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_001 ==== 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 18:04:47 -3.875851 6.866028 BFGS: 1 18:04:47 -4.306169 6.985823 BFGS: 2 18:04:47 -4.838273 3.138952 BFGS: 3 18:04:47 -5.173565 2.885738 BFGS: 4 18:04:48 -5.471313 2.713570 BFGS: 5 18:04:48 -5.754728 2.556278 BFGS: 6 18:04:48 -6.023718 2.408559 BFGS: 7 18:04:48 -6.278052 2.268480 BFGS: 8 18:04:48 -6.518348 2.137499 BFGS: 9 18:04:49 -6.745124 2.013219 BFGS: 10 18:04:49 -6.959044 1.895768 BFGS: 11 18:04:49 -7.160790 1.784767 BFGS: 12 18:04:49 -7.351053 1.679842 BFGS: 13 18:04:49 -7.530488 1.580651 BFGS: 14 18:04:50 -7.699702 1.486878 BFGS: 15 18:04:50 -7.859254 1.396116 BFGS: 16 18:04:50 -8.007789 1.294140 BFGS: 17 18:04:50 -8.145728 1.252149 BFGS: 18 18:04:50 -8.279229 1.176958 BFGS: 19 18:04:50 -8.405272 1.105545 BFGS: 20 18:04:51 -8.524090 1.037944 BFGS: 21 18:04:51 -8.636028 0.974044 BFGS: 22 18:04:51 -8.741442 0.913693 BFGS: 23 18:04:51 -8.840675 0.856730 BFGS: 24 18:04:51 -8.934056 0.802994 BFGS: 25 18:04:52 -9.021894 0.752328 BFGS: 26 18:04:52 -9.104486 0.704578 BFGS: 27 18:04:52 -9.182113 0.659599 BFGS: 28 18:04:52 -9.255041 0.617250 BFGS: 29 18:04:52 -9.323527 0.577396 BFGS: 30 18:04:52 -9.387811 0.539907 BFGS: 31 18:04:53 -9.448125 0.504660 BFGS: 32 18:04:53 -9.504688 0.471535 BFGS: 33 18:04:53 -9.557793 0.440417 BFGS: 34 18:04:53 -9.613082 0.649408 BFGS: 35 18:04:53 -9.665011 0.385048 BFGS: 36 18:04:53 -9.709621 0.502380 BFGS: 37 18:04:53 -9.793407 1.976964 BFGS: 38 18:04:54 -9.844333 0.325271 BFGS: 39 18:04:54 -9.852554 0.318286 BFGS: 40 18:04:54 -9.883672 0.586513 BFGS: 41 18:04:54 -9.913376 1.945457 BFGS: 42 18:04:54 -9.932444 2.563849 BFGS: 43 18:04:54 -9.966856 1.620001 BFGS: 44 18:04:55 -10.059183 2.277442 BFGS: 45 18:04:55 -10.183523 0.217724 BFGS: 46 18:04:55 -10.184350 0.211849 BFGS: 47 18:04:55 -10.195082 0.163192 BFGS: 48 18:04:55 -10.204923 0.140433 BFGS: 49 18:04:56 -10.213954 0.133892 BFGS: 50 18:04:56 -10.222196 0.137014 BFGS: 51 18:04:56 -10.229667 0.145371 BFGS: 52 18:04:56 -10.236399 0.156019 BFGS: 53 18:04:56 -10.242437 0.177054 BFGS: 54 18:04:56 -10.247835 0.244008 BFGS: 55 18:04:57 -10.251766 0.370226 BFGS: 56 18:04:57 -10.252327 0.309971 BFGS: 57 18:04:57 -10.253758 0.208039 BFGS: 58 18:04:57 -10.254507 0.277297 BFGS: 59 18:04:57 -10.258205 0.454279 BFGS: 60 18:04:57 -10.261562 0.548384 BFGS: 61 18:04:58 -10.264699 0.580520 BFGS: 62 18:04:58 -10.267343 0.525127 BFGS: 63 18:04:58 -10.268880 0.295570 BFGS: 64 18:04:58 -10.266924 