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 15:56:28 -15.179119 1.5747 BFGS: 1 15:56:28 -15.167286 1.9385 BFGS: 2 15:56:28 -15.235643 0.1556 BFGS: 3 15:56:28 -15.236370 0.0866 BFGS: 4 15:56:28 -15.236827 0.0955 BFGS: 5 15:56:28 -15.238433 0.1842 BFGS: 6 15:56:28 -15.241977 0.3756 BFGS: 7 15:56:28 -15.248482 0.5673 BFGS: 8 15:56:28 -15.255436 0.6602 BFGS: 9 15:56:28 -15.262911 0.6918 BFGS: 10 15:56:28 -15.270633 0.6825 BFGS: 11 15:56:28 -15.278277 0.6461 BFGS: 12 15:56:28 -15.285551 0.5941 BFGS: 13 15:56:28 -15.292253 0.5355 BFGS: 14 15:56:28 -15.298291 0.4766 BFGS: 15 15:56:28 -15.303659 0.4213 BFGS: 16 15:56:28 -15.308404 0.3717 BFGS: 17 15:56:28 -15.312590 0.3283 BFGS: 18 15:56:28 -15.316291 0.2911 BFGS: 19 15:56:28 -15.319569 0.2594 BFGS: 20 15:56:28 -15.322483 0.2325 BFGS: 21 15:56:28 -15.325080 0.2097 BFGS: 22 15:56:28 -15.327399 0.1902 BFGS: 23 15:56:28 -15.329476 0.1735 BFGS: 24 15:56:28 -15.331337 0.1590 BFGS: 25 15:56:28 -15.333008 0.1463 BFGS: 26 15:56:28 -15.334509 0.1352 BFGS: 27 15:56:28 -15.335858 0.1252 BFGS: 28 15:56:28 -15.337072 0.1164 BFGS: 29 15:56:28 -15.338164 0.1084 BFGS: 30 15:56:28 -15.339146 0.1012 BFGS: 31 15:56:28 -15.340031 0.0946 BFGS: 32 15:56:28 -15.340827 0.0886 BFGS: 33 15:56:28 -15.341544 0.0830 BFGS: 34 15:56:28 -15.342189 0.0779 BFGS: 35 15:56:28 -15.342770 0.0732 BFGS: 36 15:56:28 -15.343293 0.0688 BFGS: 37 15:56:28 -15.343765 0.0647 BFGS: 38 15:56:28 -15.344189 0.0609 BFGS: 39 15:56:28 -15.344571 0.0573 BFGS: 40 15:56:28 -15.344914 0.0539 BFGS: 41 15:56:28 -15.345224 0.0507 BFGS: 42 15:56:28 -15.345502 0.0477 BFGS: 43 15:56:28 -15.345753 0.0449 BFGS: 44 15:56:28 -15.345979 0.0422 BFGS: 45 15:56:28 -15.346182 0.0397 BFGS: 46 15:56:28 -15.346365 0.0373 BFGS: 47 15:56:28 -15.346530 0.0350 BFGS: 48 15:56:28 -15.346678 0.0328 BFGS: 49 15:56:28 -15.346811 0.0308 BFGS: 50 15:56:28 -15.346931 0.0289 BFGS: 51 15:56:28 -15.347039 0.0270 BFGS: 52 15:56:28 -15.347136 0.0253 BFGS: 53 15:56:28 -15.347223 0.0236 BFGS: 54 15:56:28 -15.347302 0.0221 BFGS: 55 15:56:28 -15.347372 0.0206 BFGS: 56 15:56:28 -15.347436 0.0192 BFGS: 57 15:56:28 -15.347493 0.0179 BFGS: 58 15:56:28 -15.347544 0.0166 BFGS: 59 15:56:29 -15.347590 0.0155 BFGS: 60 15:56:29 -15.347632 0.0143 BFGS: 61 15:56:29 -15.347669 0.0134 BFGS: 62 15:56:29 -15.347703 0.0120 BFGS: 63 15:56:29 -15.347732 0.0131 BFGS: 64 15:56:29 -15.347761 0.0037 BFGS: 65 15:56:29 -15.347782 0.0168 BFGS: 66 15:56:29 -15.347803 0.0193 BFGS: 67 15:56:29 -15.347822 0.0201 BFGS: 68 15:56:29 -15.347840 0.0197 BFGS: 69 15:56:29 -15.347856 0.0184 BFGS: 70 15:56:29 -15.347871 0.0168 BFGS: 71 15:56:29 -15.347885 0.0151 BFGS: 72 15:56:29 -15.347897 0.0135 BFGS: 73 15:56:29 -15.347907 0.0120 