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 16:20:59 -3.875851 6.8660 BFGS: 1 16:20:59 -4.306169 6.9858 BFGS: 2 16:20:59 -4.838273 3.1390 BFGS: 3 16:20:59 -5.173565 2.8857 BFGS: 4 16:20:59 -5.471313 2.7136 BFGS: 5 16:20:59 -5.754728 2.5563 BFGS: 6 16:20:59 -6.023718 2.4086 BFGS: 7 16:20:59 -6.278052 2.2685 BFGS: 8 16:20:59 -6.518348 2.1375 BFGS: 9 16:20:59 -6.745124 2.0132 BFGS: 10 16:20:59 -6.959044 1.8958 BFGS: 11 16:20:59 -7.160790 1.7848 BFGS: 12 16:20:59 -7.351053 1.6798 BFGS: 13 16:20:59 -7.530488 1.5807 BFGS: 14 16:20:59 -7.699702 1.4869 BFGS: 15 16:20:59 -7.859254 1.3961 BFGS: 16 16:20:59 -8.007789 1.2941 BFGS: 17 16:20:59 -8.145728 1.2521 BFGS: 18 16:20:59 -8.279229 1.1770 BFGS: 19 16:20:59 -8.405272 1.1055 BFGS: 20 16:20:59 -8.524090 1.0379 BFGS: 21 16:20:59 -8.636028 0.9740 BFGS: 22 16:20:59 -8.741442 0.9137 BFGS: 23 16:20:59 -8.840675 0.8567 BFGS: 24 16:20:59 -8.934056 0.8030 BFGS: 25 16:20:59 -9.021894 0.7523 BFGS: 26 16:20:59 -9.104486 0.7046 BFGS: 27 16:20:59 -9.182113 0.6596 BFGS: 28 16:20:59 -9.255041 0.6173 BFGS: 29 16:20:59 -9.323527 0.5774 BFGS: 30 16:20:59 -9.387811 0.5399 BFGS: 31 16:20:59 -9.448125 0.5047 BFGS: 32 16:20:59 -9.504688 0.4715 BFGS: 33 16:20:59 -9.557793 0.4404 BFGS: 34 16:20:59 -9.613082 0.6494 BFGS: 35 16:20:59 -9.665011 0.3850 BFGS: 36 16:20:59 -9.709621 0.5024 BFGS: 37 16:20:59 -9.793407 1.9770 BFGS: 38 16:20:59 -9.844333 0.3253 BFGS: 39 16:20:59 -9.852554 0.3183 BFGS: 40 16:20:59 -9.883672 0.5865 BFGS: 41 16:21:00 -9.913376 1.9455 BFGS: 42 16:21:00 -9.932444 2.5638 BFGS: 43 16:21:00 -9.966856 1.6200 BFGS: 44 16:21:00 -10.059183 2.2774 BFGS: 45 16:21:00 -10.183523 0.2177 BFGS: 46 16:21:00 -10.184350 0.2118 BFGS: 47 16:21:00 -10.195082 0.1632 BFGS: 48 16:21:00 -10.204923 0.1404 BFGS: 49 16:21:00 -10.213954 0.1339 BFGS: 50 16:21:00 -10.222196 0.1370 BFGS: 51 16:21:00 -10.229667 0.1454 BFGS: 52 16:21:00 -10.236399 0.1560 BFGS: 53 16:21:00 -10.242437 0.1771 BFGS: 54 16:21:00 -10.247835 0.2440 BFGS: 55 16:21:00 -10.251766 0.3702 BFGS: 56 16:21:00 -10.252327 0.3100 BFGS: 57 16:21:00 -10.253758 0.2080 BFGS: 58 16:21:00 -10.254507 0.2773 BFGS: 59 16:21:00 -10.258205 0.4543 BFGS: 60 16:21:00 -10.261562 0.5484 BFGS: 61 16:21:00 -10.264699 0.5805 BFGS: 62 16:21:00 -10.267343 0.5251 BFGS: 63 16:21:00 -10.268880 0.2956 BFGS: 64 16:21:00 -10.266924 0.4213 BFGS: 65 16:21:00 -10.269444 0.0811 BFGS: 66 16:21:00 -10.269553 0.0408 BFGS: 67 16:21:00 -10.269597 0.0244 BFGS: 68 16:21:00 -10.269609 0.0107 BFGS: 69 16:21:00 -10.269615 0.0147 BFGS: 70 16:21:00 -10.269715 0.0995 BFGS: 71 16:21:00 -10.269892 0.1935 BFGS: 72 16:21:00 -10.270416 0.3689 BFGS: 73 16:21:00 -10.271099 0.4915 BFGS: 74 16:21:00 -10.271860 0.5685 BFGS: 75 16:21:00 -10.253934 2.2008 BFGS: 76 16:21:00 -10.272389 0.4348 BFGS: 77 16:21:00 -10.272695 0.3371 BFGS: 78 16:21:00 -10.273189 0.0134 BFGS: 79 16:21:00 -10.273201 0.0119 BFGS: 80 16:21:00 -10.273243 0.0232 BFGS: 81 16:21:00 -10.273291 0.0291 BFGS: 82 16:21:00 -10.273427 0.0352 BFGS: 83 16:21:00 -10.256429 2.1638 BFGS: 84 16:21:00 -10.273470 0.0241 BFGS: 85 16:21:00 -10.273506 0.0208 BFGS: 86 16:21:00 -10.273471 0.0327 BFGS: 87 16:21:00 -10.273604 0.0108 BFGS: 88 16:21:00 -10.273623 0.0108 BFGS: 89 16:21:00 -10.273642 0.0141 BFGS: 90 16:21:00 -10.273664 0.0161 BFGS: 91 16:21:00 -10.273841 0.0315 BFGS: 92 16:21:00 -10.236184 2.6634 BFGS: 93 16:21:00 -10.273925 0.0207 BFGS: 94 16:21:00 -10.273958 0.0168 BFGS: 95 16:21:00 -10.273997 0.0108 BFGS: 96 16:21:00 -10.274007 0.0108 BFGS: 97 16:21:00 -10.274029 0.0108 BFGS: 98 16:21:00 -10.274074 0.0120 BFGS: 99 16:21:00 -10.268090 1.4489 BFGS: 100 16:21:00 -10.274096 0.0108 BFGS: 101 16:21:00 -10.274112 0.0108 BFGS: 102 16:21:00 -10.274148 0.0149 BFGS: 103 16:21:00 -10.274158 0.0118 BFGS: 104 16:21:00 -10.274171 0.0109 BFGS: 105 16:21:00 -10.271687 0.9995 BFGS: 106 16:21:00 -10.274178 0.0108 BFGS: 107 16:21:00 -10.274184 0.0108 BFGS: 108 16:21:00 -10.259846 2.0510 BFGS: 109 16:21:00 -10.274196 0.0108 BFGS: 110 16:21:00 -10.274206 0.0103 BFGS: 111 16:21:00 -10.274206 0.0812 BFGS: 112 16:21:00 -10.274212 0.0435 BFGS: 113 16:21:00 -10.274217 0.0256 BFGS: 114 16:21:00 -10.274240 0.0113 BFGS: 115 16:21:00 -10.274321 0.0130 BFGS: 116 16:21:00 -10.274622 0.0201 BFGS: 117 16:21:00 -10.274897 0.0273 BFGS: 118 16:21:00 -10.275167 0.0368 BFGS: 119 16:21:00 -10.275438 0.0448 BFGS: 120 16:21:00 -10.275712 0.0514 BFGS: 121 16:21:00 -10.213030 1.5593 BFGS: 122 16:21:00 -10.275805 0.0380 BFGS: 123 16:21:00 -10.275860 0.0290 BFGS: 124 16:21:00 -10.275962 0.0142 BFGS: 125 16:21:00 -10.275970 0.0118 BFGS: 126 16:21:00 -10.275973 0.0108 BFGS: 127 16:21:00 -10.275978 0.0098 BFGS: 128 16:21:00 -10.275993 0.0098 BFGS: 129 16:21:00 -10.275706 0.3674 BFGS: 130 16:21:00 -10.276000 0.0098 BFGS: 131 16:21:00 -10.276005 0.0099 BFGS: 132 16:21:00 -10.276020 0.0135 BFGS: 133 16:21:00 -10.276024 0.0132 BFGS: 134 16:21:00 -10.224697 1.8237 BFGS: 135 16:21:00 -10.276031 0.0121 