0.421340 BFGS: 65 18:04:58 -10.269444 0.081066 BFGS: 66 18:04:58 -10.269553 0.040787 BFGS: 67 18:04:59 -10.269597 0.024359 BFGS: 68 18:04:59 -10.269609 0.010714 BFGS: 69 18:04:59 -10.269615 0.014685 BFGS: 70 18:04:59 -10.269715 0.099531 BFGS: 71 18:04:59 -10.269892 0.193534 BFGS: 72 18:04:59 -10.270416 0.368854 BFGS: 73 18:05:00 -10.271099 0.491502 BFGS: 74 18:05:00 -10.271860 0.568496 BFGS: 75 18:05:00 -10.253934 2.200785 BFGS: 76 18:05:00 -10.272389 0.434804 BFGS: 77 18:05:00 -10.272695 0.337114 BFGS: 78 18:05:00 -10.273189 0.013390 BFGS: 79 18:05:01 -10.273201 0.011947 BFGS: 80 18:05:01 -10.273243 0.023213 BFGS: 81 18:05:01 -10.273291 0.029127 BFGS: 82 18:05:01 -10.273427 0.035192 BFGS: 83 18:05:01 -10.256429 2.163763 BFGS: 84 18:05:01 -10.273470 0.024089 BFGS: 85 18:05:01 -10.273506 0.020810 BFGS: 86 18:05:02 -10.273471 0.032713 BFGS: 87 18:05:02 -10.273604 0.010818 BFGS: 88 18:05:02 -10.273623 0.010841 BFGS: 89 18:05:02 -10.273642 0.014076 BFGS: 90 18:05:02 -10.273664 0.016079 BFGS: 91 18:05:02 -10.273841 0.031476 BFGS: 92 18:05:03 -10.236184 2.663391 BFGS: 93 18:05:03 -10.273925 0.020665 BFGS: 94 18:05:03 -10.273958 0.016842 BFGS: 95 18:05:03 -10.273997 0.010826 BFGS: 96 18:05:03 -10.274007 0.010815 BFGS: 97 18:05:03 -10.274029 0.010792 BFGS: 98 18:05:04 -10.274074 0.011952 BFGS: 99 18:05:04 -10.268090 1.448930 BFGS: 100 18:05:04 -10.274096 0.010769 BFGS: 101 18:05:04 -10.274112 0.010780 BFGS: 102 18:05:04 -10.274148 0.014873 BFGS: 103 18:05:04 -10.274158 0.011783 BFGS: 104 18:05:05 -10.274171 0.010855 BFGS: 105 18:05:05 -10.271687 0.999547 BFGS: 106 18:05:05 -10.274178 0.010802 BFGS: 107 18:05:05 -10.274184 0.010799 BFGS: 108 18:05:05 -10.259846 2.050968 BFGS: 109 18:05:05 -10.274196 0.010790 BFGS: 110 18:05:05 -10.274206 0.010306 BFGS: 111 18:05:06 -10.274206 0.081172 BFGS: 112 18:05:06 -10.274212 0.043518 BFGS: 113 18:05:06 -10.274217 0.025644 BFGS: 114 18:05:06 -10.274240 0.011278 BFGS: 115 18:05:06 -10.274321 0.013033 BFGS: 116 18:05:07 -10.274622 0.020140 BFGS: 117 18:05:07 -10.274897 0.027260 BFGS: 118 18:05:07 -10.275167 0.036824 BFGS: 119 18:05:07 -10.275438 0.044819 BFGS: 120 18:05:07 -10.275712 0.051410 BFGS: 121 18:05:07 -10.213030 1.559311 BFGS: 122 18:05:07 -10.275805 0.037970 BFGS: 123 18:05:08 -10.275860 0.028951 BFGS: 124 18:05:08 -10.275962 0.014215 BFGS: 125 18:05:08 -10.275970 0.011832 BFGS: 126 18:05:08 -10.275973 0.010759 BFGS: 127 18:05:08 -10.275978 0.009825 BFGS: 128 18:05:08 -10.275993 0.009797 BFGS: 129 18:05:09 -10.275706 0.367352 BFGS: 130 18:05:09 -10.276000 0.009838 BFGS: 131 18:05:09 -10.276005 0.009856 BFGS: 132 18:05:09 -10.276020 0.013470 BFGS: 133 18:05:09 -10.276024 0.013247 BFGS: 134 18:05:09 -10.224697 1.823685 BFGS: 135 18:05:10 -10.276031 0.012093 BFGS: 136 18:05:10 -10.276036 0.011683 BFGS: 137 18:05:10 -10.274949 0.679902 BFGS: 138 18:05:10 -10.276040 0.011406 BFGS: 139 18:05:10 -10.276044 0.011245 BFGS: 140 18:05:10 -10.261898 1.990173 BFGS: 141 18:05:11 -10.276050 0.011166 BFGS: 142 18:05:11 -10.276055 0.011101 BFGS: 143 18:05:11 -10.227253 2.880925 BFGS: 144 18:05:11 -10.276059 0.011121 BFGS: 145 18:05:11 -10.276064 0.011120 BFGS: 146 18:05:11 -10.249464 2.491530 BFGS: 147 18:05:11 -10.276069 0.011141 BFGS: 148 18:05:12 -10.276073 0.011147 BFGS: 149 18:05:12 -10.264386 1.893180 BFGS: 150 18:05:12 -10.276079 0.011144 BFGS: 151 18:05:12 -10.276084 0.011132 BFGS: 152 18:05:12 -10.270254 1.423397 BFGS: 153 18:05:12 -10.276090 0.011099 BFGS: 154 18:05:13 -10.276096 0.011063 BFGS: 155 18:05:13 -10.273245 1.037530 BFGS: 156 18:05:13 -10.276103 0.011005 BFGS: 157 18:05:13 -10.276110 0.010950 BFGS: 158 18:05:13 -10.274718 0.749490 BFGS: 159 18:05:13 -10.276118 0.010878 BFGS: 160 18:05:13 -10.276125 0.010812 BFGS: 161 18:05:14 -10.275404 0.553869 BFGS: 162 18:05:14 -10.276134 0.010738 BFGS: 163 18:05:14 -10.276141 0.010669 BFGS: 164 18:05:14 -10.275736 0.424691 BFGS: 165 18:05:14 -10.276149 0.010596 BFGS: 166 18:05:14 -10.276157 0.010529 BFGS: 167 18:05:14 -10.275907 0.339919 BFGS: 168 18:05:15 -10.276164 0.010529 BFGS: 169 18:05:15 -10.276171 0.010566 BFGS: 170 18:05:15 -10.275996 0.285729 BFGS: 171 18:05:15 -10.276177 0.010606 BFGS: 172 18:05:15 -10.276182 0.010641 BFGS: 173 18:05:15 -10.276040 0.254182 BFGS: 174 18:05:16 -10.276188 0.010675 BFGS: 175 18:05:16 -10.276192 0.010707 BFGS: 176 18:05:16 -10.276054 0.241141 BFGS: 177 18:05:16 -10.276196 0.010735 BFGS: 178 18:05:16 -10.276199 0.010762 BFGS: 179 18:05:16 -10.276043 0.245219 BFGS: 180 18:05:16 -10.276202 0.010784 BFGS: 181 18:05:17 -10.276204 0.010806 BFGS: 182 18:05:17 -10.276000 0.267517 BFGS: 183 18:05:17 -10.276206 0.010823 BFGS: 184 18:05:17 -10.276208 0.010840 BFGS: 185 18:05:17 -10.275908 0.317365 BFGS: 186 18:05:17 -10.276210 0.010853 BFGS: 187 18:05:18 -10.276211 0.010867 BFGS: 188 18:05:18 -10.275722 0.401807 BFGS: 189 18:05:18 -10.276212 0.010876 BFGS: 190 18:05:18 -10.276214 0.010886 BFGS: 191 18:05:18 -10.275340 0.531177 BFGS: 192 18:05:18 -10.276215 0.010894 BFGS: 193 18:05:19 -10.276215 0.010901 BFGS: 194 18:05:19 -10.274514 0.727692 