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_001 ==== 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 15:16:58 -5.981842 6.670344 BFGS: 1 15:16:59 -6.311647 7.703909 BFGS: 2 15:16:59 -7.041487 3.132412 BFGS: 3 15:16:59 -7.365587 3.013357 BFGS: 4 15:16:59 -7.683035 2.897414 BFGS: 5 15:16:59 -7.990473 2.785412 BFGS: 6 15:16:59 -8.286924 2.677493 BFGS: 7 15:16:59 -8.572358 2.573591 BFGS: 8 15:16:59 -8.847061 2.473576 BFGS: 9 15:16:59 -9.111404 2.377299 BFGS: 10 15:17:00 -9.365772 2.284614 BFGS: 11 15:17:00 -9.610543 2.195376 BFGS: 12 15:17:00 -9.846081 2.109430 BFGS: 13 15:17:00 -10.072583 2.022739 BFGS: 14 15:17:00 -10.289483 1.933590 BFGS: 15 15:17:00 -10.498692 1.871285 BFGS: 16 15:17:00 -10.700714 1.797307 BFGS: 17 15:17:00 -10.895105 1.726044 BFGS: 18 15:17:00 -11.082134 1.657397 BFGS: 19 15:17:01 -11.262068 1.591269 BFGS: 20 15:17:01 -11.435162 1.527571 BFGS: 21 15:17:01 -11.601662 1.466214 BFGS: 22 15:17:01 -11.761802 1.407114 BFGS: 23 15:17:01 -11.915810 1.350193 BFGS: 24 15:17:01 -12.063904 1.295374 BFGS: 25 15:17:01 -12.206292 1.242584 BFGS: 26 15:17:01 -12.343178 1.191752 BFGS: 27 15:17:02 -12.474754 1.142812 BFGS: 28 15:17:02 -12.601209 1.095699 BFGS: 29 15:17:02 -12.722723 1.050351 BFGS: 30 15:17:02 -12.839471 1.006707 BFGS: 31 15:17:02 -12.951621 0.964711 BFGS: 32 15:17:02 -13.059335 0.924306 BFGS: 33 15:17:02 -13.162772 0.885438 BFGS: 34 15:17:02 -13.262082 0.848056 BFGS: 35 15:17:02 -13.357414 0.812109 BFGS: 36 15:17:02 -13.448909 0.777548 BFGS: 37 15:17:03 -13.536705 0.744325 BFGS: 38 15:17:03 -13.620935 0.712396 BFGS: 39 15:17:03 -13.701729 0.681715 BFGS: 40 15:17:03 -13.779210 0.652240 BFGS: 41 15:17:03 -13.853501 0.623928 BFGS: 42 15:17:03 -13.924717 0.596738 BFGS: 43 15:17:03 -13.992972 0.570633 BFGS: 44 15:17:03 -14.058376 0.545572 BFGS: 45 15:17:03 -14.121034 0.521520 BFGS: 46 15:17:03 -14.181051 0.498440 BFGS: 47 15:17:04 -14.238524 0.476297 BFGS: 48 15:17:04 -14.293550 0.455057 BFGS: 49 15:17:04 -14.346222 0.434687 BFGS: 50 15:17:04 -14.396630 0.415156 BFGS: 51 15:17:04 -14.444861 0.396432 BFGS: 52 15:17:04 -14.490999 0.378486 BFGS: 53 15:17:04 -14.535126 0.361288 BFGS: 54 15:17:04 -14.577320 0.344810 BFGS: 55 15:17:04 -14.618428 0.361548 BFGS: 56 15:17:05 -14.668965 0.558054 BFGS: 57 15:17:05 -14.741357 0.673048 BFGS: 58 15:17:05 -14.783650 0.261062 BFGS: 59 15:17:05 -14.808158 0.256576 BFGS: 60 15:17:05 -14.856102 0.794229 BFGS: 61 15:17:05 -15.023308 2.557058 BFGS: 62 15:17:05 -15.259956 0.247691 BFGS: 63 15:17:05 -15.261290 0.238227 BFGS: 64 15:17:05 -15.263147 0.230036 BFGS: 65 15:17:06 -15.275170 0.198836 BFGS: 66 15:17:06 -15.286506 0.182880 BFGS: 67 15:17:06 -15.297198 0.175198 BFGS: 68 15:17:06 -15.307262 0.171829 BFGS: 69 15:17:06 -15.316716 0.170534 BFGS: 70 15:17:06 -15.325584 0.170075 BFGS: 71 15:17:06 -15.333890 0.169781 BFGS: 72 15:17:06 -15.341663 0.169293 BFGS: 73 15:17:06 -15.348929 0.168426 BFGS: 