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_GaoOteroAouadi_2013_AgTaO__MO_112077942578_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 15:57:00 -15.179119 1.5747 BFGS: 1 15:57:00 -15.167286 1.9385 BFGS: 2 15:57:00 -15.235643 0.1556 BFGS: 3 15:57:00 -15.236370 0.0866 BFGS: 4 15:57:00 -15.236827 0.0955 BFGS: 5 15:57:00 -15.238433 0.1842 BFGS: 6 15:57:00 -15.241977 0.3756 BFGS: 7 15:57:00 -15.248482 0.5673 BFGS: 8 15:57:00 -15.255436 0.6602 BFGS: 9 15:57:00 -15.262911 0.6918 BFGS: 10 15:57:00 -15.270633 0.6825 BFGS: 11 15:57:00 -15.278277 0.6461 BFGS: 12 15:57:00 -15.285551 0.5941 BFGS: 13 15:57:00 -15.292253 0.5355 BFGS: 14 15:57:00 -15.298291 0.4766 BFGS: 15 15:57:00 -15.303659 0.4213 BFGS: 16 15:57:00 -15.308404 0.3717 BFGS: 17 15:57:00 -15.312590 0.3283 BFGS: 18 15:57:00 -15.316291 0.2911 BFGS: 19 15:57:00 -15.319569 0.2594 BFGS: 20 15:57:00 -15.322483 0.2325 BFGS: 21 15:57:00 -15.325080 0.2097 BFGS: 22 15:57:00 -15.327399 0.1902 BFGS: 23 15:57:00 -15.329476 0.1735 BFGS: 24 15:57:00 -15.331337 0.1590 BFGS: 25 15:57:00 -15.333008 0.1463 BFGS: 26 15:57:00 -15.334509 0.1352 BFGS: 27 15:57:00 -15.335858 0.1252 BFGS: 28 15:57:00 -15.337072 0.1164 BFGS: 29 15:57:00 -15.338164 0.1084 BFGS: 30 15:57:00 -15.339146 0.1012 BFGS: 31 15:57:00 -15.340031 0.0946 BFGS: 32 15:57:00 -15.340827 0.0886 BFGS: 33 15:57:00 -15.341544 0.0830 BFGS: 34 15:57:00 -15.342189 0.0779 BFGS: 35 15:57:00 -15.342770 0.0732 BFGS: 36 15:57:00 -15.343293 0.0688 BFGS: 37 15:57:00 -15.343765 0.0647 BFGS: 38 15:57:00 -15.344189 0.0609 BFGS: 39 15:57:00 -15.344571 0.0573 BFGS: 40 15:57:00 -15.344914 0.0539 BFGS: 41 15:57:00 -15.345224 0.0507 BFGS: 42 15:57:00 -15.345502 0.0477 BFGS: 43 15:57:00 -15.345753 0.0449 BFGS: 44 15:57:00 -15.345979 0.0422 BFGS: 45 15:57:00 -15.346182 0.0397 BFGS: 46 15:57:00 -15.346365 0.0373 BFGS: 47 15:57:00 -15.346530 0.0350 BFGS: 48 15:57:00 -15.346678 0.0328 BFGS: 49 15:57:00 -15.346811 0.0308 BFGS: 50 15:57:00 -15.346931 0.0289 BFGS: 51 15:57:00 -15.347039 0.0270 BFGS: 52 15:57:00 -15.347136 0.0253 BFGS: 53 15:57:00 -15.347223 0.0236 BFGS: 54 15:57:00 -15.347302 0.0221 BFGS: 55 15:57:00 -15.347372 0.0206 BFGS: 56 15:57:00 -15.347436 0.0192 BFGS: 57 15:57:00 -15.347493 0.0179 BFGS: 58 15:57:00 -15.347544 0.0166 BFGS: 59 15:57:00 -15.347590 0.0155 BFGS: 60 15:57:00 -15.347632 0.0143 BFGS: 61 15:57:00 -15.347669 0.0134 BFGS: 62 15:57:00 -15.347703 0.0120 BFGS: 63 15:57:00 -15.347732 0.0131 BFGS: 64 15:57:01 -15.347761 0.0037 BFGS: 65 15:57:01 -15.347782 0.0168 BFGS: 66 15:57:01 -15.347803 0.0193 BFGS: 67 15:57:01 -15.347822 0.0201 