BFGS: 195 18:05:19 -10.276216 0.010907 BFGS: 196 18:05:19 -10.276217 0.010913 BFGS: 197 18:05:19 -10.272613 1.025017 BFGS: 198 18:05:20 -10.276218 0.010917 BFGS: 199 18:05:20 -10.276218 0.010922 BFGS: 200 18:05:20 -10.267947 1.466309 BFGS: 201 18:05:20 -10.276219 0.010926 BFGS: 202 18:05:20 -10.276220 0.010929 BFGS: 203 18:05:20 -10.255966 2.070730 BFGS: 204 18:05:21 -10.276221 0.010933 BFGS: 205 18:05:21 -10.276221 0.010936 BFGS: 206 18:05:21 -10.226164 2.773389 BFGS: 207 18:05:21 -10.276222 0.010940 BFGS: 208 18:05:21 -10.276223 0.009872 BFGS: 209 18:05:21 -10.276224 0.036913 BFGS: 210 18:05:21 -10.276226 0.016673 BFGS: 211 18:05:22 -10.276229 0.009851 BFGS: 212 18:05:22 -10.276240 0.010942 BFGS: 213 18:05:22 -10.268722 1.604760 BFGS: 214 18:05:22 -10.276241 0.010995 BFGS: 215 18:05:22 -10.276241 0.010985 BFGS: 216 18:05:22 -10.196950 2.852230 BFGS: 217 18:05:23 -10.276243 0.010986 BFGS: 218 18:05:23 -10.276244 0.010983 BFGS: 219 18:05:23 -10.136338 2.631592 BFGS: 220 18:05:23 -10.276247 0.009755 BFGS: 221 18:05:23 -10.276249 0.009735 BFGS: 222 18:05:23 -10.274498 0.846999 BFGS: 223 18:05:23 -10.276250 0.009745 BFGS: 224 18:05:24 -10.276250 0.002218 BFGS: 225 18:05:24 -10.276250 0.003964 BFGS: 226 18:05:24 -10.276250 0.004210 BFGS: 227 18:05:24 -10.276251 0.006610 BFGS: 228 18:05:24 -10.276252 0.007141 BFGS: 229 18:05:24 -10.276253 0.007576 BFGS: 230 18:05:25 -10.276253 0.007446 BFGS: 231 18:05:25 -10.276254 0.006926 BFGS: 232 18:05:25 -10.276254 0.006904 BFGS: 233 18:05:25 -10.276254 0.007007 BFGS: 234 18:05:25 -10.276255 0.007176 BFGS: 235 18:05:25 -10.276250 0.043879 BFGS: 236 18:05:25 -10.276255 0.007354 BFGS: 237 18:05:26 -10.276255 0.007349 BFGS: 238 18:05:26 -10.276247 0.063901 BFGS: 239 18:05:26 -10.276256 0.001141 BFGS: 240 18:05:26 -10.276256 0.000826 BFGS: 241 18:05:26 -10.276256 0.000004 BFGS: 242 18:05:26 -10.276256 0.000001 BFGS: 243 18:05:27 -10.276256 0.000000 BFGS: 244 18:05:27 -10.276256 0.000000 BFGS: 245 18:05:27 -10.276256 0.000000 Minimization converged after 245 steps. Maximum force component: 5.1142399442953786e-09 eV/Angstrom Maximum stress component: 8.226139736902596e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[7.16875083e-02 8.55817586e-32 1.07531262e-01] [9.28312492e-01 2.68931222e-32 8.92468738e-01] [5.71687508e-01 5.00000000e-01 1.07531262e-01] [4.28312492e-01 5.00000000e-01 8.92468738e-01]] cellpar = Cell([[9.52441677933232, 3.0089921292202407e-18, -0.18590859457041034], [-5.101049885560594e-20, 5.4999720299843, 