element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: MEAM_LAMMPS_WeiZhouLi_2019_BeO__MO_344044439515_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:30:50 -3.875851 6.866028 BFGS: 1 16:30:50 -4.306169 6.985823 BFGS: 2 16:30:50 -4.838273 3.138952 BFGS: 3 16:30:50 -5.173565 2.885738 BFGS: 4 16:30:50 -5.471313 2.713570 BFGS: 5 16:30:50 -5.754728 2.556278 BFGS: 6 16:30:50 -6.023718 2.408559 BFGS: 7 16:30:50 -6.278052 2.268480 BFGS: 8 16:30:50 -6.518348 2.137499 BFGS: 9 16:30:50 -6.745124 2.013219 BFGS: 10 16:30:50 -6.959044 1.895768 BFGS: 11 16:30:50 -7.160790 1.784767 BFGS: 12 16:30:50 -7.351053 1.679842 BFGS: 13 16:30:50 -7.530488 1.580651 BFGS: 14 16:30:50 -7.699702 1.486878 BFGS: 15 16:30:50 -7.859254 1.396116 BFGS: 16 16:30:50 -8.007789 1.294140 BFGS: 17 16:30:50 -8.145728 1.252149 BFGS: 18 16:30:50 -8.279229 1.176958 BFGS: 19 16:30:50 -8.405272 1.105545 BFGS: 20 16:30:50 -8.524090 1.037944 BFGS: 21 16:30:50 -8.636028 0.974044 BFGS: 22 16:30:50 -8.741442 0.913693 BFGS: 23 16:30:50 -8.840675 0.856730 BFGS: 24 16:30:50 -8.934056 0.802994 BFGS: 25 16:30:50 -9.021894 0.752328 BFGS: 26 16:30:50 -9.104486 0.704578 BFGS: 27 16:30:50 -9.182113 0.659599 BFGS: 28 16:30:50 -9.255041 0.617250 BFGS: 29 16:30:50 -9.323527 0.577396 BFGS: 30 16:30:50 -9.387811 0.539907 BFGS: 31 16:30:50 -9.448125 0.504660 BFGS: 32 16:30:50 -9.504688 0.471535 BFGS: 33 16:30:50 -9.557793 0.440417 BFGS: 34 16:30:50 -9.613082 0.649408 BFGS: 35 16:30:50 -9.665011 0.385048 BFGS: 36 16:30:50 -9.709621 0.502380 BFGS: 37 16:30:50 -9.793407 1.976964 BFGS: 38 16:30:50 -9.844333 0.325271 BFGS: 39 16:30:50 -9.852554 0.318286 BFGS: 40 16:30:50 -9.883672 0.586513 BFGS: 41 16:30:50 -9.913376 1.945457 BFGS: 42 16:30:50 -9.932444 2.563849 BFGS: 43 16:30:50 -9.966856 1.620001 BFGS: 44 16:30:50 -10.059183 2.277442 BFGS: 45 16:30:50 -10.183523 0.217724 BFGS: 46 16:30:50 -10.184350 0.211849 BFGS: 47 16:30:50 -10.195082 0.163192 BFGS: 48 16:30:50 -10.204923 0.140433 BFGS: 49 16:30:50 -10.213954 0.133892 BFGS: 50 16:30:50 -10.222196 0.137014 BFGS: 51 16:30:50 -10.229667 0.145371 BFGS: 52 16:30:50 -10.236399 0.156019 BFGS: 53 16:30:50 -10.242437 0.177054 BFGS: 54 16:30:50 -10.247835 0.244008 BFGS: 55 16:30:50 -10.251766 0.370226 BFGS: 56 16:30:50 -10.252327 0.309971 BFGS: 57 16:30:50 -10.253758 0.208039 BFGS: 58 16:30:51 -10.254507 0.277297 BFGS: 59 16:30:51 -10.258205 0.454279 BFGS: 60 16:30:51 -10.261562 0.548384 BFGS: 61 16:30:51 -10.264699 0.580520 BFGS: 62 16:30:51 -10.267343 0.525127 BFGS: 63 16:30:51 -10.268880 