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 16:49:50 -15.179119 1.574721 BFGS: 1 16:49:50 -15.167286 1.938512 BFGS: 2 16:49:50 -15.235643 0.155582 BFGS: 3 16:49:50 -15.236370 0.086589 BFGS: 4 16:49:50 -15.236827 0.095526 BFGS: 5 16:49:50 -15.238433 0.184176 BFGS: 6 16:49:50 -15.241977 0.375563 BFGS: 7 16:49:50 -15.248482 0.567301 BFGS: 8 16:49:50 -15.255436 0.660246 BFGS: 9 16:49:50 -15.262911 0.691843 BFGS: 10 16:49:50 -15.270633 0.682470 BFGS: 11 16:49:50 -15.278277 0.646130 BFGS: 12 16:49:50 -15.285551 0.594135 BFGS: 13 16:49:50 -15.292253 0.535481 BFGS: 14 16:49:50 -15.298291 0.476564 BFGS: 15 16:49:50 -15.303659 0.421303 BFGS: 16 16:49:50 -15.308404 0.371667 BFGS: 17 16:49:50 -15.312590 0.328301 BFGS: 18 16:49:50 -15.316291 0.291056 BFGS: 19 16:49:50 -15.319569 0.259364 BFGS: 20 16:49:50 -15.322483 0.232489 BFGS: 21 16:49:50 -15.325080 0.209668 BFGS: 22 16:49:50 -15.327399 0.190198 BFGS: 23 16:49:50 -15.329476 0.173470 BFGS: 24 16:49:50 -15.331337 0.158976 BFGS: 25 16:49:50 -15.333008 0.146311 BFGS: 26 16:49:50 -15.334509 0.135150 BFGS: 27 16:49:50 -15.335858 0.125238 BFGS: 28 16:49:50 -15.337072 0.116372 BFGS: 29 16:49:50 -15.338164 0.108390 BFGS: 30 16:49:50 -15.339146 0.101163 BFGS: 31 16:49:50 -15.340031 0.094583 BFGS: 32 16:49:50 -15.340827 0.088563 BFGS: 33 16:49:50 -15.341544 0.083031 BFGS: 34 16:49:50 -15.342189 0.077927 BFGS: 35 16:49:50 -15.342770 0.073199 BFGS: 36 16:49:50 -15.343293 0.068804 BFGS: 37 16:49:50 -15.343765 0.064706 BFGS: 38 16:49:50 -15.344189 0.060874 BFGS: 39 16:49:50 -15.344571 0.057282 BFGS: 40 16:49:50 -15.344914 0.053906 BFGS: 41 16:49:50 -15.345224 0.050727 BFGS: 42 16:49:50 -15.345502 0.047729 BFGS: 43 16:49:50 -15.345753 0.044897 BFGS: 44 16:49:50 -15.345979 0.042219 BFGS: 45 16:49:50 -15.346182 0.039684 BFGS: 46 16:49:50 -15.346365 0.037282 BFGS: 47 16:49:50 -15.346530 0.035006 BFGS: 48 16:49:50 -15.346678 0.032848 BFGS: 49 16:49:50 -15.346811 0.030801 BFGS: 50 16:49:50 -15.346931 0.028860 BFGS: 51 16:49:50 -15.347039 0.027020 BFGS: 52 16:49:50 -15.347136 0.025277 BFGS: 53 16:49:50 -15.347223 0.023625 BFGS: 54 16:49:50 -15.347302 0.022062 BFGS: 55 16:49:50 -15.347372 0.020584 BFGS: 56 16:49:50 -15.347436 0.019186 BFGS: 57 16:49:50 -15.347493 0.017867 BFGS: 58 16:49:51 -15.347544 0.016620 BFGS: 59 16:49:51 -15.347590 0.015455 BFGS: 60 16:49:51 -15.347632 0.014325 BFGS: 61 16:49:51 -15.347669 0.013391 BFGS: 62 16:49:51 -15.347703 0.011981 BFGS: 63 16:49:51 -15.347732 0.013101 BFGS: 64 16:49:51 -15.347761 0.003694 BFGS: 65 16:49:51 -15.347782 0.016815 BFGS: 66 16:49:51 -15.347803 0.019319 BFGS: 67 16:49:51 -15.347822 0.020072 BFGS: 68 16:49:51 -15.347840 0.019676 BFGS: 69 16:49:51 -15.347856 0.018446 BFGS: 70 16:49:51 -15.347871 0.016828 BFGS: 71 16:49:51 -15.347885 0.015139 BFGS: 72 16:49:51 -15.347897 0.013488 BFGS: 73 16:49:51 -15.347907 0.011977 BFGS: 74 16:49:51 -15.347917 0.010536 BFGS: 75 16:49:51 -15.347925 0.009470 BFGS: 76 16:49:51 -15.347933 0.007539 BFGS: 77 16:49:51 -15.347939 0.011076 BFGS: 78 16:49:51 -15.347946 0.003702 BFGS: 79 16:49:51 -15.347951 0.010224 BFGS: 80 16:49:51 -15.347955 0.013048 BFGS: 81 16:49:51 -15.347960 0.013226 BFGS: 82 16:49:51 -15.347964 0.010651 BFGS: 83 16:49:51 -15.347968 0.008918 BFGS: 84 16:49:51 -15.347971 0.007038 BFGS: 85 16:49:51 -15.347974 0.007227 BFGS: 86 16:49:51 -15.347977 0.000534 BFGS: 87 16:49:51 -15.347979 0.007411 BFGS: 88 16:49:51 -15.347982 0.014497 BFGS: 89 16:49:51 -15.347989 0.009071 BFGS: 90 16:49:51 -15.347991 0.008926 BFGS: 91 16:49:51 -15.347991 0.001710 BFGS: 92 16:49:51 -15.347992 0.000560 BFGS: 93 16:49:51 -15.347992 0.001030 BFGS: 94 16:49:51 -15.347993 0.003203 BFGS: 95 16:49:51 -15.347993 0.009253 BFGS: 96 16:49:51 -15.347994 0.004122 BFGS: 97 16:49:51 -15.347994 0.002114 BFGS: 98 16:49:51 -15.347994 0.002341 BFGS: 99 16:49:51 -15.347995 0.005803 BFGS: 100 16:49:51 -15.347995 0.003884 BFGS: 101 16:49:51 -15.347996 0.003679 BFGS: 102 16:49:51 -15.347997 0.006674 BFGS: 103 16:49:51 -15.347997 0.017074 BFGS: 104 16:49:51 -15.348000 0.004657 BFGS: 105 16:49:51 -15.348000 0.000111 BFGS: 106 16:49:51 -15.348000 0.000001 BFGS: 107 16:49:51 -15.348000 0.000000 Minimization converged after 107 steps. Maximum force component: 1.5484798628525222e-11 eV/Angstrom Maximum stress component: 8.31553761557638e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.32785413e-01] [4.72597431e-17 2.18432350e-16 4.67214587e-01] [6.66666667e-01 3.33333333e-01 8.66118746e-01] [6.66666667e-01 3.33333333e-01 8.00547921e-01] [3.33333333e-01 6.66666667e-01 1.99452079e-01] [3.33333333e-01 6.66666667e-01 1.33881254e-01]] cellpar = Cell([[6.50366606307008, -8.396288995469949e-17, 1.212284933641135e-16], [-3.25183303153504, 5.632340028349418, 5.255028309401515e-17], [4.3843829356148913e-17, 1.355246253646827e-15, 18.453327974198498]]) forces = [[ 3.67908092e-29 1.13723201e-27 1.54847986e-11] [-3.67908092e-29 -1.13723201e-27 -1.54847986e-11] [ 3.67908092e-29 1.13723201e-27 1.54847986e-11] [-3.67908092e-29 -1.13723201e-27 -1.54847986e-11] [ 3.67908092e-29 1.13723201e-27 1.54847986e-11] [-3.67908092e-29 -1.13723201e-27 -1.54847986e-11]] stress = [-1.91824160e-44 -1.92532863e-44 -8.31553762e-14 -2.43103284e-30 1.29118549e-31 3.77475813e-48] energy per atom = -2.5579999900894794 =============================================== ==== 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 16:49:52 -15.100327 1.587673 BFGS: 1 16:49:52 -15.088490 1.946218 BFGS: 