4.276280346187411e-17], [-6.240402972801758, 3.680796996865888e-17, 5.718863441936125]]) forces = [[ 1.95422700e-10 3.55224171e-26 5.11423994e-09] [-1.95422700e-10 -3.55222561e-26 -5.11423994e-09] [ 1.95422700e-10 3.55224171e-26 5.11423994e-09] [-1.95422700e-10 -3.55220781e-26 -5.11423994e-09]] stress = [ 1.15630739e-11 -8.86374796e-12 -8.22613974e-11 1.85400524e-31 4.81648489e-12 1.23020674e-31] energy per atom = -2.56906390265767 =============================================== ==== 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 18:05:46 -1.910930 8.641710 BFGS: 1 18:05:47 -2.476015 5.397387 BFGS: 2 18:05:47 -2.775286 1.815630 BFGS: 3 18:05:47 -2.994898 2.033459 BFGS: 4 18:05:47 -3.216417 2.098434 BFGS: 5 18:05:47 -3.435837 2.063296 BFGS: 6 18:05:48 -3.651526 1.983673 BFGS: 7 18:05:48 -3.862647 1.869518 BFGS: 8 18:05:48 -4.069230 1.749426 BFGS: 9 18:05:48 -4.271526 1.722745 BFGS: 10 18:05:48 -4.469641 1.716946 BFGS: 11 18:05:48 -4.663605 1.705486 BFGS: 12 18:05:48 -4.853406 1.689102 BFGS: 13 18:05:49 -5.039014 1.668552 BFGS: 14 18:05:49 -5.220388 1.644561 BFGS: 15 18:05:49 -5.397492 1.617795 BFGS: 16 18:05:49 -5.570296 1.588837 BFGS: 17 18:05:49 -5.738783 1.558188 BFGS: 18 18:05:50 -5.902948 1.526264 BFGS: 19 18:05:50 -6.062797 1.493408 BFGS: 20 18:05:50 -6.218352 1.459902 BFGS: 21 18:05:50 -6.369642 1.425976 BFGS: 22 18:05:50 -6.516709 1.391819 BFGS: 23 18:05:50 -6.659598 1.357574 BFGS: 24 18:05:51 -6.798316 1.323243 BFGS: 25 18:05:51 -6.932957 1.289043 BFGS: 26 18:05:51 -7.063693 1.255227 BFGS: 27 18:05:51 -7.190508 1.221715 BFGS: 28 18:05:51 -7.313415 1.186459 BFGS: 29 18:05:51 -7.432181 1.152852 BFGS: 30 18:05:52 -7.547659 1.124002 BFGS: 31 18:05:52 -7.659502 1.093115 BFGS: 32 18:05:52 -7.767792 1.061997 BFGS: 33 18:05:52 -7.872605 1.031182 BFGS: 34 18:05:52 -7.974016 1.000801 BFGS: 35 18:05:52 -8.072097 0.970899 BFGS: 36 18:05:53 -8.166920 0.941494 BFGS: 37 18:05:53 -8.258557 0.912600 BFGS: 38 18:05:53 -8.347077 0.884221 BFGS: 39 18:05:53 -8.432550 0.856361 BFGS: 40 18:05:53 -8.515043 0.829020 BFGS: 41 18:05:53 -8.594624 0.802198 BFGS: 42 18:05:54 -8.671360 0.775895 BFGS: 43 18:05:54 -8.745316 0.750111 BFGS: 44 18:05:54 -8.816558 0.724845 BFGS: 45 18:05:54 -8.885152 0.700097 BFGS: 46 18:05:54 -8.951160 0.675862 BFGS: 47 18:05:54 -9.014668 0.652306 BFGS: 48 18:05:55 -9.076856 0.638853 BFGS: 49 18:05:55 -9.142400 0.616700 BFGS: 50 18:05:55 -9.202711 0.570876 BFGS: 51 18:05:55 -9.256939 0.603526 BFGS: 52 18:05:55 -9.328180 1.036644 BFGS: 53 18:05:55 -9.407290 0.409399 BFGS: 54 18:05:56 -9.452627 0.499524 BFGS: 55 18:05:56 -9.501646 0.685143 BFGS: 56 18:05:56 -9.601961 1.518674 BFGS: 57 18:05:56 -9.658386 0.431930 BFGS: 58 18:05:56 -9.673276 0.431798 BFGS: 59 18:05:56 -9.706626 0.421580 BFGS: 60 18:05:57 -9.738403 0.409344 BFGS: 61 18:05:57 -9.768667 0.396470 BFGS: 62 18:05:57 -9.797477 0.383470 BFGS: 63 18:05:57 -9.824889 0.370544 BFGS: 64 18:05:57 -9.850960 0.357770 BFGS: 65 18:05:57 -9.875744 0.345187 BFGS: 66 18:05:58 -9.899293 0.332815 BFGS: 67 18:05:58 -9.921659 0.344085 BFGS: 68 18:05:58 -9.942891 0.356489 BFGS: 69 18:05:58 -9.963036 0.367193 BFGS: 70 18:05:58 -9.982140 0.376300 BFGS: 71 18:05:58 -10.000247 0.383911 BFGS: 72 18:05:59 -10.017401 0.390121 BFGS: 73 18:05:59 -10.033643 0.395020 BFGS: 74 18:05:59 -10.049012 0.398694 BFGS: 75 18:05:59 -10.063547 0.401226 BFGS: 76 18:05:59 -10.077285 0.402695 BFGS: 77 18:05:59 -10.090262 0.403174 BFGS: 78 18:05:59 -10.102513 0.402733 BFGS: 79 18:06:00 -10.114070 0.401440 BFGS: 80 18:06:00 -10.124967 0.399356 BFGS: 81 18:06:00 -10.135233 0.396535 BFGS: 82 18:06:00 -10.144898 0.393038 BFGS: 83 18:06:00 -10.153990 0.388920 BFGS: 84 18:06:00 -10.162538 0.384233 BFGS: 85 18:06:00 -10.170568 0.379022 BFGS: 86 18:06:01 -10.178104 0.373331 BFGS: 87 18:06:01 -10.185171 0.367201 BFGS: 88 18:06:01 -10.191792 0.360670 BFGS: 89 18:06:01 -10.197990 0.353774 BFGS: 90 18:06:01 -10.203785 0.346545 BFGS: 91 18:06:01 -10.209200 0.339014 BFGS: 92 18:06:01 -10.214252 0.331209 BFGS: 93 18:06:02 -10.218962 0.323158 BFGS: 94 18:06:02 -10.223346 0.314882 BFGS: 95 18:06:02 -10.227422 0.306405 BFGS: 96 18:06:02 -10.231207 0.297747 BFGS: 97 18:06:02 -10.234664 0.298257 BFGS: 98 18:06:02 -10.235482 0.444985 BFGS: 99 18:06:03 -10.236287 0.145938 BFGS: 100 18:06:03 -10.236593 0.093937 BFGS: 101 18:06:03 -10.238206 0.171924 BFGS: 102 18:06:03 -10.237972 0.355643 BFGS: 103 18:06:03 -10.239360 0.188653 BFGS: 104 18:06:03 -10.239479 0.015357 BFGS: 105 18:06:04 -10.239502 0.011871 BFGS: 106 18:06:04 -10.239510 0.011686 BFGS: 107 18:06:04 -10.239536 0.015489 BFGS: 108 18:06:04 -10.239588 0.026019 BFGS: 109 18:06:04 -10.239731 0.041147 BFGS: 110 18:06:04 -10.240102 0.061594 BFGS: 111 18:06:04 -10.240801 0.075035 BFGS: 112 18:06:05 -10.241492 0.080494 BFGS: 113 18:06:05 -10.242169 0.083428 BFGS: 114 18:06:05 -10.242833 0.084748 BFGS: 115 18:06:05 -10.243482 0.084628 BFGS: 116 18:06:05 -10.244115 0.083104 BFGS: 117 18:06:06 -10.244731 0.080206 BFGS: 118 18:06:06 -10.245331 0.075992 BFGS: 119 18:06:06 -10.245912 0.070547 BFGS: 120 18:06:06 -10.246474 