BFGS: 136 16:21:00 -10.276036 0.0117 BFGS: 137 16:21:00 -10.274949 0.6799 BFGS: 138 16:21:00 -10.276040 0.0114 BFGS: 139 16:21:00 -10.276044 0.0112 BFGS: 140 16:21:00 -10.261898 1.9902 BFGS: 141 16:21:00 -10.276050 0.0112 BFGS: 142 16:21:00 -10.276055 0.0111 BFGS: 143 16:21:00 -10.227253 2.8809 BFGS: 144 16:21:00 -10.276059 0.0111 BFGS: 145 16:21:00 -10.276064 0.0111 BFGS: 146 16:21:00 -10.249464 2.4915 BFGS: 147 16:21:00 -10.276069 0.0111 BFGS: 148 16:21:00 -10.276073 0.0111 BFGS: 149 16:21:00 -10.264386 1.8932 BFGS: 150 16:21:00 -10.276079 0.0111 BFGS: 151 16:21:00 -10.276084 0.0111 BFGS: 152 16:21:00 -10.270254 1.4234 BFGS: 153 16:21:00 -10.276090 0.0111 BFGS: 154 16:21:00 -10.276096 0.0111 BFGS: 155 16:21:00 -10.273245 1.0375 BFGS: 156 16:21:00 -10.276103 0.0110 BFGS: 157 16:21:00 -10.276110 0.0109 BFGS: 158 16:21:00 -10.274718 0.7495 BFGS: 159 16:21:00 -10.276118 0.0109 BFGS: 160 16:21:00 -10.276125 0.0108 BFGS: 161 16:21:00 -10.275404 0.5539 BFGS: 162 16:21:00 -10.276134 0.0107 BFGS: 163 16:21:00 -10.276141 0.0107 BFGS: 164 16:21:00 -10.275736 0.4247 BFGS: 165 16:21:00 -10.276149 0.0106 BFGS: 166 16:21:00 -10.276157 0.0105 BFGS: 167 16:21:00 -10.275907 0.3399 BFGS: 168 16:21:00 -10.276164 0.0105 BFGS: 169 16:21:00 -10.276171 0.0106 BFGS: 170 16:21:00 -10.275996 0.2857 BFGS: 171 16:21:00 -10.276177 0.0106 BFGS: 172 16:21:00 -10.276182 0.0106 BFGS: 173 16:21:00 -10.276040 0.2542 BFGS: 174 16:21:00 -10.276188 0.0107 BFGS: 175 16:21:00 -10.276192 0.0107 BFGS: 176 16:21:00 -10.276054 0.2411 BFGS: 177 16:21:00 -10.276196 0.0107 BFGS: 178 16:21:00 -10.276199 0.0108 BFGS: 179 16:21:00 -10.276043 0.2452 BFGS: 180 16:21:00 -10.276202 0.0108 BFGS: 181 16:21:00 -10.276204 0.0108 BFGS: 182 16:21:00 -10.276000 0.2675 BFGS: 183 16:21:00 -10.276206 0.0108 BFGS: 184 16:21:00 -10.276208 0.0108 BFGS: 185 16:21:00 -10.275908 0.3174 BFGS: 186 16:21:00 -10.276210 0.0109 BFGS: 187 16:21:00 -10.276211 0.0109 BFGS: 188 16:21:00 -10.275722 0.4018 BFGS: 189 16:21:00 -10.276212 0.0109 BFGS: 190 16:21:00 -10.276214 0.0109 BFGS: 191 16:21:00 -10.275340 0.5312 BFGS: 192 16:21:00 -10.276215 0.0109 BFGS: 193 16:21:00 -10.276215 0.0109 BFGS: 194 16:21:00 -10.274514 0.7277 BFGS: 195 16:21:00 -10.276216 0.0109 BFGS: 196 16:21:00 -10.276217 0.0109 BFGS: 197 16:21:00 -10.272613 1.0250 BFGS: 198 16:21:00 -10.276218 0.0109 BFGS: 199 16:21:00 -10.276218 0.0109 BFGS: 200 16:21:00 -10.267947 1.4663 BFGS: 201 16:21:00 -10.276219 0.0109 BFGS: 202 16:21:00 -10.276220 0.0109 BFGS: 203 16:21:00 -10.255966 2.0707 BFGS: 204 16:21:00 -10.276221 0.0109 BFGS: 205 16:21:00 -10.276221 0.0109 BFGS: 206 16:21:00 -10.226164 2.7734 BFGS: 207 16:21:00 -10.276222 0.0109 BFGS: 208 16:21:00 -10.276223 0.0099 BFGS: 209 16:21:00 -10.276224 0.0369 BFGS: 210 16:21:00 -10.276226 0.0167 BFGS: 211 16:21:00 -10.276229 0.0099 BFGS: 212 16:21:00 -10.276240 0.0109 BFGS: 213 16:21:00 -10.268722 1.6048 BFGS: 214 16:21:00 -10.276241 0.0110 BFGS: 215 16:21:00 -10.276241 0.0110 BFGS: 216 16:21:00 -10.196950 2.8522 BFGS: 217 16:21:00 -10.276243 0.0110 BFGS: 218 16:21:00 -10.276244 0.0110 BFGS: 219 16:21:00 -10.136338 2.6316 BFGS: 220 16:21:00 -10.276247 0.0098 BFGS: 221 16:21:00 -10.276249 0.0097 BFGS: 222 16:21:00 -10.274498 0.8470 BFGS: 223 16:21:00 -10.276250 0.0097 BFGS: 224 16:21:00 -10.276250 0.0022 BFGS: 225 16:21:00 -10.276250 0.0040 BFGS: 226 16:21:00 -10.276250 0.0042 BFGS: 227 16:21:00 -10.276251 0.0066 BFGS: 228 16:21:00 -10.276252 0.0071 BFGS: 229 16:21:00 -10.276253 0.0076 BFGS: 230 16:21:00 -10.276253 0.0074 BFGS: 231 16:21:00 -10.276254 0.0069 BFGS: 232 16:21:00 -10.276254 0.0069 BFGS: 233 16:21:00 -10.276254 0.0070 BFGS: 234 16:21:00 -10.276255 0.0072 BFGS: 235 16:21:00 -10.276250 0.0439 BFGS: 236 16:21:00 -10.276255 0.0074 BFGS: 237 16:21:00 -10.276255 0.0073 BFGS: 238 16:21:00 -10.276247 0.0639 BFGS: 239 16:21:00 -10.276256 0.0011 BFGS: 240 16:21:00 -10.276256 0.0008 BFGS: 241 16:21:00 -10.276256 0.0000 BFGS: 242 16:21:00 -10.276256 0.0000 BFGS: 243 16:21:00 -10.276256 0.0000 BFGS: 244 16:21:00 -10.276256 0.0000 BFGS: 245 16:21:00 -10.276256 0.0000 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 16:21:02 -1.910930 8.6417 BFGS: 1 16:21:02 -2.476015 5.3974 BFGS: 2 16:21:02 -2.775286 1.8156 BFGS: 3 16:21:02 -2.994898 2.0335 BFGS: 4 16:21:02 -3.216417 2.0984 BFGS: 5 16:21:02 -3.435837 2.0633 BFGS: 6 16:21:02 -3.651526 1.9837 BFGS: 7 16:21:02 -3.862647 1.8695 BFGS: 8 16:21:02 -4.069230 1.7494 BFGS: 9 16:21:02 -4.271526 1.7227 BFGS: 10 16:21:02 -4.469641 1.7169 BFGS: 11 16:21:02 -4.663605 1.7055 BFGS: 12 16:21:02 -4.853406 1.6891 BFGS: 13 16:21:02 -5.039014 1.6686 BFGS: 14 16:21:02 -5.220388 1.6446 BFGS: 15 16:21:02 -5.397492 1.6178 BFGS: 16 16:21:02 -5.570296 1.5888 BFGS: 17 16:21:02 -5.738783 1.5582 BFGS: 18 16:21:02 -5.902948 1.5263 BFGS: 19 16:21:02 -6.062797 1.4934 BFGS: 20 16:21:02 -6.218352 1.4599 BFGS: 21 16:21:02 -6.369642 1.4260 BFGS: 22 16:21:02 -6.516709 1.3918 BFGS: 23 16:21:02 -6.659598 1.3576 BFGS: 24 16:21:02 -6.798316 1.3232 BFGS: 25 16:21:02 -6.932957 1.2890 BFGS: 26 16:21:02 -7.063693 1.2552 BFGS: 27 16:21:02 -7.190508 1.2217 BFGS: 28 16:21:02 -7.313415 1.1865 BFGS: 29 16:21:02 -7.432181 1.1529 BFGS: 30 16:21:02 -7.547659 1.1240 BFGS: 31 16:21:02 -7.659502 1.0931 BFGS: 32 16:21:02 -7.767792 1.0620 BFGS: 33 16:21:02 -7.872605 1.0312 BFGS: 34 16:21:02 -7.974016 1.0008 BFGS: 35 16:21:02 -8.072097 0.9709 BFGS: 36 16:21:02 -8.166920 0.9415 BFGS: 37 16:21:02 -8.258557 0.9126 BFGS: 38 16:21:02 -8.347077 0.8842 BFGS: 39 16:21:02 -8.432550 0.8564 BFGS: 40 16:21:02 -8.515043 0.8290 BFGS: 41 16:21:02 -8.594624 0.8022 BFGS: 42 16:21:02 -8.671360 0.7759 BFGS: 43 16:21:02 -8.745316 0.7501 BFGS: 44 16:21:02 -8.816558 0.7248 BFGS: 45 16:21:02 -8.885152 0.7001 BFGS: 46 16:21:02 -8.951160 0.6759 BFGS: 47 16:21:02 -9.014668 0.6523 BFGS: 48 16:21:02 -9.076856 0.6389 BFGS: 49 16:21:02 -9.142400 0.6167 BFGS: 50 16:21:02 -9.202711 0.5709 BFGS: 51 16:21:02 -9.256939 0.6035 BFGS: 52 16:21:02 -9.328180 1.0366 BFGS: 53 16:21:02 -9.407290 0.4094 BFGS: 54 16:21:02 -9.452627 0.4995 BFGS: 55 16:21:02 -9.501646 0.6851 BFGS: 56 16:21:02 -9.601961 1.5187 BFGS: 57 16:21:02 -9.658386 0.4319 BFGS: 58 16:21:02 -9.673276 0.4318 BFGS: 59 16:21:02 -9.706626 0.4216 BFGS: 60 16:21:02 -9.738403 0.4093 BFGS: 61 16:21:02 -9.768667 0.3965 BFGS: 62 16:21:02 -9.797477 0.3835 BFGS: 63 16:21:02 -9.824889 0.3705 BFGS: 64 16:21:02 -9.850960 0.3578 BFGS: 65 16:21:02 -9.875744 0.3452 BFGS: 66 16:21:02 -9.899293 0.3328 BFGS: 67 16:21:02 -9.921659 0.3441 BFGS: 68 16:21:02 -9.942891 0.3565 BFGS: 69 16:21:02 -9.963036 0.3672 BFGS: 70 16:21:02 -9.982140 0.3763 BFGS: 71 16:21:02 -10.000247 0.3839 BFGS: 72 16:21:02 -10.017401 0.3901 BFGS: 73 16:21:02 -10.033643 0.3950 BFGS: 74 16:21:02 -10.049012 0.3987 BFGS: 75 16:21:02 -10.063547 0.4012 BFGS: 76 16:21:02 -10.077285 0.4027 BFGS: 77 16:21:02 -10.090262 0.4032 BFGS: 78 16:21:02 -10.102513 0.4027 BFGS: 79 16:21:02 -10.114070 0.4014 BFGS: 80 16:21:02 -10.124967 0.3994 BFGS: 81 16:21:02 -10.135233 0.3965 BFGS: 82 16:21:02 -10.144898 0.3930 BFGS: 83 16:21:02 -10.153990 0.3889 BFGS: 84 16:21:02 -10.162538 0.3842 BFGS: 85 16:21:02 -10.170568 0.3790 BFGS: 86 16:21:02 -10.178104 0.3733 BFGS: 87 16:21:02 -10.185171 0.3672 BFGS: 88 16:21:02 -10.191792 0.3607 BFGS: 89 16:21:02 -10.197990 0.3538 BFGS: 90 16:21:02 -10.203785 0.3465 BFGS: 91 16:21:02 -10.209200 0.3390 BFGS: 92 16:21:02 -10.214252 0.3312 BFGS: 