024094e-08] [-7.09609117e-09 4.43741563e-26 -2.90024094e-08] [ 1.47174073e-07 4.11435147e-25 -1.73016338e-07] [ 1.47174073e-07 4.11435147e-25 -1.73016338e-07] [ 3.57990830e-07 5.72086740e-25 -1.71524929e-07] [ 3.57990830e-07 5.72086740e-25 -1.71524929e-07] [-3.68044657e-07 -1.16743617e-24 5.13243431e-07] [-3.68044657e-07 -1.16743617e-24 5.13243431e-07] [-5.64774925e-08 3.85414457e-26 -4.78449921e-08] [-5.64774925e-08 3.85414457e-26 -4.78449921e-08] [-3.85434008e-07 -4.78616270e-25 1.04807302e-07] [-3.85434008e-07 -4.78616270e-25 1.04807302e-07]] stress = [-2.30167690e-09 8.61954240e-09 -7.46020671e-09 3.66625683e-24 -9.98258695e-10 4.92492795e-25] energy per atom = -20.936443940222574 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0