0.063989 BFGS: 121 18:06:06 -10.247016 0.056485 BFGS: 122 18:06:07 -10.247538 0.048288 BFGS: 123 18:06:07 -10.248038 0.039827 BFGS: 124 18:06:07 -10.248515 0.031936 BFGS: 125 18:06:07 -10.248970 0.029977 BFGS: 126 18:06:07 -10.249401 0.030386 BFGS: 127 18:06:07 -10.249810 0.030820 BFGS: 128 18:06:08 -10.250194 0.039674 BFGS: 129 18:06:08 -10.250556 0.050412 BFGS: 130 18:06:08 -10.250896 0.061733 BFGS: 131 18:06:08 -10.251215 0.072919 BFGS: 132 18:06:08 -10.251515 0.083440 BFGS: 133 18:06:09 -10.251798 0.092839 BFGS: 134 18:06:09 -10.252068 0.100695 BFGS: 135 18:06:09 -10.252327 0.106630 BFGS: 136 18:06:09 -10.219285 2.111433 BFGS: 137 18:06:09 -10.252552 0.144699 BFGS: 138 18:06:09 -10.252736 0.039291 BFGS: 139 18:06:09 -10.253622 0.265251 BFGS: 140 18:06:10 -10.255687 0.389898 BFGS: 141 18:06:10 -10.257567 0.233676 BFGS: 142 18:06:10 -10.258965 0.067649 BFGS: 143 18:06:10 -10.259668 0.407600 BFGS: 144 18:06:10 -10.260072 0.411811 BFGS: 145 18:06:10 -10.260719 0.155036 BFGS: 146 18:06:11 -10.260811 0.240998 BFGS: 147 18:06:11 -10.260989 0.128474 BFGS: 148 18:06:11 -10.260939 0.138672 BFGS: 149 18:06:11 -10.261060 0.088418 BFGS: 150 18:06:11 -10.261098 0.092189 BFGS: 151 18:06:11 -10.263259 0.065589 BFGS: 152 18:06:12 -10.247355 1.982420 BFGS: 153 18:06:12 -10.263766 0.027406 BFGS: 154 18:06:12 -10.264127 0.021109 BFGS: 155 18:06:12 -10.265342 0.434472 BFGS: 156 18:06:12 -10.265563 0.331753 BFGS: 157 18:06:12 -10.265403 0.512571 BFGS: 158 18:06:13 -10.266208 0.014271 BFGS: 159 18:06:13 -10.266438 0.242853 BFGS: 160 18:06:13 -10.266611 0.224041 BFGS: 161 18:06:13 -10.266836 0.036830 BFGS: 162 18:06:13 -10.266875 0.139493 BFGS: 163 18:06:13 -10.266913 0.019323 BFGS: 164 18:06:13 -10.266926 0.009027 BFGS: 165 18:06:14 -10.266932 0.019522 BFGS: 166 18:06:14 -10.266942 0.032604 BFGS: 167 18:06:14 -10.266966 0.049956 BFGS: 168 18:06:14 -10.267028 0.073017 BFGS: 169 18:06:14 -10.267197 0.094091 BFGS: 170 18:06:14 -10.267578 0.106475 BFGS: 171 18:06:15 -10.268011 0.123100 BFGS: 172 18:06:15 -10.268475 0.094405 BFGS: 173 18:06:15 -10.268965 0.113210 BFGS: 174 18:06:15 -10.269459 0.070959 BFGS: 175 18:06:15 -10.269969 0.057373 BFGS: 176 18:06:15 -10.270489 0.053556 BFGS: 177 18:06:15 -10.271012 0.059116 BFGS: 178 18:06:16 -10.271538 0.068720 BFGS: 179 18:06:16 -10.272067 0.078674 BFGS: 180 18:06:16 -10.272599 0.087534 BFGS: 181 18:06:16 -10.273134 0.094931 BFGS: 182 18:06:16 -10.273671 0.100901 BFGS: 183 18:06:16 -10.130814 3.068847 BFGS: 184 18:06:16 -10.274044 0.063307 BFGS: 185 