element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: MEAM_LAMMPS_WeiZhouLi_2019_BeO__MO_344044439515_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 15:57:01 -5.981842 6.6703 BFGS: 1 15:57:01 -6.311647 7.7039 BFGS: 2 15:57:01 -7.041487 3.1324 BFGS: 3 15:57:01 -7.365587 3.0134 BFGS: 4 15:57:01 -7.683035 2.8974 BFGS: 5 15:57:01 -7.990473 2.7854 BFGS: 6 15:57:01 -8.286924 2.6775 BFGS: 7 15:57:01 -8.572358 2.5736 BFGS: 8 15:57:01 -8.847061 2.4736 BFGS: 9 15:57:01 -9.111404 2.3773 BFGS: 10 15:57:01 -9.365772 2.2846 BFGS: 11 15:57:01 -9.610543 2.1954 BFGS: 12 15:57:01 -9.846081 2.1094 BFGS: 13 15:57:01 -10.072583 2.0227 BFGS: 14 15:57:01 -10.289483 1.9336 BFGS: 15 15:57:01 -10.498692 1.8713 BFGS: 16 15:57:01 -10.700714 1.7973 BFGS: 17 15:57:01 -10.895105 1.7260 BFGS: 18 15:57:01 -11.082134 1.6574 BFGS: 19 15:57:01 -11.262068 1.5913 BFGS: 20 15:57:01 -11.435162 1.5276 BFGS: 21 15:57:01 -11.601662 1.4662 BFGS: 22 15:57:01 -11.761802 1.4071 BFGS: 23 15:57:01 -11.915810 1.3502 BFGS: 24 15:57:01 -12.063904 1.2954 BFGS: 25 15:57:01 -12.206292 1.2426 BFGS: 26 15:57:01 -12.343178 1.1918 BFGS: 27 15:57:01 -12.474754 1.1428 BFGS: 28 15:57:01 -12.601209 1.0957 BFGS: 29 15:57:01 -12.722723 1.0504 BFGS: 30 15:57:01 -12.839471 1.0067 BFGS: 31 15:57:01 -12.951621 0.9647 BFGS: 32 15:57:01 -13.059335 0.9243 BFGS: 33 15:57:01 -13.162772 0.8854 BFGS: 34 15:57:01 -13.262082 0.8481 BFGS: 35 15:57:01 -13.357414 0.8121 BFGS: 36 15:57:01 -13.448909 0.7775 BFGS: 37 15:57:01 -13.536705 0.7443 BFGS: 38 15:57:01 -13.620935 0.7124 BFGS: 39 15:57:01 -13.701729 0.6817 BFGS: 40 15:57:01 -13.779210 0.6522 BFGS: 41 15:57:01 -13.853501 0.6239 BFGS: 42 15:57:01 -13.924717 0.5967 BFGS: 43 15:57:01 -13.992972 0.5706 BFGS: 44 15:57:01 -14.058376 0.5456 BFGS: 45 15:57:01 -14.121034 0.5215 BFGS: 46 15:57:01 -14.181051 0.4984 BFGS: 47 15:57:01 -14.238524 0.4763 BFGS: 48 15:57:01 -14.293550 0.4551 BFGS: 49 15:57:01 -14.346222 0.4347 BFGS: 50 15:57:01 -14.396630 0.4152 BFGS: 51 15:57:01 -14.444861 0.3964 BFGS: 52 15:57:01 -14.490999 0.3785 BFGS: 53 15:57:01 -14.535126 0.3613 BFGS: 54 15:57:01 -14.577320 0.3448 BFGS: 55 15:57:01 -14.618428 0.3615 BFGS: 56 15:57:01 -14.668965 0.5581 BFGS: 57 15:57:01 -14.741357 0.6730 BFGS: 58 15:57:01 -14.783650 0.2611 BFGS: 59 15:57:01 -14.808158 0.2566 BFGS: 60 15:57:01 -14.856102 0.7942 BFGS: 61 15:57:01 -15.023308 2.5571 BFGS: 62 15:57:01 -15.259956 0.2477 BFGS: 63 15:57:01 -15.261290 0.2382 BFGS: 64 15:57:01 -15.263147 0.2300 BFGS: 65 15:57:01 -15.275170 0.1988 BFGS: 66 15:57:01 -15.286506 0.1829 BFGS: 67 15:57:01 -15.297198 0.1752 BFGS: 68 15:57:01 -15.307262 0.1718 BFGS: 69 15:57:01 -15.316716 0.1705 BFGS: 