BFGS: 68 15:57:01 -15.347840 0.0197 BFGS: 69 15:57:01 -15.347856 0.0184 BFGS: 70 15:57:01 -15.347871 0.0168 BFGS: 71 15:57:01 -15.347885 0.0151 BFGS: 72 15:57:01 -15.347897 0.0135 BFGS: 73 15:57:01 -15.347907 0.0120 BFGS: 74 15:57:01 -15.347917 0.0105 BFGS: 75 15:57:01 -15.347925 0.0095 BFGS: 76 15:57:01 -15.347933 0.0075 BFGS: 77 15:57:01 -15.347939 0.0111 BFGS: 78 15:57:01 -15.347946 0.0037 BFGS: 79 15:57:01 -15.347951 0.0102 BFGS: 80 15:57:01 -15.347955 0.0130 BFGS: 81 15:57:01 -15.347960 0.0132 BFGS: 82 15:57:01 -15.347964 0.0106 BFGS: 83 15:57:01 -15.347968 0.0089 BFGS: 84 15:57:01 -15.347971 0.0070 BFGS: 85 15:57:01 -15.347974 0.0073 BFGS: 86 15:57:01 -15.347977 0.0005 BFGS: 87 15:57:01 -15.347979 0.0073 BFGS: 88 15:57:01 -15.347982 0.0144 BFGS: 89 15:57:01 -15.347989 0.0091 BFGS: 90 15:57:01 -15.347991 0.0090 BFGS: 91 15:57:01 -15.347991 0.0017 BFGS: 92 15:57:01 -15.347992 0.0006 BFGS: 93 15:57:01 -15.347992 0.0010 BFGS: 94 15:57:01 -15.347993 0.0032 BFGS: 95 15:57:01 -15.347993 0.0093 BFGS: 96 15:57:01 -15.347994 0.0041 BFGS: 97 15:57:01 -15.347994 0.0021 BFGS: 98 15:57:01 -15.347994 0.0023 BFGS: 99 15:57:01 -15.347995 0.0058 BFGS: 100 15:57:01 -15.347995 0.0039 BFGS: 101 15:57:01 -15.347996 0.0038 BFGS: 102 15:57:01 -15.347997 0.0067 BFGS: 103 15:57:01 -15.347999 0.0126 BFGS: 104 15:57:01 -15.348000 0.0038 BFGS: 105 15:57:01 -15.348000 0.0004 BFGS: 106 15:57:01 -15.348000 0.0000 BFGS: 107 15:57:01 -15.348000 0.0000 Minimization converged after 107 steps. Maximum force component: 1.2420146392836775e-10 eV/Angstrom Maximum stress component: 6.677849437174731e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.32797059e-01] [4.72597431e-17 2.18432350e-16 4.67202941e-01] [6.66666667e-01 3.33333333e-01 8.66130393e-01] [6.66666667e-01 3.33333333e-01 8.00536274e-01] [3.33333333e-01 6.66666667e-01 1.99463726e-01] [3.33333333e-01 6.66666667e-01 1.33869607e-01]] cellpar = Cell([[6.5008898697640465, -6.814613338103018e-17, 1.21195631803274e-16], [-3.2504449348820232, 5.629935774420575, 5.264468621827192e-17], [4.385402496301017e-17, 1.3550548766659203e-15, 18.44677479689468]]) forces = [[-2.95267555e-28 -9.12353521e-27 -1.24201464e-10] [ 2.95267555e-28 9.12353521e-27 1.24201464e-10] [-2.95267555e-28 -9.12353521e-27 -1.24201464e-10] [ 2.95267555e-28 9.12353521e-27 1.24201464e-10] [-2.95267555e-28 -9.12353521e-27 -1.24201464e-10] [ 2.95267555e-28 9.12353521e-27 1.24201464e-10]] stress = [ 1.55301586e-43 1.55870068e-43 6.67784944e-13 1.95115494e-29 -1.03746645e-30 -3.03130191e-47] energy per atom = -2.557999990089478 =============================================== ==== 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 -15.100327 1.5877 BFGS: 1 15:57:02 -15.088490 1.9462 BFGS: 2 15:57:02 -15.157874 0.1610 BFGS: 3 15:57:02 -15.159058 0.1311 BFGS: 4 15:57:02 -15.161038 0.2139 BFGS: 5 15:57:02 -15.165706 0.3530 BFGS: 6 15:57:02 -15.176733 0.6854 BFGS: 7 15:57:02 -15.188759 0.8471 BFGS: 8 15:57:02 -15.202004 0.9032 BFGS: 9 15:57:02 -15.215892 0.8917 BFGS: 10 15:57:02 -15.229684 0.8375 BFGS: 11 15:57:02 -15.242717 0.7604 BFGS: 12 15:57:02 -15.254576 0.6760 BFGS: 13 15:57:02 -15.265111 0.5943 BFGS: 14 15:57:02 -15.274364 0.5204 BFGS: 15 15:57:02 -15.282466 0.4563 BFGS: 16 15:57:02 -15.289570 0.4020 BFGS: 17 15:57:02 -15.295821 0.3564 BFGS: 18 15:57:02 -15.301342 0.3182 BFGS: 19 15:57:02 -15.306237 0.2860 BFGS: 20 15:57:02 -15.310588 0.2586 BFGS: 21 15:57:02 -15.314467 0.2352 BFGS: 22 15:57:02 -15.317929 0.2149 BFGS: 23 15:57:02 -15.321024 0.1971 BFGS: 24 15:57:02 -15.323793 0.1814 BFGS: 25 15:57:02 -15.326274 0.1675 BFGS: 26 15:57:02 -15.328496 0.1550 BFGS: 27 15:57:02 -15.330488 0.1437 BFGS: 28 15:57:02 -15.332275 0.1335 BFGS: 29 15:57:02 -15.333878 0.1243 BFGS: 30 15:57:02 -15.335316 0.1158 BFGS: 31 15:57:02 -15.336606 0.1080 BFGS: 32 15:57:02 -15.337765 0.1009 BFGS: 33 15:57:02 -15.338805 0.0943 BFGS: 34 15:57:02 -15.339739 0.0882 BFGS: 35 15:57:02 -15.340577 0.0825 BFGS: 36 15:57:02 -15.341330 0.0772 BFGS: 37 15:57:02 -15.342007 0.0723 BFGS: 38 15:57:02 -15.342614 0.0677 BFGS: 39 15:57:02 -15.343160 0.0634 BFGS: 40 15:57:02 -15.343650 0.0594 BFGS: 41 15:57:02 -15.344091 0.0556 BFGS: 42 15:57:02 -15.344486 0.0521 BFGS: 43 15:57:02 -15.344842 0.0487 BFGS: 44 15:57:02 -15.345161 0.0456 BFGS: 45 15:57:02 -15.345448 0.0426 BFGS: 46 15:57:02 -15.345706 0.0399 BFGS: 47 15:57:02 -15.345938 0.0373 BFGS: 48 15:57:02 -15.346146 0.0348 BFGS: 49 15:57:02 -15.346333 0.0325 BFGS: 50 15:57:02 -15.346502 0.0303 BFGS: 51 15:57:02 -15.346653 0.0283 BFGS: 52 15:57:02 -15.346789 0.0263 BFGS: 53 15:57:02 -15.346911 0.0245 BFGS: 54 15:57:02 -15.347021 0.0228 BFGS: 55 15:57:02 -15.347119 0.0214 BFGS: 56 15:57:02 -15.347208 0.0192 BFGS: 57 15:57:02 -15.347287 0.0211 BFGS: 58 15:57:02 -15.347362 0.0051 BFGS: 59 15:57:02 -15.347419 0.0270 BFGS: 60 15:57:02 -15.347475 0.0314 BFGS: 61 15:57:02 -15.347525 0.0330 BFGS: 62 15:57:02 -15.347572 0.0329 BFGS: 63 15:57:02 -15.347615 0.0313 BFGS: 64 15:57:02 -15.347654 0.0290 BFGS: 65 15:57:02 -15.347690 0.0264 BFGS: 66 15:57:02 -15.347721 0.0238 BFGS: 67 15:57:02 -15.347750 0.0213 BFGS: 68 15:57:02 -15.347775 0.0189 BFGS: 69 15:57:02 -15.347798 0.0169 BFGS: 