93 16:21:02 -10.218962 0.3232 BFGS: 94 16:21:02 -10.223346 0.3149 BFGS: 95 16:21:02 -10.227422 0.3064 BFGS: 96 16:21:02 -10.231207 0.2977 BFGS: 97 16:21:02 -10.234664 0.2983 BFGS: 98 16:21:02 -10.235482 0.4450 BFGS: 99 16:21:02 -10.236287 0.1459 BFGS: 100 16:21:02 -10.236593 0.0939 BFGS: 101 16:21:02 -10.238206 0.1719 BFGS: 102 16:21:02 -10.237972 0.3556 BFGS: 103 16:21:02 -10.239360 0.1887 BFGS: 104 16:21:02 -10.239479 0.0154 BFGS: 105 16:21:02 -10.239502 0.0119 BFGS: 106 16:21:02 -10.239510 0.0117 BFGS: 107 16:21:02 -10.239536 0.0155 BFGS: 108 16:21:02 -10.239588 0.0260 BFGS: 109 16:21:02 -10.239731 0.0411 BFGS: 110 16:21:02 -10.240102 0.0616 BFGS: 111 16:21:02 -10.240801 0.0750 BFGS: 112 16:21:02 -10.241492 0.0805 BFGS: 113 16:21:02 -10.242169 0.0834 BFGS: 114 16:21:02 -10.242833 0.0847 BFGS: 115 16:21:02 -10.243482 0.0846 BFGS: 116 16:21:02 -10.244115 0.0831 BFGS: 117 16:21:02 -10.244731 0.0802 BFGS: 118 16:21:02 -10.245331 0.0760 BFGS: 119 16:21:02 -10.245912 0.0705 BFGS: 120 16:21:02 -10.246474 0.0640 BFGS: 121 16:21:02 -10.247016 0.0565 BFGS: 122 16:21:02 -10.247538 0.0483 BFGS: 123 16:21:02 -10.248038 0.0398 BFGS: 124 16:21:02 -10.248515 0.0319 BFGS: 125 16:21:02 -10.248970 0.0300 BFGS: 126 16:21:02 -10.249401 0.0304 BFGS: 127 16:21:02 -10.249810 0.0308 BFGS: 128 16:21:02 -10.250194 0.0397 BFGS: 129 16:21:02 -10.250556 0.0504 BFGS: 130 16:21:02 -10.250896 0.0617 BFGS: 131 16:21:02 -10.251215 0.0729 BFGS: 132 16:21:02 -10.251515 0.0834 BFGS: 133 16:21:02 -10.251798 0.0928 BFGS: 134 16:21:02 -10.252068 0.1007 BFGS: 135 16:21:02 -10.252327 0.1066 BFGS: 136 16:21:02 -10.219285 2.1114 BFGS: 137 16:21:02 -10.252552 0.1447 BFGS: 138 16:21:02 -10.252736 0.0393 BFGS: 139 16:21:02 -10.253622 0.2653 BFGS: 140 16:21:02 -10.255687 0.3899 BFGS: 141 16:21:02 -10.257567 0.2337 BFGS: 142 16:21:02 -10.258965 0.0676 BFGS: 143 16:21:02 -10.259668 0.4076 BFGS: 144 16:21:02 -10.260072 0.4118 BFGS: 145 16:21:02 -10.260719 0.1550 BFGS: 146 16:21:02 -10.260811 0.2410 BFGS: 147 16:21:02 -10.260989 0.1285 BFGS: 148 16:21:02 -10.260939 0.1387 BFGS: 149 16:21:02 -10.261060 0.0884 BFGS: 150 16:21:02 -10.261098 0.0922 BFGS: 151 16:21:02 -10.263259 0.0656 BFGS: 152 16:21:02 -10.247355 1.9824 BFGS: 153 16:21:02 -10.263766 0.0274 BFGS: 154 16:21:02 -10.264127 0.0211 BFGS: 155 16:21:03 -10.265342 0.4345 BFGS: 156 16:21:03 -10.265563 0.3318 BFGS: 157 16:21:03 -10.265403 0.5126 BFGS: 158 16:21:03 -10.266208 0.0143 BFGS: 159 16:21:03 -10.266438 