70 15:57:01 -15.325584 0.1701 BFGS: 71 15:57:01 -15.333890 0.1698 BFGS: 72 15:57:01 -15.341663 0.1693 BFGS: 73 15:57:01 -15.348929 0.1684 BFGS: 74 15:57:01 -15.355714 0.1671 BFGS: 75 15:57:01 -15.362042 0.1652 BFGS: 76 15:57:01 -15.367939 0.1665 BFGS: 77 15:57:01 -15.373425 0.1818 BFGS: 78 15:57:01 -15.378523 0.1949 BFGS: 79 15:57:01 -15.383252 0.2057 BFGS: 80 15:57:01 -15.387633 0.2143 BFGS: 81 15:57:01 -15.391682 0.2207 BFGS: 82 15:57:01 -15.395418 0.2251 BFGS: 83 15:57:01 -15.398855 0.2274 BFGS: 84 15:57:01 -15.402011 0.2278 BFGS: 85 15:57:01 -15.403285 0.3247 BFGS: 86 15:57:01 -15.403624 0.0723 BFGS: 87 15:57:01 -15.404092 0.0405 BFGS: 88 15:57:01 -15.404137 0.0180 BFGS: 89 15:57:01 -15.404209 0.0125 BFGS: 90 15:57:01 -15.404214 0.0092 BFGS: 91 15:57:01 -15.404223 0.0101 BFGS: 92 15:57:01 -15.404242 0.0111 BFGS: 93 15:57:01 -15.404299 0.0170 BFGS: 94 15:57:01 -15.404445 0.0364 BFGS: 95 15:57:01 -15.404858 0.0746 BFGS: 96 15:57:01 -15.405556 0.1111 BFGS: 97 15:57:01 -15.406335 0.1345 BFGS: 98 15:57:01 -15.407181 0.1505 BFGS: 99 15:57:01 -15.408075 0.1619 BFGS: 100 15:57:01 -15.409006 0.1703 BFGS: 101 15:57:01 -15.409963 0.1764 BFGS: 102 15:57:01 -15.410940 0.1808 BFGS: 103 15:57:01 -15.411933 0.1839 BFGS: 104 15:57:01 -15.334306 2.7343 BFGS: 105 15:57:01 -15.412655 0.1587 BFGS: 106 15:57:01 -15.413073 0.1192 BFGS: 107 15:57:01 -15.413803 0.0194 BFGS: 108 15:57:01 -15.413835 0.0113 BFGS: 109 15:57:01 -15.413845 0.0101 BFGS: 110 15:57:01 -15.413853 0.0095 BFGS: 111 15:57:01 -15.413878 0.0166 BFGS: 112 15:57:01 -15.413938 0.0318 BFGS: 113 15:57:01 -15.414096 0.0539 BFGS: 114 15:57:01 -15.262691 2.9686 BFGS: 115 15:57:01 -15.414172 0.0423 BFGS: 116 15:57:01 -15.414225 0.0346 BFGS: 117 15:57:01 -15.414307 0.0123 BFGS: 118 15:57:01 -15.414319 0.0103 BFGS: 119 15:57:01 -15.414322 0.0104 BFGS: 120 15:57:01 -15.326965 2.8161 BFGS: 121 15:57:01 -15.414324 0.0104 BFGS: 122 15:57:01 -15.414326 0.0104 BFGS: 123 15:57:01 -15.194342 2.7197 BFGS: 124 15:57:01 -15.414330 0.0104 BFGS: 125 15:57:01 -15.414334 0.0104 BFGS: 126 15:57:01 -15.192292 2.7098 BFGS: 127 15:57:01 -15.414338 0.0104 BFGS: 128 15:57:01 -15.414342 0.0104 BFGS: 129 15:57:01 -15.190228 2.6982 BFGS: 130 15:57:01 -15.414346 0.0104 BFGS: 131 15:57:01 -15.414350 0.0104 BFGS: 132 15:57:01 -15.188163 2.6858 BFGS: 133 15:57:01 -15.414354 0.0104 BFGS: 134 15:57:01 -15.414358 0.0104 BFGS: 135 15:57:01 -15.186098 2.6731 BFGS: 136 15:57:01 -15.414362 0.0104 BFGS: 137 15:57:01 -15.414366 0.0104 BFGS: 138 15:57:01 -15.184034 2.6603 BFGS: 139 15:57:01 -15.414370 0.0104 BFGS: 140 15:57:01 -15.414374 0.0104 BFGS: 141 15:57:01 -15.181970 2.6473 BFGS: 142 15:57:01 -15.414378 