70 15:57:02 -15.347819 0.0148 BFGS: 71 15:57:02 -15.347837 0.0141 BFGS: 72 15:57:02 -15.347854 0.0069 BFGS: 73 15:57:02 -15.347864 0.0240 BFGS: 74 15:57:02 -15.347877 0.0243 BFGS: 75 15:57:02 -15.347891 0.0192 BFGS: 76 15:57:02 -15.347902 0.0173 BFGS: 77 15:57:02 -15.347913 0.0123 BFGS: 78 15:57:02 -15.347921 0.0170 BFGS: 79 15:57:02 -15.347930 0.0093 BFGS: 80 15:57:02 -15.347935 0.0165 BFGS: 81 15:57:02 -15.347942 0.0158 BFGS: 82 15:57:02 -15.347948 0.0115 BFGS: 83 15:57:02 -15.347953 0.0126 BFGS: 84 15:57:02 -15.347959 0.0047 BFGS: 85 15:57:02 -15.347962 0.0142 BFGS: 86 15:57:02 -15.347966 0.0181 BFGS: 87 15:57:02 -15.347968 0.0263 BFGS: 88 15:57:02 -15.347972 0.0115 BFGS: 89 15:57:02 -15.347975 0.0006 BFGS: 90 15:57:02 -15.347977 0.0000 BFGS: 91 15:57:02 -15.347979 0.0066 BFGS: 92 15:57:02 -15.347980 0.0144 BFGS: 93 15:57:02 -15.347981 0.0093 BFGS: 94 15:57:02 -15.347983 0.0083 BFGS: 95 15:57:02 -15.347985 0.0050 BFGS: 96 15:57:02 -15.347986 0.0092 BFGS: 97 15:57:02 -15.347988 0.0055 BFGS: 98 15:57:02 -15.347989 0.0067 BFGS: 99 15:57:02 -15.347990 0.0017 BFGS: 100 15:57:02 -15.347991 0.0061 BFGS: 101 15:57:02 -15.347992 0.0131 BFGS: 102 15:57:02 -15.347993 0.0007 BFGS: 103 15:57:02 -15.347997 0.0040 BFGS: 104 15:57:02 -15.348000 0.0082 BFGS: 105 15:57:02 -15.348000 0.0004 BFGS: 106 15:57:02 -15.348000 0.0000 BFGS: 107 15:57:02 -15.348000 0.0000 Minimization converged after 107 steps. Maximum force component: 1.3620563935982471e-10 eV/Angstrom Maximum stress component: 7.220728786254106e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.29461069e-01] [0.00000000e+00 7.44511949e-17 4.70538931e-01] [6.66666667e-01 3.33333333e-01 8.62794402e-01] [6.66666667e-01 3.33333333e-01 8.03872264e-01] [3.33333333e-01 6.66666667e-01 1.96127736e-01] [3.33333333e-01 6.66666667e-01 1.37205598e-01]] cellpar = Cell([[6.20499718079839, 4.592955653624623e-17, 2.455940222164456e-16], [-3.102498590399195, 5.373685188982229, 2.836740480389179e-16], [3.4539042121638764e-17, 1.6016570965974992e-15, 20.535574198447645]]) forces = [[ 2.29085989e-28 1.06232593e-26 1.36205639e-10] [-2.29085989e-28 -1.06232593e-26 -1.36205639e-10] [ 2.29085989e-28 1.06232593e-26 1.36205639e-10] [-2.29085989e-28 -1.06232593e-26 -1.36205639e-10] [ 2.29085989e-28 1.06232593e-26 1.36205639e-10] [-2.29085989e-28 -1.06232593e-26 -1.36205639e-10]] stress = [-8.91609594e-44 -8.99939354e-44 -7.22072879e-13 -2.45520199e-29 1.15425697e-30 3.92472020e-47] energy per atom = -2.5579999900894785 =============================================== 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