0.295570 BFGS: 64 16:30:51 -10.266924 0.421340 BFGS: 65 16:30:51 -10.269444 0.081066 BFGS: 66 16:30:51 -10.269553 0.040787 BFGS: 67 16:30:51 -10.269597 0.024359 BFGS: 68 16:30:51 -10.269609 0.010714 BFGS: 69 16:30:51 -10.269615 0.014685 BFGS: 70 16:30:51 -10.269715 0.099531 BFGS: 71 16:30:51 -10.269892 0.193535 BFGS: 72 16:30:51 -10.270416 0.368855 BFGS: 73 16:30:51 -10.271099 0.491502 BFGS: 74 16:30:51 -10.271860 0.568497 BFGS: 75 16:30:51 -10.253934 2.200794 BFGS: 76 16:30:51 -10.272389 0.434804 BFGS: 77 16:30:51 -10.272695 0.337114 BFGS: 78 16:30:51 -10.273189 0.013390 BFGS: 79 16:30:51 -10.273201 0.011947 BFGS: 80 16:30:51 -10.273243 0.023213 BFGS: 81 16:30:51 -10.273291 0.029126 BFGS: 82 16:30:51 -10.273427 0.035191 BFGS: 83 16:30:51 -10.256430 2.163718 BFGS: 84 16:30:51 -10.273470 0.024089 BFGS: 85 16:30:51 -10.273506 0.020810 BFGS: 86 16:30:51 -10.273471 0.032713 BFGS: 87 16:30:51 -10.273604 0.010818 BFGS: 88 16:30:51 -10.273623 0.010841 BFGS: 89 16:30:51 -10.273642 0.014076 BFGS: 90 16:30:51 -10.273664 0.016079 BFGS: 91 16:30:51 -10.273841 0.031476 BFGS: 92 16:30:51 -10.236182 2.663417 BFGS: 93 16:30:51 -10.273925 0.020665 BFGS: 94 16:30:51 -10.273958 0.016842 BFGS: 95 16:30:51 -10.273997 0.010826 BFGS: 96 16:30:51 -10.274007 0.010815 BFGS: 97 16:30:51 -10.274029 0.010792 BFGS: 98 16:30:51 -10.274074 0.011952 BFGS: 99 16:30:51 -10.268090 1.448946 BFGS: 100 16:30:51 -10.274096 0.010769 BFGS: 101 16:30:51 -10.274112 0.010780 BFGS: 102 16:30:51 -10.274148 0.014873 BFGS: 103 16:30:51 -10.274158 0.011783 BFGS: 104 16:30:51 -10.274171 0.010855 BFGS: 105 16:30:51 -10.271687 0.999530 BFGS: 106 16:30:51 -10.274178 0.010802 BFGS: 107 16:30:51 -10.274184 0.010799 BFGS: 108 16:30:51 -10.259846 2.050968 BFGS: 109 16:30:51 -10.274196 0.010790 BFGS: 110 16:30:51 -10.274206 0.010337 BFGS: 111 16:30:51 -10.274206 0.081012 BFGS: 112 16:30:51 -10.274212 0.043537 BFGS: 113 16:30:51 -10.274217 0.025565 BFGS: 114 16:30:51 -10.274240 0.011278 BFGS: 115 16:30:51 -10.274321 0.013035 BFGS: 116 16:30:51 -10.274622 0.020142 BFGS: 117 16:30:51 -10.274897 0.027263 BFGS: 118 16:30:51 -10.275167 0.036828 BFGS: 119 16:30:51 -10.275438 0.044822 BFGS: 120 16:30:52 -10.275712 0.051412 BFGS: 121 16:30:52 -10.213015 1.558910 BFGS: 122 16:30:52 -10.275805 0.037972 BFGS: 123 16:30:52 -10.275860 0.028952 BFGS: 124 16:30:52 -10.275962 0.014216 BFGS: 125 16:30:52 -10.275970 0.011832 BFGS: 126 16:30:52 -10.275973 0.010759 BFGS: 127 16:30:52 -10.275979 0.009825 BFGS: 128 16:30:52 -10.275993 0.009797 BFGS: 129 16:30:52 -10.275701 0.370018 BFGS: 130 16:30:52 -10.276000 0.009838 BFGS: 131 16:30:52 -10.276006 0.009856 BFGS: 132 16:30:52 -10.276020 0.013461 BFGS: 133 16:30:52 -10.276024 0.013239 BFGS: 134 16:30:52 -10.225754 1.843862 BFGS: 135 16:30:52 -10.276031 0.012091 BFGS: 136 16:30:52 -10.276035 0.011683 BFGS: 137 16:30:52 -10.275099 0.637897 BFGS: 138 16:30:52 -10.276040 0.011398 BFGS: 139 16:30:52 -10.276045 0.011232 BFGS: 140 16:30:52 -10.261492 2.009071 BFGS: 141 16:30:52 -10.276050 0.011158 BFGS: 142 16:30:52 -10.276055 0.011098 BFGS: 143 16:30:52 -10.226131 2.892253 BFGS: 144 16:30:52 -10.276059 0.011120 BFGS: 145 16:30:52 -10.276064 0.011120 BFGS: 146 16:30:52 -10.249520 2.492510 BFGS: 147 16:30:52 -10.276069 0.011142 BFGS: 148 16:30:52 -10.276073 0.011149 BFGS: 149 16:30:52 -10.264350 1.897368 BFGS: 150 16:30:52 -10.276079 0.011146 BFGS: 151 16:30:52 -10.276084 0.011133 BFGS: 152 16:30:52 -10.270215 1.428029 BFGS: 153 16:30:52 -10.276090 0.011099 BFGS: 154 16:30:52 -10.276096 0.011063 BFGS: 155 16:30:52 -10.273232 1.039768 BFGS: 156 16:30:52 -10.276103 0.011005 BFGS: 157 16:30:52 -10.276110 0.010949 BFGS: 158 16:30:52 -10.274714 0.750307 BFGS: 159 16:30:52 -10.276118 0.010878 BFGS: 160 16:30:52 -10.276125 0.010812 BFGS: 161 16:30:52 -10.275403 0.554161 BFGS: 162 16:30:52 -10.276134 0.010737 BFGS: 163 16:30:52 -10.276141 0.010668 BFGS: 164 16:30:52 -10.275735 0.424793 BFGS: 165 16:30:52 -10.276149 0.010596 BFGS: 166 16:30:52 -10.276157 0.010530 BFGS: 167 16:30:52 -10.275906 0.339947 BFGS: 168 16:30:52 -10.276164 0.010529 BFGS: 169 16:30:52 -10.276171 0.010565 BFGS: 170 16:30:52 -10.275996 0.285722 BFGS: 171 16:30:52 -10.276177 0.010606 BFGS: 172 16:30:52 -10.276182 0.010641 BFGS: 173 16:30:52 -10.276040 0.254153 BFGS: 174 16:30:52 -10.276187 0.010675 BFGS: 175 16:30:52 -10.276192 0.010706 BFGS: 176 16:30:52 -10.276054 0.241092 BFGS: 177 16:30:52 -10.276196 0.010735 BFGS: 178 16:30:52 -10.276199 0.010761 BFGS: 179 16:30:52 -10.276043 0.245146 BFGS: 180 16:30:52 -10.276202 0.010784 BFGS: 181 16:30:52 -10.276204 0.010806 BFGS: 182 16:30:52 -10.276000 0.267412 BFGS: 183 16:30:52 -10.276206 0.010823 BFGS: 184 16:30:52 -10.276208 0.010840 BFGS: 185 16:30:52 -10.275909 0.317103 BFGS: 186 16:30:52 -10.276210 0.010853 BFGS: 187 16:30:52 -10.276211 0.010866 BFGS: 188 16:30:52 -10.275723 0.401385 BFGS: 189 16:30:52 -10.276212 0.010876 BFGS: 190 16:30:52 -10.276214 0.010886 BFGS: 191 16:30:52 -10.275342 0.530524 BFGS: 192 16:30:52 -10.276214 0.010894 BFGS: 193 16:30:52 -10.276215 0.010901 BFGS: 