0.0104 BFGS: 143 15:57:01 -15.414382 0.0104 BFGS: 144 15:57:01 -15.179907 2.6342 BFGS: 145 15:57:01 -15.414380 0.0266 BFGS: 146 15:57:01 -15.414376 0.0104 BFGS: 147 15:57:01 -15.414379 0.0104 BFGS: 148 15:57:01 -15.180796 2.6400 BFGS: 149 15:57:01 -15.414383 0.0104 BFGS: 150 15:57:02 -15.414379 0.0326 BFGS: 151 15:57:02 -15.414383 0.0008 BFGS: 152 15:57:02 -15.414383 0.0000 BFGS: 153 15:57:02 -15.414383 0.0000 BFGS: 154 15:57:02 -15.414383 0.0000 BFGS: 155 15:57:02 -15.414383 0.0000 BFGS: 156 15:57:02 -15.414383 0.0000 BFGS: 157 15:57:02 -15.414383 0.0000 Minimization converged after 157 steps. Maximum force component: 1.837831723032943e-09 eV/Angstrom Maximum stress component: 6.82445107405956e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.35843754e-01] [4.72597431e-17 2.18432350e-16 4.64156246e-01] [6.66666667e-01 3.33333333e-01 8.69177087e-01] [6.66666667e-01 3.33333333e-01 7.97489579e-01] [3.33333333e-01 6.66666667e-01 2.02510421e-01] [3.33333333e-01 6.66666667e-01 1.30822913e-01]] cellpar = Cell([[5.499972029994081, 4.539513429970355e-17, 1.1483273399215004e-16], [-2.7499860149970403, 4.76311549807874, 9.153105132454641e-17], [4.608991534830588e-17, 1.338171483406601e-15, 16.787970311871092]]) forces = [[ 5.04562254e-27 1.46493839e-25 1.83783172e-09] [-5.04564891e-27 -1.46493820e-25 -1.83783172e-09] [ 5.04563761e-27 1.46493852e-25 1.83783172e-09] [-5.04559241e-27 -1.46493839e-25 -1.83783172e-09] [ 5.04562254e-27 1.46493852e-25 1.83783172e-09] [-5.04563761e-27 -1.46493826e-25 -1.83783172e-09]] stress = [ 6.82445107e-11 6.82445107e-11 -1.66685113e-11 -4.98940408e-27 1.36110121e-28 1.55172447e-26] energy per atom = -2.569063902657669 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 15:57:02 -3.379153 6.9667 BFGS: 1 15:57:02 -3.863338 7.4084 BFGS: 2 15:57:02 -4.712611 3.7879 BFGS: 3 15:57:02 -5.093582 3.6521 BFGS: 4 15:57:02 -5.468509 3.5198 BFGS: 5 15:57:02 -5.835433 3.3917 BFGS: 6 15:57:02 -6.192341 3.2678 BFGS: 7 15:57:02 -6.538123 3.1483 BFGS: 8 15:57:02 -6.872353 3.0329 BFGS: 9 15:57:02 -7.195009 2.9217 BFGS: 10 15:57:02 -7.506292 2.8144 BFGS: 11 15:57:02 -7.806507 2.7110 BFGS: 12 15:57:02 -8.096008 2.6113 BFGS: 13 15:57:02 -8.375161 2.5151 BFGS: 14 15:57:02 -8.644336 2.4224 BFGS: 15 15:57:02 -8.903888 2.3330 BFGS: 16 15:57:02 -9.154166 2.2467 BFGS: 17 15:57:02 -9.395502 2.1635 BFGS: 18 15:57:02 -9.628215 2.0832 BFGS: 19 15:57:02 -9.852592 2.0049 BFGS: 20 15:57:02 -10.068423 1.9219 BFGS: 21 15:57:02 -10.275566 1.8551 BFGS: 22 15:57:02 -10.476738 1.7903 BFGS: 23 15:57:02 -10.670772 1.7230 BFGS: 24 15:57:02 -10.857840 1.6581 BFGS: 25 15:57:03 -11.038178 1.5955 BFGS: 26 15:57:03 -11.212012 1.5350 