74 15:17:06 -15.355714 0.167088 BFGS: 75 15:17:07 -15.362042 0.165241 BFGS: 76 15:17:07 -15.367939 0.166468 BFGS: 77 15:17:07 -15.373425 0.181815 BFGS: 78 15:17:07 -15.378523 0.194879 BFGS: 79 15:17:07 -15.383252 0.205686 BFGS: 80 15:17:07 -15.387633 0.214282 BFGS: 81 15:17:07 -15.391682 0.220723 BFGS: 82 15:17:07 -15.395418 0.225078 BFGS: 83 15:17:07 -15.398855 0.227424 BFGS: 84 15:17:07 -15.402011 0.227847 BFGS: 85 15:17:08 -15.403285 0.324672 BFGS: 86 15:17:08 -15.403624 0.072283 BFGS: 87 15:17:08 -15.404092 0.040463 BFGS: 88 15:17:08 -15.404137 0.017999 BFGS: 89 15:17:08 -15.404209 0.012466 BFGS: 90 15:17:08 -15.404214 0.009225 BFGS: 91 15:17:08 -15.404223 0.010055 BFGS: 92 15:17:08 -15.404242 0.011114 BFGS: 93 15:17:08 -15.404299 0.016958 BFGS: 94 15:17:08 -15.404445 0.036360 BFGS: 95 15:17:09 -15.404858 0.074610 BFGS: 96 15:17:09 -15.405556 0.111068 BFGS: 97 15:17:09 -15.406335 0.134464 BFGS: 98 15:17:09 -15.407181 0.150479 BFGS: 99 15:17:09 -15.408075 0.161913 BFGS: 100 15:17:09 -15.409006 0.170254 BFGS: 101 15:17:09 -15.409963 0.176366 BFGS: 102 15:17:09 -15.410940 0.180795 BFGS: 103 15:17:09 -15.411933 0.183915 BFGS: 104 15:17:09 -15.334306 2.734305 BFGS: 105 15:17:10 -15.412655 0.158705 BFGS: 106 15:17:10 -15.413073 0.119239 BFGS: 107 15:17:10 -15.413803 0.019424 BFGS: 108 15:17:10 -15.413835 0.011265 BFGS: 109 15:17:10 -15.413845 0.010142 BFGS: 110 15:17:10 -15.413853 0.009511 BFGS: 111 15:17:10 -15.413878 0.016554 BFGS: 112 15:17:10 -15.413938 0.031762 BFGS: 113 15:17:10 -15.414096 0.053879 BFGS: 114 15:17:11 -15.262691 2.968600 BFGS: 115 15:17:11 -15.414172 0.042290 BFGS: 116 15:17:11 -15.414225 0.034611 BFGS: 117 15:17:11 -15.414307 0.012326 BFGS: 118 15:17:11 -15.414319 0.010327 BFGS: 119 15:17:11 -15.414322 0.010401 BFGS: 120 15:17:11 -15.326965 2.816102 BFGS: 121 15:17:11 -15.414324 0.010416 BFGS: 122 15:17:11 -15.414326 0.010421 BFGS: 123 15:17:12 -15.194342 2.719663 BFGS: 124 15:17:12 -15.414330 0.010419 BFGS: 125 15:17:12 -15.414334 0.010418 BFGS: 126 15:17:12 -15.192292 2.709768 BFGS: 127 15:17:12 -15.414338 0.010412 BFGS: 128 15:17:12 -15.414342 0.010409 BFGS: 129 15:17:12 -15.190228 2.698169 BFGS: 130 15:17:12 -15.414346 0.010406 BFGS: 131 15:17:13 -15.414350 0.010404 BFGS: 132 15:17:13 -15.188163 2.685781 BFGS: 133 15:17:13 -15.414354 0.010402 BFGS: 134 15:17:13 -15.414358 0.010402 BFGS: 135 15:17:13 -15.186098 2.673091 BFGS: 136 15:17:13 -15.414362 0.010401 BFGS: 137 15:17:13 -15.414366 0.010401 BFGS: 138 15:17:13 -15.184034 2.660258 BFGS: 139 15:17:13 -15.414370 0.010402 BFGS: 140 15:17:14 -15.414374 0.010402 BFGS: 141 15:17:14 -15.181970 2.647297 BFGS: 142 15:17:14 -15.414378 0.010402 BFGS: 143 15:17:14 -15.414382 0.010402 BFGS: 144 15:17:14 -15.179907 2.634162 BFGS: 145 15:17:14 -15.414380 0.026602 BFGS: 146 15:17:14 -15.414376 0.010404 BFGS: 147 15:17:14 -15.414379 0.010403 BFGS: 148 15:17:14 -15.180796 2.639963 BFGS: 149 