BFGS: 74 15:56:29 -15.347917 0.0105 BFGS: 75 15:56:29 -15.347925 0.0095 BFGS: 76 15:56:29 -15.347933 0.0075 BFGS: 77 15:56:29 -15.347939 0.0111 BFGS: 78 15:56:29 -15.347946 0.0037 BFGS: 79 15:56:29 -15.347951 0.0102 BFGS: 80 15:56:29 -15.347955 0.0130 BFGS: 81 15:56:29 -15.347960 0.0132 BFGS: 82 15:56:29 -15.347964 0.0107 BFGS: 83 15:56:29 -15.347968 0.0089 BFGS: 84 15:56:29 -15.347971 0.0070 BFGS: 85 15:56:29 -15.347974 0.0072 BFGS: 86 15:56:29 -15.347977 0.0005 BFGS: 87 15:56:29 -15.347979 0.0074 BFGS: 88 15:56:29 -15.347982 0.0145 BFGS: 89 15:56:29 -15.347989 0.0091 BFGS: 90 15:56:29 -15.347991 0.0089 BFGS: 91 15:56:29 -15.347991 0.0017 BFGS: 92 15:56:29 -15.347992 0.0006 BFGS: 93 15:56:29 -15.347992 0.0010 BFGS: 94 15:56:29 -15.347993 0.0032 BFGS: 95 15:56:29 -15.347993 0.0093 BFGS: 96 15:56:29 -15.347994 0.0041 BFGS: 97 15:56:29 -15.347994 0.0021 BFGS: 98 15:56:29 -15.347994 0.0023 BFGS: 99 15:56:29 -15.347995 0.0058 BFGS: 100 15:56:29 -15.347995 0.0039 BFGS: 101 15:56:29 -15.347996 0.0037 BFGS: 102 15:56:29 -15.347997 0.0067 BFGS: 103 15:56:29 -15.347997 0.0171 BFGS: 104 15:56:29 -15.348000 0.0047 BFGS: 105 15:56:29 -15.348000 0.0001 BFGS: 106 15:56:29 -15.348000 0.0000 BFGS: 107 15:56:29 -15.348000 0.0000 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 15:56:30 -15.100327 1.5877 BFGS: 1 15:56:30 -15.088490 1.9462 BFGS: 2 15:56:30 -15.157874 0.1610 BFGS: 3 15:56:30 -15.159058 0.1311 BFGS: 4 15:56:30 -15.161038 0.2139 BFGS: 5 15:56:30 -15.165706 0.3530 BFGS: 6 15:56:30 -15.176733 0.6854 BFGS: 7 15:56:30 -15.188759 0.8471 BFGS: 8 15:56:30 -15.202004 0.9032 BFGS: 9 15:56:30 -15.215892 0.8917 BFGS: 10 15:56:30 -15.229684 0.8375 BFGS: 11 15:56:30 -15.242717 0.7604 BFGS: 12 15:56:30 -15.254576 0.6760 BFGS: 13 15:56:30 -15.265111 0.5943 BFGS: 14 15:56:30 -15.274364 0.5204 BFGS: 15 15:56:30 -15.282466 0.4563 BFGS: 16 15:56:30 -15.289570 0.4020 BFGS: 17 15:56:30 -15.295821 0.3564 BFGS: 18 15:56:30 -15.301342 0.3182 BFGS: 19 15:56:30 -15.306237 0.2860 BFGS: 20 15:56:30 -15.310588 0.2586 BFGS: 21 15:56:30 -15.314467 0.2352 BFGS: 22 15:56:30 -15.317929 0.2149 BFGS: 23 15:56:30 -15.321024 0.1971 BFGS: 24 15:56:30 -15.323793 0.1814 BFGS: 25 15:56:30 -15.326274 0.1675 BFGS: 26 15:56:30 -15.328496 0.1550 BFGS: 27 15:56:30 -15.330488 0.1437 BFGS: 28 15:56:30 -15.332275 0.1335 BFGS: 29 15:56:30 -15.333878 0.1243 BFGS: 30 15:56:30 -15.335316 0.1158 BFGS: 31 15:56:30 -15.336606 0.1080 BFGS: 32 15:56:30 -15.337765 0.1009 BFGS: 33 15:56:30 -15.338805 0.0943 BFGS: 34 15:56:30 -15.339739 0.0882 BFGS: 35 15:56:30 -15.340577 0.0825 BFGS: 36 15:56:30 -15.341330 0.0772 BFGS: 37 15:56:30 -15.342007 0.0723 BFGS: 38 15:56:30 -15.342614 0.0677 BFGS: 39 15:56:30 -15.343160 