BFGS: 27 15:57:03 -11.379562 1.4766 BFGS: 28 15:57:03 -11.541039 1.4203 BFGS: 29 15:57:03 -11.696645 1.3659 BFGS: 30 15:57:03 -11.846578 1.3135 BFGS: 31 15:57:03 -11.991026 1.2628 BFGS: 32 15:57:03 -12.130172 1.2140 BFGS: 33 15:57:03 -12.264192 1.1668 BFGS: 34 15:57:03 -12.393257 1.1213 BFGS: 35 15:57:03 -12.517530 1.0775 BFGS: 36 15:57:03 -12.637172 1.0351 BFGS: 37 15:57:03 -12.752336 0.9943 BFGS: 38 15:57:03 -12.863173 0.9550 BFGS: 39 15:57:03 -12.969826 0.9170 BFGS: 40 15:57:03 -13.072436 0.8804 BFGS: 41 15:57:03 -13.171138 0.8452 BFGS: 42 15:57:03 -13.266066 0.8112 BFGS: 43 15:57:03 -13.357346 0.7785 BFGS: 44 15:57:03 -13.445102 0.7469 BFGS: 45 15:57:03 -13.529456 0.7166 BFGS: 46 15:57:03 -13.610523 0.6873 BFGS: 47 15:57:03 -13.688417 0.6591 BFGS: 48 15:57:03 -13.763248 0.6320 BFGS: 49 15:57:03 -13.835123 0.6059 BFGS: 50 15:57:03 -13.904145 0.5808 BFGS: 51 15:57:03 -13.970414 0.5567 BFGS: 52 15:57:03 -14.034029 0.5334 BFGS: 53 15:57:03 -14.095083 0.5111 BFGS: 54 15:57:03 -14.153669 0.4896 BFGS: 55 15:57:03 -14.209874 0.4689 BFGS: 56 15:57:03 -14.263786 0.4491 BFGS: 57 15:57:03 -14.315487 0.4300 BFGS: 58 15:57:03 -14.365059 0.4116 BFGS: 59 15:57:03 -14.412579 0.3940 BFGS: 60 15:57:03 -14.458125 0.3771 BFGS: 61 15:57:03 -14.501768 0.3608 BFGS: 62 15:57:03 -14.543581 0.3452 BFGS: 63 15:57:03 -14.583632 0.3302 BFGS: 64 15:57:03 -14.621988 0.3159 BFGS: 65 15:57:03 -14.659861 0.3431 BFGS: 66 15:57:03 -14.707637 0.5298 BFGS: 67 15:57:03 -14.774982 0.6272 BFGS: 68 15:57:03 -14.814737 0.2410 BFGS: 69 15:57:03 -14.836510 0.2330 BFGS: 70 15:57:03 -14.874016 0.5614 BFGS: 71 15:57:03 -14.998030 2.0084 BFGS: 72 15:57:03 -15.252324 2.1667 BFGS: 73 15:57:03 -15.297235 0.1662 BFGS: 74 15:57:03 -15.297872 0.1838 BFGS: 75 15:57:03 -15.305284 0.5483 BFGS: 76 15:57:03 -15.310990 0.8786 BFGS: 77 15:57:03 -15.317123 1.0623 BFGS: 78 15:57:03 -15.323844 1.1584 BFGS: 79 15:57:03 -15.330998 1.1955 BFGS: 80 15:57:03 -15.338391 1.1902 BFGS: 81 15:57:03 -15.345826 1.1544 BFGS: 82 15:57:03 -15.353121 1.0979 BFGS: 83 15:57:03 -15.360122 1.0289 BFGS: 84 15:57:03 -15.366727 0.9544 BFGS: 85 15:57:03 -15.372877 0.8793 BFGS: 86 15:57:03 -15.378555 0.8069 BFGS: 87 15:57:03 -15.383770 0.7390 BFGS: 88 15:57:03 -15.388545 0.6762 BFGS: 89 15:57:03 -15.392911 0.6188 BFGS: 90 15:57:03 -15.396897 0.5663 BFGS: 91 15:57:03 -15.400535 0.5183 BFGS: 92 15:57:03 -15.403849 0.4744 BFGS: 93 15:57:03 -15.406310 0.4781 BFGS: 94 15:57:03 -15.407642 0.0865 BFGS: 95 15:57:03 -15.407506 0.0402 BFGS: 96 15:57:03 -15.407733 0.0156 BFGS: 97 15:57:03 -15.407740 0.0090 BFGS: 98 15:57:03 -15.407748 0.0103 BFGS: 99 15:57:03 -15.407772 0.0254 BFGS: 100 15:57:03 -15.407833 