194 16:30:52 -10.274518 0.726696 BFGS: 195 16:30:52 -10.276216 0.010907 BFGS: 196 16:30:52 -10.276217 0.010913 BFGS: 197 16:30:52 -10.272623 1.023520 BFGS: 198 16:30:52 -10.276218 0.010917 BFGS: 199 16:30:52 -10.276218 0.010922 BFGS: 200 16:30:52 -10.267972 1.464143 BFGS: 201 16:30:52 -10.276219 0.010926 BFGS: 202 16:30:52 -10.276220 0.010929 BFGS: 203 16:30:52 -10.256030 2.068001 BFGS: 204 16:30:52 -10.276221 0.010933 BFGS: 205 16:30:52 -10.276221 0.010936 BFGS: 206 16:30:52 -10.226315 2.771835 BFGS: 207 16:30:52 -10.276222 0.010940 BFGS: 208 16:30:52 -10.276223 0.009872 BFGS: 209 16:30:52 -10.276224 0.036054 BFGS: 210 16:30:52 -10.276226 0.016797 BFGS: 211 16:30:52 -10.276229 0.009851 BFGS: 212 16:30:52 -10.276241 0.010941 BFGS: 213 16:30:52 -10.267061 1.738315 BFGS: 214 16:30:52 -10.276241 0.010997 BFGS: 215 16:30:52 -10.276242 0.010986 BFGS: 216 16:30:52 -10.201723 2.870008 BFGS: 217 16:30:52 -10.276243 0.010987 BFGS: 218 16:30:52 -10.276245 0.010985 BFGS: 219 16:30:52 -10.135534 2.643965 BFGS: 220 16:30:52 -10.276247 0.009753 BFGS: 221 16:30:52 -10.276249 0.009732 BFGS: 222 16:30:52 -10.275182 0.672260 BFGS: 223 16:30:52 -10.276250 0.004102 BFGS: 224 16:30:52 -10.276250 0.002717 BFGS: 225 16:30:52 -10.276250 0.003963 BFGS: 226 16:30:53 -10.276250 0.006380 BFGS: 227 16:30:53 -10.276251 0.006403 BFGS: 228 16:30:53 -10.276253 0.006947 BFGS: 229 16:30:53 -10.276253 0.007063 BFGS: 230 16:30:53 -10.276254 0.007242 BFGS: 231 16:30:53 -10.276254 0.007070 BFGS: 232 16:30:53 -10.276255 0.006833 BFGS: 233 16:30:53 -10.276255 0.002431 BFGS: 234 16:30:53 -10.276255 0.006747 BFGS: 235 16:30:53 -10.276256 0.003869 BFGS: 236 16:30:53 -10.276256 0.003478 BFGS: 237 16:30:53 -10.276256 0.000143 BFGS: 238 16:30:53 -10.276256 0.000036 BFGS: 239 16:30:53 -10.276256 0.000007 BFGS: 240 16:30:53 -10.276256 0.000000 BFGS: 241 16:30:53 -10.276256 0.000000 Minimization converged after 241 steps. Maximum force component: 1.6789395390423439e-09 eV/Angstrom Maximum stress component: 2.0795888465583186e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.07168751 0. 0.10753126] [0.92831249 0. 0.89246874] [0.57168751 0.5 0.10753126] [0.42831249 0.5 0.89246874]] cellpar = Cell([[9.52441678379624, 7.544130369791871e-18, -0.1859083691244832], [3.665940789478777e-18, 5.499972029974863, 4.655619525493004e-17], [-6.240403111163781, 3.393409855526265e-17, 5.718863294541976]]) forces = [[ 4.54693231e-10 -1.12400719e-26 -1.67893954e-09] [-4.54693231e-10 1.12400719e-26 1.67893954e-09] [ 4.54693231e-10 -1.12400719e-26 -1.67893954e-09] [-4.54693231e-10 1.12400719e-26 1.67893954e-09]] stress = [ 2.07958885e-10 1.07375271e-11 -5.45586612e-12 -1.79844620e-30 3.60966898e-12 -1.36192722e-28] energy per atom = -2.5690639026576685 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:30:55 -1.910930 8.641710 BFGS: 1 16:30:55 -2.476015 5.397387 BFGS: 2 16:30:55 -2.775286 1.815630 BFGS: 3 16:30:55 -2.994898 2.033459 BFGS: 4 16:30:55 -3.216417 2.098434 BFGS: 5 16:30:55 -3.435837 2.063296 BFGS: 6 16:30:55 -3.651526 1.983673 BFGS: 7 16:30:55 -3.862647 1.869518 BFGS: 8 16:30:55 -4.069230 1.749426 BFGS: 9 16:30:55 -4.271526 1.722745 BFGS: 10 16:30:55 -4.469641 1.716946 BFGS: 11 16:30:55 -4.663605 1.705486 BFGS: 12 16:30:55 -4.853406 1.689102 BFGS: 13 16:30:55 -5.039014 1.668552 BFGS: 14 16:30:55 -5.220388 1.644561 BFGS: 15 16:30:55 -5.397492 1.617795 BFGS: 16 16:30:55 -5.570296 1.588837 BFGS: 17 16:30:55 -5.738783 1.558188 BFGS: 18 16:30:55 -5.902948 1.526264 BFGS: 19 16:30:55 -6.062797 1.493408 BFGS: 20 16:30:55 -6.218352 1.459902 BFGS: 21 16:30:55 -6.369642 1.425976 BFGS: 22 16:30:55 -6.516709 1.391819 BFGS: 23 16:30:55 -6.659598 1.357574 BFGS: 24 16:30:55 -6.798316 1.323243 BFGS: 25 16:30:55 -6.932957 1.289043 BFGS: 26 16:30:55 -7.063693 1.255227 BFGS: 27 16:30:55 -7.190508 1.221715 BFGS: 28 16:30:55 -7.313415 1.186459 BFGS: 29 16:30:55 -7.432181 1.152852 BFGS: 30 16:30:55 -7.547659 1.124002 BFGS: 31 16:30:55 -7.659502 1.093115 BFGS: 32 16:30:55 -7.767792 1.061997 BFGS: 33 16:30:55 -7.872605 1.031182 BFGS: 34 16:30:55 -7.974016 1.000801 BFGS: 35 16:30:55 -8.072097 0.970899 BFGS: 36 16:30:55 -8.166920 0.941494 BFGS: 37 16:30:55 -8.258557 0.912600 BFGS: 38 16:30:55 -8.347077 0.884221 BFGS: 39 16:30:55 -8.432550 0.856361 BFGS: 40 16:30:55 -8.515043 0.829020 BFGS: 41 16:30:55 -8.594624 0.802198 BFGS: 42 16:30:55 -8.671360 0.775895 BFGS: 43 16:30:55 -8.745316 0.750111 BFGS: 44 16:30:55 -8.816558 0.724845 BFGS: 45 16:30:55 -8.885152 0.700097 BFGS: 46 16:30:55 -8.951160 0.675862 BFGS: 47 16:30:55 -9.014668 0.652306 BFGS: 48 16:30:55 -9.076856 0.638853 BFGS: 49 16:30:55 -9.142400 0.616700 BFGS: 50 16:30:56 -9.202711 0.570876 BFGS: 51 16:30:56 -9.256939 0.603526 BFGS: 52 16:30:56 -9.328180 1.036644 BFGS: 53 16:30:56 -9.407290 0.409399 BFGS: 54 16:30:56 -9.452627 0.499524 BFGS: 55 16:30:56 -9.501646 0.685143 BFGS: 56 16:30:56 -9.601961 1.518674 BFGS: 57 16:30:56 -9.658386 0.431930 BFGS: 58 16:30:56 -9.673276 0.431798 BFGS: 59 16:30:56 -9.706626 0.421580 BFGS: 60 16:30:56 -9.738403 0.409344 BFGS: 61 16:30:56 -9.768667 