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: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_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 16:04:21 -15.179119 1.574721 BFGS: 1 16:04:21 -15.167286 1.938512 BFGS: 2 16:04:21 -15.235643 0.155582 BFGS: 3 16:04:21 -15.236370 0.086589 BFGS: 4 16:04:21 -15.236827 0.095526 BFGS: 5 16:04:21 -15.238433 0.184176 BFGS: 6 16:04:21 -15.241977 0.375563 BFGS: 7 16:04:21 -15.248482 0.567301 BFGS: 8 16:04:21 -15.255436 0.660246 BFGS: 9 16:04:21 -15.262911 0.691843 BFGS: 10 16:04:21 -15.270633 0.682470 BFGS: 11 16:04:21 -15.278277 0.646130 BFGS: 12 16:04:21 -15.285551 0.594135 BFGS: 13 16:04:21 -15.292253 0.535481 BFGS: 14 16:04:21 -15.298291 0.476564 BFGS: 15 16:04:22 -15.303659 0.421303 BFGS: 16 16:04:22 -15.308404 0.371667 BFGS: 17 16:04:22 -15.312590 0.328301 BFGS: 18 16:04:22 -15.316291 0.291056 BFGS: 19 16:04:22 -15.319569 0.259364 BFGS: 20 16:04:22 -15.322483 0.232489 BFGS: 21 16:04:22 -15.325080 0.209668 BFGS: 22 16:04:22 -15.327399 0.190198 BFGS: 23 16:04:22 -15.329476 0.173470 BFGS: 24 16:04:22 -15.331337 0.158976 BFGS: 25 16:04:22 -15.333008 0.146311 BFGS: 26 16:04:22 -15.334509 0.135150 BFGS: 27 16:04:22 -15.335858 0.125238 BFGS: 28 16:04:22 -15.337072 0.116372 BFGS: 29 16:04:22 -15.338164 0.108390 BFGS: 30 16:04:22 -15.339146 0.101163 BFGS: 31 16:04:22 -15.340031 0.094583 BFGS: 32 16:04:22 -15.340827 0.088563 BFGS: 33 16:04:23 -15.341544 0.083031 BFGS: 34 16:04:23 -15.342189 0.077927 BFGS: 35 16:04:23 -15.342770 0.073199 BFGS: 36 16:04:23 -15.343293 0.068804 BFGS: 37 16:04:23 -15.343765 0.064706 BFGS: 38 16:04:23 -15.344189 0.060874 BFGS: 39 16:04:23 -15.344571 0.057282 BFGS: 40 16:04:23 -15.344914 0.053906 BFGS: 41 16:04:23 -15.345224 0.050727 BFGS: 42 16:04:23 -15.345502 0.047729 BFGS: 43 16:04:23 -15.345753 0.044897 BFGS: 44 16:04:23 -15.345979 0.042219 BFGS: 45 16:04:23 -15.346182 0.039684 BFGS: 46 16:04:23 -15.346365 0.037282 BFGS: 47 16:04:23 -15.346530 0.035006 BFGS: 48 16:04:23 -15.346678 0.032848 BFGS: 49 16:04:23 -15.346811 0.030801 BFGS: 50 16:04:23 -15.346931 0.028860 BFGS: 51 16:04:23 -15.347039 0.027020 BFGS: 52 16:04:23 -15.347136 0.025277 BFGS: 53 16:04:23 -15.347223 0.023625 BFGS: 54 16:04:23 -15.347302 0.022062 BFGS: 55 16:04:23 -15.347372 0.020584 BFGS: 56 16:04:23 -15.347436 0.019186 BFGS: 57 16:04:23 -15.347493 0.017867 BFGS: 58 16:04:23 -15.347544 0.016620 BFGS: 59 16:04:23 -15.347590 0.015455 BFGS: 60 16:04:23 -15.347632 0.014325 BFGS: 61 16:04:23 -15.347669 0.013391 BFGS: 62 16:04:23 -15.347703 0.011981 BFGS: 63 16:04:23 -15.347732 0.013101 BFGS: 64 16:04:23 -15.347761 0.003694 BFGS: 65 16:04:23 -15.347782 0.016814 BFGS: 66 16:04:23 -15.347803 0.019318 BFGS: 67 16:04:23 -15.347822 0.020072 BFGS: 68 16:04:23 -15.347840 0.019676 BFGS: 69 16:04:23 -15.347856 0.018446 BFGS: 70 16:04:23 -15.347871 0.016829 BFGS: 71 16:04:23 -15.347885 0.015140 BFGS: 72 16:04:23 -15.347897 0.013488 BFGS: 73 16:04:23 -15.347907 0.011977 BFGS: 74 16:04:23 -15.347917 0.010536 BFGS: 75 16:04:23 -15.347925 0.009470 BFGS: 76 16:04:23 -15.347933 0.007539 BFGS: 77 16:04:23 -15.347939 0.011077 BFGS: 78 16:04:23 -15.347946 0.003705 BFGS: 79 16:04:24 -15.347951 0.010226 BFGS: 80 16:04:24 -15.347955 0.013048 BFGS: 81 16:04:24 -15.347960 0.013224 BFGS: 82 16:04:24 -15.347964 0.010649 BFGS: 83 16:04:24 -15.347968 0.008919 BFGS: 84 16:04:24 -15.347971 0.007034 BFGS: 85 16:04:24 -15.347974 0.007241 BFGS: 86 16:04:24 -15.347977 0.000519 BFGS: 87 16:04:24 -15.347979 0.007376 BFGS: 88 16:04:24 -15.347982 0.014477 BFGS: 89 16:04:24 -15.347989 0.009084 BFGS: 90 16:04:24 -15.347991 0.008947 BFGS: 91 16:04:24 -15.347991 0.001701 BFGS: 92 16:04:24 -15.347992 0.000556 BFGS: 93 16:04:24 -15.347992 0.001021 BFGS: 94 16:04:24 -15.347993 0.003214 BFGS: 95 16:04:24 -15.347993 0.009254 BFGS: 96 16:04:24 -15.347994 0.004125 BFGS: 97 16:04:24 -15.347994 0.002100 BFGS: 98 16:04:24 -15.347994 0.002337 BFGS: 99 16:04:24 -15.347995 0.005807 BFGS: 100 16:04:24 -15.347995 0.003881 BFGS: 101 16:04:24 -15.347996 0.003721 BFGS: 102 16:04:24 -15.347997 0.006667 BFGS: 103 16:04:24 -15.347998 0.015143 BFGS: 104 16:04:24 -15.348000 0.004394 BFGS: 105 16:04:24 -15.348000 0.000242 BFGS: 106 16:04:24 -15.348000 0.000093 BFGS: 107 16:04:24 -15.348000 0.000002 BFGS: 108 16:04:24 -15.348000 0.000000 Minimization converged after 108 steps. Maximum force component: 7.584081510951065e-12 eV/Angstrom Maximum stress component: 4.0800190845447505e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.32802589e-01] [4.72597431e-17 2.18432350e-16 4.67197411e-01] [6.66666667e-01 3.33333333e-01 8.66135922e-01] [6.66666667e-01 3.33333333e-01 8.00530744e-01] [3.33333333e-01 6.66666667e-01 1.99469256e-01] [3.33333333e-01 6.66666667e-01 1.33864078e-01]] cellpar = Cell([[6.499571894889596, 4.8616741103731035e-17, 1.211800419137124e-16], [-3.249785947444798, 5.628794374697751, 5.268962882400564e-17], [4.3858866697079485e-17, 1.354964414374838e-15, 18.443665291739556]]) forces = [[-1.80348762e-29 -5.57164772e-28 -7.58408151e-12] [ 1.80348762e-29 5.57164772e-28 7.58408151e-12] [-1.80348762e-29 -5.57164772e-28 -7.58408151e-12] [ 1.80348762e-29 5.57164772e-28 7.58408151e-12] [-1.80348762e-29 -5.57164772e-28 -7.58408151e-12] [ 1.80348762e-29 5.57164772e-28 7.58408151e-12]] stress = [ 1.91982945e-44 1.92330096e-44 4.08001908e-14 1.19180598e-30 -6.33986337e-32 -1.85192445e-48] energy per atom = -2.55799999008948 =============================================== ==== 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 16:04:27 -15.100327 1.587673 BFGS: 1 16:04:27 -15.088490 1.946218 BFGS: 2 16:04:27 -15.157874 0.160979 BFGS: 3 16:04:27 -15.159058 0.131097 BFGS: 4 16:04:27 -15.161038 0.213918 BFGS: 5 16:04:27 -15.165706 0.352991 BFGS: 6 16:04:27 -15.176733 0.685371 BFGS: 7 16:04:27 -15.188759 0.847136 BFGS: 8 16:04:27 -15.202004 0.903241 BFGS: 9 16:04:27 -15.215892 0.891742 BFGS: 10 16:04:27 -15.229684 0.837468 BFGS: 11 16:04:28 -15.242717 0.760406 BFGS: 12 16:04:28 -15.254576 0.675989 BFGS: 13 16:04:28 -15.265111 0.594251 BFGS: 14 16:04:28 -15.274364 0.520408 BFGS: 15 16:04:28 -15.282466 0.456344 BFGS: 16 16:04:28 -15.289570 0.402004 BFGS: 17 16:04:28 -15.295821 0.356387 BFGS: 18 16:04:28 -15.301342 0.318153 BFGS: 19 16:04:28 -15.306237 0.285961 BFGS: 20 16:04:28 -15.310588 0.258630 BFGS: 21 16:04:28 -15.314467 0.235190 BFGS: 22 16:04:28 -15.317929 0.214878 BFGS: 23 16:04:28 -15.321024 0.197106 BFGS: 24 16:04:28 -15.323793 0.181418 BFGS: 25 16:04:28 -15.326274 0.167466 BFGS: 26 16:04:28 -15.328496 0.154975 BFGS: 27 16:04:28 -15.330488 0.143724 BFGS: 28 16:04:28 -15.332275 0.133539 BFGS: 29 16:04:28 -15.333878 0.124274 BFGS: 30 16:04:28 -15.335316 0.115809 BFGS: 31 16:04:28 -15.336606 0.108046 BFGS: 32 16:04:28 -15.337765 0.100901 BFGS: 33 16:04:28 -15.338805 0.094304 BFGS: 34 16:04:28 -15.339739 0.088195 BFGS: 35 16:04:28 -15.340577 0.082524 BFGS: 36 16:04:28 -15.341330 0.077246 BFGS: 37 16:04:28 -15.342007 0.072325 BFGS: 38 16:04:28 -15.342614 0.067728 BFGS: 39 16:04:28 -15.343160 0.063427 BFGS: 40 16:04:28 -15.343650 0.059397 BFGS: 41 16:04:28 -15.344091 0.055617 BFGS: 42 16:04:29 -15.344486 0.052067 BFGS: 43 16:04:29 -15.344842 0.048732 BFGS: 44 16:04:29 -15.345161 0.045596 BFGS: 45 16:04:29 -15.345448 0.042646 BFGS: 46 16:04:29 -15.345706 0.039870 BFGS: 47 16:04:29 -15.345938 0.037257 BFGS: 48 16:04:29 -15.346146 0.034798 BFGS: 49 16:04:29 -15.346333 0.032484 BFGS: 50 16:04:29 -15.346502 0.030307 BFGS: 51 16:04:29 -15.346653 0.028259 BFGS: 52 16:04:29 -15.346789 0.026330 BFGS: 53 16:04:29 -15.346911 0.024530 BFGS: 54 16:04:29 -15.347021 0.022791 BFGS: 55 16:04:29 -15.347119 0.021352 BFGS: 56 16:04:29 -15.347208 0.019158 BFGS: 57 16:04:29 -15.347287 0.021140 BFGS: 58 16:04:30 -15.347362 0.005075 BFGS: 59 16:04:30 -15.347419 0.027029 BFGS: 60 16:04:30 -15.347475 0.031371 BFGS: 61 16:04:30 -15.347525 0.033000 BFGS: 62 16:04:30 -15.347572 0.032861 BFGS: 63 16:04:30 -15.347615 0.031335 BFGS: 64 16:04:30 -15.347654 0.029004 BFGS: 65 16:04:30 -15.347690 0.026399 BFGS: 66 16:04:30 -15.347721 0.023769 BFGS: 67 16:04:30 -15.347750 0.021273 BFGS: 68 16:04:30 -15.347775 0.018933 BFGS: 69 16:04:30 -15.347798 0.016878 BFGS: 70 16:04:30 -15.347819 0.014757 BFGS: 71 16:04:30 -15.347837 0.014096 BFGS: 72 16:04:30 -15.347854 0.006890 BFGS: 73 16:04:30 -15.347864 0.024071 BFGS: 74 16:04:30 -15.347877 0.024263 BFGS: 75 16:04:30 -15.347891 0.019175 BFGS: 76 16:04:30 -15.347902 0.017277 BFGS: 77 16:04:31 -15.347913 0.012277 BFGS: 78 16:04:31 -15.347921 0.017082 BFGS: 79 16:04:31 -15.347930 0.009594 BFGS: 80 16:04:31 -15.347935 0.016472 BFGS: 81 16:04:31 -15.347942 0.015360 BFGS: 82 16:04:31 -15.347948 0.011327 BFGS: 83 16:04:31 -15.347953 0.012339 BFGS: 84 16:04:31 -15.347959 0.004282 BFGS: 85 16:04:31 -15.347962 0.013995 BFGS: 86 16:04:31 -15.347966 0.018270 BFGS: 87 16:04:31 -15.347968 0.026624 BFGS: 88 16:04:31 -15.347972 0.011968 BFGS: 89 16:04:31 -15.347975 0.000698 BFGS: 90 16:04:31 -15.347977 0.000381 BFGS: 91 16:04:31 -15.347979 0.006011 BFGS: 92 16:04:31 -15.347980 0.014203 BFGS: 93 16:04:31 -15.347981 0.009425 BFGS: 94 16:04:31 -15.347983 0.008354 BFGS: 95 16:04:31 -15.347985 0.005222 BFGS: 96 16:04:31 -15.347986 0.008517 BFGS: 97 16:04:31 -15.347988 0.003892 BFGS: 98 16:04:31 -15.347988 0.010063 BFGS: 99 16:04:31 -15.347990 0.006065 BFGS: 100 16:04:31 -15.347991 0.001670 BFGS: 101 16:04:32 -15.347992 0.009543 BFGS: 102 16:04:32 -15.347992 0.021451 BFGS: 103 16:04:32 -15.347991 0.038014 BFGS: 104 16:04:32 -15.347994 0.020755 BFGS: 105 16:04:32 -15.347995 0.018441 BFGS: 106 16:04:32 -15.347999 0.008897 BFGS: 107 16:04:32 -15.348000 0.002382 BFGS: 108 16:04:32 -15.348000 0.000001 BFGS: 109 16:04:32 -15.348000 0.000000 Minimization converged after 109 steps. Maximum force component: 9.34092803106523e-11 eV/Angstrom Maximum stress component: 4.951749983008991e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.29461205e-01] [0.00000000e+00 7.44511949e-17 4.70538795e-01] [6.66666667e-01 3.33333333e-01 8.62794539e-01] [6.66666667e-01 3.33333333e-01 8.03872128e-01] [3.33333333e-01 6.66666667e-01 1.96127872e-01] [3.33333333e-01 6.66666667e-01 1.37205461e-01]] cellpar = Cell([[6.205134594280673, 1.0783740751178385e-16, 2.455925676840982e-16], [-3.1025672971403364, 5.373804192548714, 2.8366026121911813e-16], [3.453876244772614e-17, 1.6016444528828627e-15, 20.535479302759317]]) forces = [[ 1.57105704e-28 7.28536468e-27 9.34092803e-11] [-1.57105704e-28 -7.28536468e-27 -9.34092803e-11] [ 1.57105704e-28 7.28536468e-27 9.34092803e-11] [-1.57105704e-28 -7.28536468e-27 -9.34092803e-11] [ 1.57105704e-28 7.28536468e-27 9.34092803e-11] [-1.57105704e-28 -7.28536468e-27 -9.34092803e-11]] stress = [-1.70364945e-44 -1.76083903e-44 -4.95174998e-13 -1.68466647e-29 7.88408477e-31 2.68229481e-47] energy per atom = -2.557999990089479 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1