0.2429 BFGS: 160 16:21:03 -10.266611 0.2240 BFGS: 161 16:21:03 -10.266836 0.0368 BFGS: 162 16:21:03 -10.266875 0.1395 BFGS: 163 16:21:03 -10.266913 0.0193 BFGS: 164 16:21:03 -10.266926 0.0090 BFGS: 165 16:21:03 -10.266932 0.0195 BFGS: 166 16:21:03 -10.266942 0.0326 BFGS: 167 16:21:03 -10.266966 0.0500 BFGS: 168 16:21:03 -10.267028 0.0730 BFGS: 169 16:21:03 -10.267197 0.0941 BFGS: 170 16:21:03 -10.267578 0.1065 BFGS: 171 16:21:03 -10.268011 0.1231 BFGS: 172 16:21:03 -10.268475 0.0944 BFGS: 173 16:21:03 -10.268965 0.1132 BFGS: 174 16:21:03 -10.269459 0.0710 BFGS: 175 16:21:03 -10.269969 0.0574 BFGS: 176 16:21:03 -10.270489 0.0536 BFGS: 177 16:21:03 -10.271012 0.0591 BFGS: 178 16:21:03 -10.271538 0.0687 BFGS: 179 16:21:03 -10.272067 0.0787 BFGS: 180 16:21:03 -10.272599 0.0875 BFGS: 181 16:21:03 -10.273134 0.0949 BFGS: 182 16:21:03 -10.273671 0.1009 BFGS: 183 16:21:03 -10.130814 3.0688 BFGS: 184 16:21:03 -10.274044 0.0633 BFGS: 185 16:21:03 -10.274294 0.0766 BFGS: 186 16:21:03 -10.275101 0.3529 BFGS: 187 16:21:03 -10.275062 0.0519 BFGS: 188 16:21:03 -10.275146 0.0833 BFGS: 189 16:21:03 -10.275222 0.2435 BFGS: 190 16:21:03 -10.275233 0.1095 BFGS: 191 16:21:03 -10.275288 0.0977 BFGS: 192 16:21:03 -10.259000 2.0289 BFGS: 193 16:21:03 -10.275388 0.0521 BFGS: 194 16:21:03 -10.275463 0.0247 BFGS: 195 16:21:03 -10.273751 0.8133 BFGS: 196 16:21:03 -10.275625 0.0272 BFGS: 197 16:21:03 -10.275719 0.0622 BFGS: 198 16:21:03 -10.275192 0.4954 BFGS: 199 16:21:03 -10.275864 0.0931 BFGS: 200 16:21:03 -10.275918 0.1060 BFGS: 201 16:21:03 -10.276095 0.3043 BFGS: 202 16:21:03 -10.276171 0.1079 BFGS: 203 16:21:03 -10.276213 0.0454 BFGS: 204 16:21:03 -10.276248 0.0210 BFGS: 205 16:21:03 -10.276252 0.0108 BFGS: 206 16:21:03 -10.276253 0.0097 BFGS: 207 16:21:03 -10.276253 0.0096 BFGS: 208 16:21:03 -10.276252 0.0337 BFGS: 209 16:21:03 -10.276254 0.0096 BFGS: 210 16:21:03 -10.276255 0.0096 BFGS: 211 16:21:03 -10.186260 2.6010 BFGS: 212 16:21:03 -10.276255 0.0122 BFGS: 213 16:21:03 -10.276254 0.0096 BFGS: 214 16:21:03 -10.276255 0.0096 BFGS: 215 16:21:03 -10.267144 1.6479 BFGS: 216 16:21:03 -10.276256 0.0009 BFGS: 217 16:21:03 -10.276256 0.0004 BFGS: 218 16:21:03 -10.276256 0.0001 BFGS: 219 16:21:03 -10.276256 0.0000 BFGS: 220 16:21:03 -10.276256 0.0000 BFGS: 221 16:21:03 -10.276256 0.0000 BFGS: 222 16:21:03 -10.276256 0.0000 BFGS: 223 16:21:03 -10.276256 0.0000 BFGS: 224 16:21:03 -10.276256 0.0000 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.