0.396470 BFGS: 62 16:30:56 -9.797477 0.383470 BFGS: 63 16:30:56 -9.824889 0.370544 BFGS: 64 16:30:56 -9.850960 0.357770 BFGS: 65 16:30:56 -9.875744 0.345187 BFGS: 66 16:30:56 -9.899293 0.332815 BFGS: 67 16:30:56 -9.921659 0.344085 BFGS: 68 16:30:56 -9.942891 0.356489 BFGS: 69 16:30:56 -9.963036 0.367193 BFGS: 70 16:30:56 -9.982140 0.376300 BFGS: 71 16:30:56 -10.000247 0.383911 BFGS: 72 16:30:56 -10.017401 0.390121 BFGS: 73 16:30:56 -10.033643 0.395020 BFGS: 74 16:30:56 -10.049012 0.398694 BFGS: 75 16:30:56 -10.063547 0.401226 BFGS: 76 16:30:56 -10.077285 0.402695 BFGS: 77 16:30:56 -10.090262 0.403174 BFGS: 78 16:30:56 -10.102513 0.402733 BFGS: 79 16:30:56 -10.114070 0.401440 BFGS: 80 16:30:56 -10.124967 0.399356 BFGS: 81 16:30:56 -10.135233 0.396535 BFGS: 82 16:30:56 -10.144898 0.393038 BFGS: 83 16:30:56 -10.153990 0.388920 BFGS: 84 16:30:56 -10.162538 0.384233 BFGS: 85 16:30:56 -10.170568 0.379022 BFGS: 86 16:30:56 -10.178104 0.373331 BFGS: 87 16:30:56 -10.185171 0.367201 BFGS: 88 16:30:56 -10.191792 0.360670 BFGS: 89 16:30:56 -10.197990 0.353774 BFGS: 90 16:30:56 -10.203785 0.346545 BFGS: 91 16:30:56 -10.209200 0.339014 BFGS: 92 16:30:56 -10.214252 0.331209 BFGS: 93 16:30:56 -10.218962 0.323158 BFGS: 94 16:30:56 -10.223346 0.314882 BFGS: 95 16:30:56 -10.227422 0.306405 BFGS: 96 16:30:56 -10.231207 0.297747 BFGS: 97 16:30:56 -10.234664 0.298257 BFGS: 98 16:30:56 -10.235482 0.444985 BFGS: 99 16:30:56 -10.236287 0.145938 BFGS: 100 16:30:56 -10.236593 0.093937 BFGS: 101 16:30:57 -10.238206 0.171924 BFGS: 102 16:30:57 -10.237972 0.355643 BFGS: 103 16:30:57 -10.239360 0.188653 BFGS: 104 16:30:57 -10.239479 0.015357 BFGS: 105 16:30:57 -10.239502 0.011871 BFGS: 106 16:30:57 -10.239510 0.011686 BFGS: 107 16:30:57 -10.239536 0.015489 BFGS: 108 16:30:57 -10.239588 0.026019 BFGS: 109 16:30:57 -10.239731 0.041147 BFGS: 110 16:30:57 -10.240102 0.061594 BFGS: 111 16:30:57 -10.240801 0.075035 BFGS: 112 16:30:57 -10.241492 0.080494 BFGS: 113 16:30:57 -10.242169 0.083428 BFGS: 114 16:30:57 -10.242833 0.084748 BFGS: 115 16:30:57 -10.243482 0.084628 BFGS: 116 16:30:57 -10.244115 0.083104 BFGS: 117 16:30:57 -10.244731 0.080206 BFGS: 118 16:30:57 -10.245331 0.075992 BFGS: 119 16:30:57 -10.245912 0.070547 BFGS: 120 16:30:57 -10.246474 0.063989 BFGS: 121 16:30:57 -10.247016 0.056485 BFGS: 122 16:30:57 -10.247538 0.048288 BFGS: 123 16:30:57 -10.248038 0.039827 BFGS: 124 16:30:57 -10.248515 0.031936 BFGS: 125 16:30:57 -10.248970 0.029977 BFGS: 126 16:30:57 -10.249401 0.030386 BFGS: 127 16:30:57 -10.249810 0.030820 BFGS: 128 16:30:57 -10.250194 0.039674 BFGS: 129 16:30:57 -10.250556 0.050412 BFGS: 130 16:30:57 -10.250896 0.061733 BFGS: 131 16:30:57 -10.251215 0.072919 BFGS: 132 16:30:57 -10.251515 0.083440 BFGS: 133 16:30:57 -10.251798 0.092839 BFGS: 134 16:30:57 -10.252068 0.100695 BFGS: 135 16:30:57 -10.252327 0.106630 BFGS: 136 16:30:57 -10.219285 2.111433 BFGS: 137 16:30:57 -10.252552 0.144699 BFGS: 138 16:30:57 -10.252736 0.039291 BFGS: 139 16:30:57 -10.253622 0.265251 BFGS: 140 16:30:57 -10.255687 0.389898 BFGS: 141 16:30:57 -10.257567 0.233676 BFGS: 142 16:30:57 -10.258965 0.067649 BFGS: 143 16:30:57 -10.259668 0.407600 BFGS: 144 16:30:57 -10.260072 0.411811 BFGS: 145 16:30:57 -10.260719 0.155036 BFGS: 146 16:30:57 -10.260811 0.240998 BFGS: 147 16:30:57 -10.260989 0.128475 BFGS: 148 16:30:57 -10.260939 0.138672 BFGS: 149 16:30:57 -10.261060 0.088418 BFGS: 150 16:30:57 -10.261098 0.092189 BFGS: 151 16:30:57 -10.263259 0.065589 BFGS: 152 16:30:57 -10.247355 1.982420 BFGS: 153 16:30:57 -10.263766 0.027406 BFGS: 154 16:30:57 -10.264127 0.021109 BFGS: 155 16:30:57 -10.265342 0.434472 BFGS: 156 16:30:57 -10.265563 0.331755 BFGS: 157 16:30:57 -10.265403 0.512571 BFGS: 158 16:30:57 -10.266208 0.014271 BFGS: 159 16:30:57 -10.266438 0.242852 BFGS: 160 16:30:57 -10.266611 0.224042 BFGS: 161 16:30:57 -10.266836 0.036831 BFGS: 162 16:30:58 -10.266875 0.139490 BFGS: 163 16:30:58 -10.266913 0.019323 BFGS: 164 16:30:58 -10.266926 0.009027 BFGS: 165 16:30:58 -10.266932 0.019523 BFGS: 166 16:30:58 -10.266942 0.032605 BFGS: 167 16:30:58 -10.266966 0.049958 BFGS: 168 16:30:58 -10.267028 0.073020 BFGS: 169 16:30:58 -10.267197 0.094095 BFGS: 170 16:30:58 -10.267578 0.106480 BFGS: 171 16:30:58 -10.268011 0.123103 BFGS: 172 16:30:58 -10.268475 0.094411 BFGS: 173 16:30:58 -10.268965 0.113218 BFGS: 174 16:30:58 -10.269459 0.070963 BFGS: 175 16:30:58 -10.269969 0.057374 BFGS: 176 16:30:58 -10.270489 0.053556 BFGS: 177 16:30:58 -10.271012 0.059117 BFGS: 178 16:30:58 -10.271538 0.068724 BFGS: 179 16:30:58 -10.272067 0.078680 BFGS: 180 16:30:58 -10.272599 0.087541 BFGS: 181 16:30:58 -10.273134 0.094939 BFGS: 182 16:30:58 -10.273671 0.100910 BFGS: 183 16:30:58 -10.130812 3.068905 BFGS: 184 16:30:58 -10.274044 0.063304 BFGS: 185 16:30:58 -10.274294 0.076604 BFGS: 186 16:30:58 -10.275101 0.352928 BFGS: 187 16:30:58 -10.275062 0.051935 BFGS: 188 16:30:58 -10.275146 0.083330 BFGS: 189 16:30:58 -10.275222 0.243433 BFGS: 190 16:30:58 -10.275233 0.109520 BFGS: 191 16:30:58 -10.275288 0.097657 BFGS: 192 