15:17:15 -15.414383 0.010403 BFGS: 150 15:17:15 -15.414379 0.032560 BFGS: 151 15:17:15 -15.414383 0.000757 BFGS: 152 15:17:15 -15.414383 0.000003 BFGS: 153 15:17:15 -15.414383 0.000002 BFGS: 154 15:17:15 -15.414383 0.000001 BFGS: 155 15:17:15 -15.414383 0.000000 BFGS: 156 15:17:15 -15.414383 0.000000 BFGS: 157 15:17:16 -15.414383 0.000000 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 15:17:24 -3.379153 6.966715 BFGS: 1 15:17:24 -3.863338 7.408367 BFGS: 2 15:17:24 -4.712611 3.787906 BFGS: 3 15:17:24 -5.093582 3.652093 BFGS: 4 15:17:24 -5.468509 3.519807 BFGS: 5 15:17:25 -5.835433 3.391667 BFGS: 6 15:17:25 -6.192341 3.267819 BFGS: 7 15:17:25 -6.538123 3.148259 BFGS: 8 15:17:25 -6.872353 3.032916 BFGS: 9 15:17:25 -7.195009 2.921679 BFGS: 10 15:17:25 -7.506292 2.814422 BFGS: 11 15:17:25 -7.806507 2.711005 BFGS: 12 15:17:25 -8.096008 2.611291 BFGS: 13 15:17:26 -8.375161 2.515139 BFGS: 14 15:17:26 -8.644336 2.422415 BFGS: 15 15:17:26 -8.903888 2.332985 BFGS: 16 15:17:26 -9.154166 2.246724 BFGS: 17 15:17:26 -9.395502 2.163510 BFGS: 18 15:17:26 -9.628215 2.083227 BFGS: 19 15:17:26 -9.852592 2.004888 BFGS: 20 15:17:27 -10.068423 1.921933 BFGS: 21 15:17:27 -10.275566 1.855073 BFGS: 22 15:17:27 -10.476738 1.790252 BFGS: 23 15:17:27 -10.670772 1.723013 BFGS: 24 15:17:27 -10.857840 1.658113 BFGS: 25 15:17:27 -11.038178 1.595468 BFGS: 26 15:17:27 -11.212012 1.535002 BFGS: 27 15:17:27 -11.379562 1.476638 BFGS: 28 15:17:28 -11.541039 1.420307 BFGS: 29 15:17:28 -11.696645 1.365938 BFGS: 30 15:17:28 -11.846578 1.313466 BFGS: 31 15:17:28 -11.991026 1.262829 BFGS: 32 15:17:28 -12.130172 1.213967 BFGS: 33 15:17:28 -12.264192 1.166821 BFGS: 34 15:17:28 -12.393257 1.121336 BFGS: 35 15:17:28 -12.517530 1.077459 BFGS: 36 15:17:28 -12.637172 1.035137 BFGS: 37 15:17:29 -12.752336 0.994322 BFGS: 38 15:17:29 -12.863173 0.954964 BFGS: 39 15:17:29 -12.969826 0.917019 BFGS: 40 15:17:29 -13.072436 0.880439 BFGS: 41 15:17:29 -13.171138 0.845183 BFGS: 42 15:17:29 -13.266066 0.811208 BFGS: 43 15:17:29 -13.357346 0.778472 BFGS: 44 15:17:29 -13.445102 0.746937 BFGS: 45 15:17:29 -13.529456 0.716562 BFGS: 46 15:17:30 -13.610523 0.687312 BFGS: 47 15:17:30 -13.688417 0.659149 BFGS: 48 15:17:30 -13.763248 0.632037 BFGS: 49 15:17:30 -13.835123 0.605943 BFGS: 50 15:17:30 -13.904145 0.580833 BFGS: 51 15:17:30 -13.970414 0.556673 BFGS: 52 15:17:30 -14.034029 0.533433 BFGS: 53 15:17:31 -14.095083 0.511082 BFGS: 54 15:17:31 -14.153669 0.489589 BFGS: 55 15:17:31 -14.209874 0.468925 BFGS: 56 15:17:31 -14.263786 0.449062 BFGS: 57 15:17:31 -14.315487 0.429972 BFGS: 58 15:17:31 -14.365059 0.411628 BFGS: 59 15:17:31 -14.412579 0.394005 BFGS: 60 15:17:32 -14.458125 0.377077 BFGS: 61 15:17:32 -14.501768 0.360818 BFGS: 62 15:17:32 -14.543581 0.345207 BFGS: 63 15:17:32 -14.583632 0.330218 BFGS: 64 15:17:32 -14.621988 0.315862 BFGS: 65 15:17:32 -14.659861 0.343109 BFGS: 66 15:17:32 -14.707637 0.529803 