2 16:49:52 -15.157874 0.160979 BFGS: 3 16:49:52 -15.159058 0.131097 BFGS: 4 16:49:52 -15.161038 0.213918 BFGS: 5 16:49:52 -15.165706 0.352991 BFGS: 6 16:49:52 -15.176733 0.685371 BFGS: 7 16:49:52 -15.188759 0.847136 BFGS: 8 16:49:52 -15.202004 0.903241 BFGS: 9 16:49:52 -15.215892 0.891742 BFGS: 10 16:49:52 -15.229684 0.837468 BFGS: 11 16:49:52 -15.242717 0.760406 BFGS: 12 16:49:52 -15.254576 0.675989 BFGS: 13 16:49:52 -15.265111 0.594251 BFGS: 14 16:49:52 -15.274364 0.520408 BFGS: 15 16:49:52 -15.282466 0.456344 BFGS: 16 16:49:52 -15.289570 0.402004 BFGS: 17 16:49:52 -15.295821 0.356387 BFGS: 18 16:49:52 -15.301342 0.318153 BFGS: 19 16:49:52 -15.306237 0.285961 BFGS: 20 16:49:52 -15.310588 0.258630 BFGS: 21 16:49:52 -15.314467 0.235190 BFGS: 22 16:49:52 -15.317929 0.214878 BFGS: 23 16:49:52 -15.321024 0.197106 BFGS: 24 16:49:52 -15.323793 0.181418 BFGS: 25 16:49:52 -15.326274 0.167466 BFGS: 26 16:49:52 -15.328496 0.154975 BFGS: 27 16:49:52 -15.330488 0.143724 BFGS: 28 16:49:52 -15.332275 0.133539 BFGS: 29 16:49:52 -15.333878 0.124274 BFGS: 30 16:49:52 -15.335316 0.115809 BFGS: 31 16:49:52 -15.336606 0.108046 BFGS: 32 16:49:52 -15.337765 0.100901 BFGS: 33 16:49:52 -15.338805 0.094304 BFGS: 34 16:49:52 -15.339739 0.088195 BFGS: 35 16:49:52 -15.340577 0.082524 BFGS: 36 16:49:52 -15.341330 0.077246 BFGS: 37 16:49:52 -15.342007 0.072325 BFGS: 38 16:49:52 -15.342614 0.067728 BFGS: 39 16:49:52 -15.343160 0.063427 BFGS: 40 16:49:52 -15.343650 0.059397 BFGS: 41 16:49:52 -15.344091 0.055617 BFGS: 42 16:49:52 -15.344486 0.052067 BFGS: 43 16:49:52 -15.344842 0.048732 BFGS: 44 16:49:52 -15.345161 0.045596 BFGS: 45 16:49:52 -15.345448 0.042646 BFGS: 46 16:49:52 -15.345706 0.039870 BFGS: 47 16:49:52 -15.345938 0.037257 BFGS: 48 16:49:52 -15.346146 0.034798 BFGS: 49 16:49:52 -15.346333 0.032484 BFGS: 50 16:49:52 -15.346502 0.030307 BFGS: 51 16:49:52 -15.346653 0.028259 BFGS: 52 16:49:52 -15.346789 0.026330 BFGS: 53 16:49:52 -15.346911 0.024530 BFGS: 54 16:49:52 -15.347021 0.022791 BFGS: 55 16:49:52 -15.347119 0.021352 BFGS: 56 16:49:52 -15.347208 0.019158 BFGS: 57 16:49:52 -15.347287 0.021137 BFGS: 58 16:49:52 -15.347362 0.005083 BFGS: 59 16:49:52 -15.347419 0.027044 BFGS: 60 16:49:52 -15.347475 0.031380 BFGS: 61 16:49:52 -15.347525 0.033002 BFGS: 62 16:49:52 -15.347572 0.032858 BFGS: 63 16:49:52 -15.347615 0.031329 BFGS: 64 16:49:52 -15.347654 0.028998 BFGS: 65 16:49:52 -15.347690 0.026393 BFGS: 66 16:49:52 -15.347721 0.023764 BFGS: 67 16:49:52 -15.347750 0.021268 BFGS: 68 16:49:52 -15.347775 0.018929 BFGS: 69 16:49:52 -15.347798 0.016875 BFGS: 70 16:49:52 -15.347819 0.014752 BFGS: 71 16:49:52 -15.347837 0.014101 BFGS: 72 16:49:52 -15.347854 0.006847 BFGS: 73 16:49:52 -15.347864 