16:30:58 -10.258986 2.029562 BFGS: 193 16:30:58 -10.275388 0.052129 BFGS: 194 16:30:58 -10.275463 0.024662 BFGS: 195 16:30:58 -10.273750 0.813493 BFGS: 196 16:30:58 -10.275624 0.027240 BFGS: 197 16:30:58 -10.275718 0.062234 BFGS: 198 16:30:58 -10.275191 0.495508 BFGS: 199 16:30:58 -10.275864 0.093138 BFGS: 200 16:30:58 -10.275918 0.106014 BFGS: 201 16:30:58 -10.276095 0.304326 BFGS: 202 16:30:58 -10.276171 0.107849 BFGS: 203 16:30:58 -10.276212 0.045462 BFGS: 204 16:30:58 -10.276248 0.021092 BFGS: 205 16:30:58 -10.276252 0.010810 BFGS: 206 16:30:58 -10.276253 0.009678 BFGS: 207 16:30:58 -10.276253 0.009647 BFGS: 208 16:30:58 -10.276252 0.033181 BFGS: 209 16:30:58 -10.276254 0.009612 BFGS: 210 16:30:58 -10.276255 0.009614 BFGS: 211 16:30:58 -10.182284 2.560992 BFGS: 212 16:30:58 -10.276255 0.013819 BFGS: 213 16:30:58 -10.276254 0.009563 BFGS: 214 16:30:58 -10.276255 0.009613 BFGS: 215 16:30:58 -10.267590 1.615264 BFGS: 216 16:30:58 -10.276256 0.004065 BFGS: 217 16:30:58 -10.276256 0.001283 BFGS: 218 16:30:58 -10.276256 0.000216 BFGS: 219 16:30:58 -10.276256 0.000093 BFGS: 220 16:30:58 -10.276256 0.000013 BFGS: 221 16:30:58 -10.276256 0.000015 BFGS: 222 16:30:59 -10.276256 0.000003 BFGS: 223 16:30:59 -10.276256 0.000000 BFGS: 224 16:30:59 -10.276256 0.000000 BFGS: 225 16:30:59 -10.276256 0.000000 BFGS: 226 16:30:59 -10.276256 0.000000 BFGS: 227 16:30:59 -10.276256 0.000000 Minimization converged after 227 steps. Maximum force component: 3.2513607614213084e-09 eV/Angstrom Maximum stress component: 1.1213212895418983e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[7.16875083e-02 1.05051258e-34 3.58437541e-02] [9.28312492e-01 0.00000000e+00 9.64156246e-01] [5.71687508e-01 5.00000000e-01 3.58437541e-02] [4.28312492e-01 5.00000000e-01 9.64156246e-01]] cellpar = Cell([[11.514270868281336, 1.5396598078158824e-17, 1.6628945238105945], [2.3627252379806678e-17, 5.499972029994409, 4.381240668457145e-17], [-7.698846834485354, 1.7893662844811755e-17, 3.5179235070316515]]) forces = [[ 3.25136076e-09 6.66025382e-27 8.49397456e-10] [-3.25136076e-09 -6.66025382e-27 -8.49397456e-10] [ 3.25136076e-09 6.66025382e-27 8.49397456e-10] [-3.25136076e-09 -6.66025382e-27 -8.49397456e-10]] stress = [ 1.12132129e-10 7.69229391e-11 8.48880916e-12 -7.15998539e-29 2.95507735e-11 -4.32703400e-28] energy per atom = -2.5690639026576685 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hR2_166_c. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hR2_166_c. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.