BFGS: 67 15:17:33 -14.774982 0.627235 BFGS: 68 15:17:33 -14.814737 0.240955 BFGS: 69 15:17:33 -14.836510 0.233028 BFGS: 70 15:17:33 -14.874016 0.561419 BFGS: 71 15:17:33 -14.998030 2.008412 BFGS: 72 15:17:33 -15.252324 2.166697 BFGS: 73 15:17:33 -15.297235 0.166178 BFGS: 74 15:17:33 -15.297872 0.183792 BFGS: 75 15:17:34 -15.305284 0.548344 BFGS: 76 15:17:34 -15.310990 0.878575 BFGS: 77 15:17:34 -15.317123 1.062338 BFGS: 78 15:17:34 -15.323844 1.158364 BFGS: 79 15:17:34 -15.330998 1.195477 BFGS: 80 15:17:34 -15.338391 1.190217 BFGS: 81 15:17:34 -15.345826 1.154408 BFGS: 82 15:17:35 -15.353121 1.097854 BFGS: 83 15:17:35 -15.360122 1.028932 BFGS: 84 15:17:35 -15.366727 0.954427 BFGS: 85 15:17:35 -15.372877 0.879333 BFGS: 86 15:17:35 -15.378555 0.806906 BFGS: 87 15:17:35 -15.383770 0.738954 BFGS: 88 15:17:35 -15.388545 0.676227 BFGS: 89 15:17:36 -15.392911 0.618779 BFGS: 90 15:17:36 -15.396897 0.566310 BFGS: 91 15:17:36 -15.400535 0.518346 BFGS: 92 15:17:36 -15.403849 0.474363 BFGS: 93 15:17:36 -15.406310 0.478149 BFGS: 94 15:17:36 -15.407642 0.086462 BFGS: 95 15:17:36 -15.407506 0.040173 BFGS: 96 15:17:37 -15.407733 0.015578 BFGS: 97 15:17:37 -15.407740 0.008955 BFGS: 98 15:17:37 -15.407748 0.010336 BFGS: 99 15:17:37 -15.407772 0.025386 BFGS: 100 15:17:37 -15.407833 0.050895 BFGS: 101 15:17:37 -15.408000 0.096458 BFGS: 102 15:17:37 -15.408460 0.180258 BFGS: 103 15:17:37 -15.409117 0.249078 BFGS: 104 15:17:38 -15.409860 0.295332 BFGS: 105 15:17:38 -15.410670 0.327493 BFGS: 106 15:17:38 -15.411528 0.350350 BFGS: 107 15:17:38 -15.412420 0.366645 BFGS: 108 15:17:38 -15.316699 2.689820 BFGS: 109 15:17:38 -15.413098 0.279166 BFGS: 110 15:17:38 -15.413449 0.200727 BFGS: 111 15:17:39 -15.413934 0.014431 BFGS: 112 15:17:39 -15.413958 0.010304 BFGS: 113 15:17:39 -15.413965 0.009528 BFGS: 114 15:17:39 -15.413974 0.008834 BFGS: 115 15:17:39 -15.414000 0.014325 BFGS: 116 15:17:39 -15.414064 0.023785 BFGS: 117 15:17:39 -15.411539 0.689175 BFGS: 118 15:17:40 -15.414097 0.017846 BFGS: 119 15:17:40 -15.414118 0.013939 BFGS: 120 15:17:40 -15.414159 0.010842 BFGS: 121 15:17:40 -15.414165 0.010458 BFGS: 122 15:17:40 -15.414220 0.008616 BFGS: 123 15:17:40 -15.413867 0.298428 BFGS: 124 15:17:40 -15.414229 0.009059 BFGS: 125 15:17:40 -15.414236 0.009322 BFGS: 126 15:17:41 -15.414300 0.013532 BFGS: 127 15:17:41 -15.414278 0.101567 BFGS: 128 15:17:41 -15.414326 0.011282 BFGS: 129 15:17:41 -15.414336 0.010624 BFGS: 130 15:17:41 -15.414355 0.009085 BFGS: 131 15:17:41 -15.414371 0.008305 BFGS: 132 15:17:41 -15.409786 0.885146 BFGS: 133 15:17:41 -15.414377 0.008750 BFGS: 134 15:17:42 -15.414380 0.009068 BFGS: 135 15:17:42 -15.414377 0.034961 BFGS: 136 15:17:42 -15.414383 0.001231 BFGS: 137 15:17:42 -15.414383 0.000793 BFGS: 138 15:17:42 -15.414383 0.000017 BFGS: 139 15:17:42 -15.414383 0.000001 BFGS: 140 15:17:42 -15.414383 0.000000 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