18:06:17 -10.274294 0.076601 BFGS: 186 18:06:17 -10.275101 0.352943 BFGS: 187 18:06:17 -10.275062 0.051920 BFGS: 188 18:06:17 -10.275146 0.083332 BFGS: 189 18:06:17 -10.275222 0.243464 BFGS: 190 18:06:17 -10.275233 0.109514 BFGS: 191 18:06:17 -10.275288 0.097655 BFGS: 192 18:06:18 -10.259000 2.028922 BFGS: 193 18:06:18 -10.275388 0.052132 BFGS: 194 18:06:18 -10.275463 0.024663 BFGS: 195 18:06:18 -10.273751 0.813269 BFGS: 196 18:06:18 -10.275625 0.027232 BFGS: 197 18:06:18 -10.275719 0.062231 BFGS: 198 18:06:18 -10.275192 0.495395 BFGS: 199 18:06:19 -10.275864 0.093132 BFGS: 200 18:06:19 -10.275918 0.106011 BFGS: 201 18:06:19 -10.276095 0.304288 BFGS: 202 18:06:19 -10.276171 0.107897 BFGS: 203 18:06:19 -10.276213 0.045427 BFGS: 204 18:06:19 -10.276248 0.021045 BFGS: 205 18:06:20 -10.276252 0.010803 BFGS: 206 18:06:20 -10.276253 0.009678 BFGS: 207 18:06:20 -10.276253 0.009647 BFGS: 208 18:06:20 -10.276252 0.033736 BFGS: 209 18:06:20 -10.276254 0.009612 BFGS: 210 18:06:20 -10.276255 0.009614 BFGS: 211 18:06:20 -10.186260 2.600960 BFGS: 212 18:06:21 -10.276255 0.012238 BFGS: 213 18:06:21 -10.276254 0.009569 BFGS: 214 18:06:21 -10.276255 0.009613 BFGS: 215 18:06:21 -10.267144 1.647855 BFGS: 216 18:06:21 -10.276256 0.000855 BFGS: 217 18:06:21 -10.276256 0.000351 BFGS: 218 18:06:22 -10.276256 0.000111 BFGS: 219 18:06:22 -10.276256 0.000040 BFGS: 220 18:06:22 -10.276256 0.000030 BFGS: 221 18:06:22 -10.276256 0.000004 BFGS: 222 18:06:22 -10.276256 0.000000 BFGS: 223 18:06:22 -10.276256 0.000000 BFGS: 224 18:06:22 -10.276256 0.000000 Minimization converged after 224 steps. Maximum force component: 7.568691973576067e-10 eV/Angstrom Maximum stress component: 6.321247408683158e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.07168751 0. 0.03584375] [0.92831249 0. 0.96415625] [0.57168751 0.5 0.03584375] [0.42831249 0.5 0.96415625]] cellpar = Cell([[11.514270851717617, -8.775228653686504e-18, 1.6628946246960985], [-8.929069045483131e-18, 5.499972029981748, -4.896154701377394e-17], [-7.698846863533817, -3.57880065322224e-17, 3.51792343992114]]) forces = [[-7.15872823e-10 6.42512935e-27 -7.56869197e-10] [ 7.15872823e-10 -6.42512935e-27 7.56869197e-10] [-7.15872823e-10 6.42512935e-27 -7.56869197e-10] [ 7.15872823e-10 -6.42512935e-27 7.56869197e-10]] stress = [ 6.32124741e-11 -1.85272945e-11 -3.36098425e-11 -4.04866339e-27 3.84277078e-11 1.10261362e-28] energy per atom = -2.5690639026576676 =============================================== 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.