0.0634 BFGS: 40 15:56:30 -15.343650 0.0594 BFGS: 41 15:56:30 -15.344091 0.0556 BFGS: 42 15:56:30 -15.344486 0.0521 BFGS: 43 15:56:30 -15.344842 0.0487 BFGS: 44 15:56:30 -15.345161 0.0456 BFGS: 45 15:56:30 -15.345448 0.0426 BFGS: 46 15:56:30 -15.345706 0.0399 BFGS: 47 15:56:30 -15.345938 0.0373 BFGS: 48 15:56:30 -15.346146 0.0348 BFGS: 49 15:56:30 -15.346333 0.0325 BFGS: 50 15:56:30 -15.346502 0.0303 BFGS: 51 15:56:30 -15.346653 0.0283 BFGS: 52 15:56:30 -15.346789 0.0263 BFGS: 53 15:56:30 -15.346911 0.0245 BFGS: 54 15:56:30 -15.347021 0.0228 BFGS: 55 15:56:30 -15.347119 0.0214 BFGS: 56 15:56:30 -15.347208 0.0192 BFGS: 57 15:56:30 -15.347287 0.0211 BFGS: 58 15:56:30 -15.347362 0.0051 BFGS: 59 15:56:30 -15.347419 0.0270 BFGS: 60 15:56:30 -15.347475 0.0314 BFGS: 61 15:56:30 -15.347525 0.0330 BFGS: 62 15:56:30 -15.347572 0.0329 BFGS: 63 15:56:30 -15.347615 0.0313 BFGS: 64 15:56:30 -15.347654 0.0290 BFGS: 65 15:56:30 -15.347690 0.0264 BFGS: 66 15:56:30 -15.347721 0.0238 BFGS: 67 15:56:30 -15.347750 0.0213 BFGS: 68 15:56:30 -15.347775 0.0189 BFGS: 69 15:56:30 -15.347798 0.0169 BFGS: 70 15:56:30 -15.347819 0.0148 BFGS: 71 15:56:30 -15.347837 0.0141 BFGS: 72 15:56:30 -15.347854 0.0068 BFGS: 73 15:56:30 -15.347864 0.0240 BFGS: 74 15:56:30 -15.347877 0.0243 BFGS: 75 15:56:30 -15.347891 0.0192 BFGS: 76 15:56:30 -15.347902 0.0173 BFGS: 77 15:56:30 -15.347913 0.0124 BFGS: 78 15:56:30 -15.347921 0.0169 BFGS: 79 15:56:30 -15.347930 0.0091 BFGS: 80 15:56:30 -15.347935 0.0165 BFGS: 81 15:56:30 -15.347942 0.0160 BFGS: 82 15:56:30 -15.347948 0.0116 BFGS: 83 15:56:30 -15.347953 0.0126 BFGS: 84 15:56:30 -15.347959 0.0048 BFGS: 85 15:56:30 -15.347962 0.0143 BFGS: 86 15:56:30 -15.347966 0.0181 BFGS: 87 15:56:30 -15.347968 0.0262 BFGS: 88 15:56:30 -15.347972 0.0113 BFGS: 89 15:56:30 -15.347975 0.0006 BFGS: 90 15:56:30 -15.347977 0.0001 BFGS: 91 15:56:30 -15.347979 0.0067 BFGS: 92 15:56:30 -15.347980 0.0145 BFGS: 93 15:56:30 -15.347981 0.0093 BFGS: 94 15:56:30 -15.347983 0.0084 BFGS: 95 15:56:30 -15.347985 0.0048 BFGS: 96 15:56:30 -15.347986 0.0095 BFGS: 97 15:56:30 -15.347988 0.0061 BFGS: 98 15:56:30 -15.347989 0.0041 BFGS: 99 15:56:30 -15.347990 0.0065 BFGS: 100 15:56:30 -15.347991 0.0003 BFGS: 101 15:56:30 -15.347993 0.0071 BFGS: 102 15:56:30 -15.347985 0.0432 BFGS: 103 15:56:30 -15.347995 0.0091 BFGS: 104 15:56:30 -15.347997 0.0048 BFGS: 105 15:56:30 -15.347999 0.0122 BFGS: 106 15:56:30 -15.348000 0.0026 BFGS: 107 15:56:30 -15.348000 0.0027 BFGS: 108 15:56:30 -15.348000 0.0022 BFGS: 109 15:56:30 -15.348000 0.0011 BFGS: 110 15:56:30 -15.348000 0.0001 BFGS: 111 15:56:30 -15.348000 0.0000 BFGS: 112 15:56:31 -15.348000 0.0000 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