0.024025 BFGS: 74 16:49:52 -15.347877 0.024273 BFGS: 75 16:49:52 -15.347891 0.019216 BFGS: 76 16:49:52 -15.347902 0.017263 BFGS: 77 16:49:52 -15.347913 0.012355 BFGS: 78 16:49:52 -15.347921 0.016928 BFGS: 79 16:49:52 -15.347930 0.009131 BFGS: 80 16:49:52 -15.347935 0.016491 BFGS: 81 16:49:52 -15.347942 0.015954 BFGS: 82 16:49:52 -15.347948 0.011568 BFGS: 83 16:49:52 -15.347953 0.012597 BFGS: 84 16:49:52 -15.347959 0.004803 BFGS: 85 16:49:52 -15.347962 0.014262 BFGS: 86 16:49:52 -15.347966 0.018088 BFGS: 87 16:49:52 -15.347968 0.026180 BFGS: 88 16:49:53 -15.347972 0.011267 BFGS: 89 16:49:53 -15.347975 0.000610 BFGS: 90 16:49:53 -15.347977 0.000071 BFGS: 91 16:49:53 -15.347979 0.006715 BFGS: 92 16:49:53 -15.347980 0.014481 BFGS: 93 16:49:53 -15.347981 0.009333 BFGS: 94 16:49:53 -15.347983 0.008364 BFGS: 95 16:49:53 -15.347985 0.004822 BFGS: 96 16:49:53 -15.347986 0.009510 BFGS: 97 16:49:53 -15.347988 0.006144 BFGS: 98 16:49:53 -15.347989 0.004091 BFGS: 99 16:49:53 -15.347990 0.006482 BFGS: 100 16:49:53 -15.347991 0.000272 BFGS: 101 16:49:53 -15.347993 0.007120 BFGS: 102 16:49:53 -15.347985 0.043210 BFGS: 103 16:49:53 -15.347995 0.009071 BFGS: 104 16:49:53 -15.347997 0.004804 BFGS: 105 16:49:53 -15.347999 0.012208 BFGS: 106 16:49:53 -15.348000 0.002603 BFGS: 107 16:49:53 -15.348000 0.002720 BFGS: 108 16:49:53 -15.348000 0.002229 BFGS: 109 16:49:53 -15.348000 0.001072 BFGS: 110 16:49:53 -15.348000 0.000098 BFGS: 111 16:49:53 -15.348000 0.000000 BFGS: 112 16:49:53 -15.348000 0.000000 Minimization converged after 112 steps. Maximum force component: 2.2091957892674454e-12 eV/Angstrom Maximum stress component: 1.1737042608885428e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.29482219e-01] [0.00000000e+00 7.44511949e-17 4.70517781e-01] [6.66666667e-01 3.33333333e-01 8.62815552e-01] [6.66666667e-01 3.33333333e-01 8.03851115e-01] [3.33333333e-01 6.66666667e-01 1.96148885e-01] [3.33333333e-01 6.66666667e-01 1.37184448e-01]] cellpar = Cell([[6.200520364657467, -1.548621021773893e-16, 2.4543252052765606e-16], [-3.1002601823287335, 5.369808152476118, 2.8363381371131524e-16], [3.456272615430135e-17, 1.6011537253042062e-15, 20.520842543092925]]) forces = [[ 3.72089152e-30 1.72374115e-28 2.20919579e-12] [-3.72089152e-30 -1.72374115e-28 -2.20919579e-12] [ 3.72089152e-30 1.72374115e-28 2.20919579e-12] [-3.72089152e-30 -1.72374115e-28 -2.20919579e-12] [ 3.72089152e-30 1.72374115e-28 2.20919579e-12] [-3.72089152e-30 -1.72374115e-28 -2.20919579e-12]] stress = [-4.12830726e-45 -4.14183079e-45 -1.17370426e-14 -3.98845383e-31 1.87441403e-32 6.36958904e-49] energy per atom = -2.5579999900894776 =============================================== 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