0.0509 BFGS: 101 15:57:03 -15.408000 0.0965 BFGS: 102 15:57:03 -15.408460 0.1803 BFGS: 103 15:57:03 -15.409117 0.2491 BFGS: 104 15:57:03 -15.409860 0.2953 BFGS: 105 15:57:03 -15.410670 0.3275 BFGS: 106 15:57:03 -15.411528 0.3503 BFGS: 107 15:57:03 -15.412420 0.3666 BFGS: 108 15:57:03 -15.316699 2.6898 BFGS: 109 15:57:03 -15.413098 0.2792 BFGS: 110 15:57:03 -15.413449 0.2007 BFGS: 111 15:57:03 -15.413934 0.0144 BFGS: 112 15:57:03 -15.413958 0.0103 BFGS: 113 15:57:03 -15.413965 0.0095 BFGS: 114 15:57:03 -15.413974 0.0088 BFGS: 115 15:57:03 -15.414000 0.0143 BFGS: 116 15:57:03 -15.414064 0.0238 BFGS: 117 15:57:03 -15.411539 0.6892 BFGS: 118 15:57:03 -15.414097 0.0178 BFGS: 119 15:57:03 -15.414118 0.0139 BFGS: 120 15:57:03 -15.414159 0.0108 BFGS: 121 15:57:03 -15.414165 0.0105 BFGS: 122 15:57:03 -15.414220 0.0086 BFGS: 123 15:57:03 -15.413867 0.2984 BFGS: 124 15:57:03 -15.414229 0.0091 BFGS: 125 15:57:03 -15.414236 0.0093 BFGS: 126 15:57:03 -15.414300 0.0135 BFGS: 127 15:57:03 -15.414278 0.1016 BFGS: 128 15:57:03 -15.414326 0.0113 BFGS: 129 15:57:03 -15.414336 0.0106 BFGS: 130 15:57:03 -15.414355 0.0091 BFGS: 131 15:57:03 -15.414371 0.0083 BFGS: 132 15:57:03 -15.409786 0.8851 BFGS: 133 15:57:03 -15.414377 0.0088 BFGS: 134 15:57:03 -15.414380 0.0091 BFGS: 135 15:57:03 -15.414377 0.0350 BFGS: 136 15:57:03 -15.414383 0.0012 BFGS: 137 15:57:03 -15.414383 0.0008 BFGS: 138 15:57:03 -15.414383 0.0000 BFGS: 139 15:57:03 -15.414383 0.0000 BFGS: 140 15:57:03 -15.414383 0.0000 Minimization converged after 140 steps. Maximum force component: 1.4476413702040151e-11 eV/Angstrom Maximum stress component: 5.372202199700833e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.35843754e-01] [0.00000000e+00 7.44511949e-17 4.64156246e-01] [6.66666667e-01 3.33333333e-01 8.69177087e-01] [6.66666667e-01 3.33333333e-01 7.97489579e-01] [3.33333333e-01 6.66666667e-01 2.02510421e-01] [3.33333333e-01 6.66666667e-01 1.30822913e-01]] cellpar = Cell([[5.499972029985183, -6.420172681194566e-17, 2.0874212092134206e-16], [-2.7499860149925914, 4.763115498071037, 2.3733766287927624e-16], [5.0895152547129105e-17, 1.5832312795816511e-15, 16.78797031199207]]) forces = [[-4.38722704e-29 -1.36524723e-27 -1.44764137e-11] [ 4.38911016e-29 1.36525376e-27 1.44764137e-11] [-4.38572054e-29 -1.36523419e-27 -1.44764137e-11] [ 4.38798029e-29 1.36524723e-27 1.44764137e-11] [-4.38722704e-29 -1.36524723e-27 -1.44764137e-11] [ 4.38873354e-29 1.36523419e-27 1.44764137e-11]] stress = [ 5.37220220e-13 5.37220220e-13 2.58397157e-13 -5.49092420e-29 -6.48528921e-30 6.09072988e-29] energy per atom = -2.56906390265767 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0