element(s): ['La', 'O'] AFLOW prototype label: A2B3_cI80_206_ad_e Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5339', '0.77949159', '0.10160751', '0.13973438', '0.62850126'] model name: Sim_LAMMPS_Buckingham_FangKeltyHe_2014_LaO__SM_576027677976_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['La', 'La', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.77949159 0. 0.25 ] [0.10160751 0.13973438 0.62850126]] spacegroup = 206 cell = [[11.5339, 0, 0], [0, 11.5339, 0], [0, 0, 11.5339]] ========================================= Step Time Energy fmax BFGS: 0 17:36:04 -2041.055317 1.2824 BFGS: 1 17:36:04 -2041.186156 1.2768 BFGS: 2 17:36:04 -2041.483329 1.2584 BFGS: 3 17:36:05 -2041.735463 1.2374 BFGS: 4 17:36:05 -2041.944953 1.2142 BFGS: 5 17:36:05 -2042.139172 1.1895 BFGS: 6 17:36:05 -2042.309197 1.1635 BFGS: 7 17:36:05 -2042.469018 1.1366 BFGS: 8 17:36:05 -2042.620809 1.1090 BFGS: 9 17:36:05 -2042.766713 1.0810 BFGS: 10 17:36:05 -2042.907987 1.0525 BFGS: 11 17:36:05 -2043.045447 1.0237 BFGS: 12 17:36:05 -2043.179530 0.9947 BFGS: 13 17:36:05 -2043.310353 0.9654 BFGS: 14 17:36:05 -2043.438165 0.9360 BFGS: 15 17:36:05 -2043.562688 0.9064 BFGS: 16 17:36:05 -2043.684315 0.8768 BFGS: 17 17:36:05 -2043.801982 0.8470 BFGS: 18 17:36:05 -2043.916393 0.8172 BFGS: 19 17:36:05 -2044.028071 0.7873 BFGS: 20 17:36:05 -2044.135919 0.7574 BFGS: 21 17:36:05 -2044.240342 0.7275 BFGS: 22 17:36:05 -2044.341328 0.6976 BFGS: 23 17:36:05 -2044.438553 0.6677 BFGS: 24 17:36:05 -2044.533158 0.6379 BFGS: 25 17:36:05 -2044.624800 0.6081 BFGS: 26 17:36:05 -2044.712908 0.5784 BFGS: 27 17:36:05 -2044.797845 0.5488 BFGS: 28 17:36:05 -2044.879878 0.5192 BFGS: 29 17:36:05 -2044.959880 0.4897 BFGS: 30 17:36:05 -2045.037707 0.4604 BFGS: 31 17:36:05 -2045.111858 0.4311 BFGS: 32 17:36:05 -2045.182932 0.4019 BFGS: 33 17:36:05 -2045.252682 0.3729 BFGS: 34 17:36:05 -2045.320494 0.3440 BFGS: 35 17:36:06 -2045.386536 0.3152 BFGS: 36 17:36:06 -2045.449742 0.2866 BFGS: 37 17:36:06 -2045.510931 0.2581 BFGS: 38 17:36:06 -2045.570019 0.2298 BFGS: 39 17:36:06 -2045.626768 0.2024 BFGS: 40 17:36:06 -2045.682084 0.1944 BFGS: 41 17:36:06 -2045.734090 0.1859 BFGS: 42 17:36:06 -2045.784226 0.1767 BFGS: 43 17:36:06 -2045.831398 0.1668 BFGS: 44 17:36:06 -2045.875806 0.1559 BFGS: 45 17:36:06 -2045.917253 0.1440 BFGS: 46 17:36:06 -2045.954635 0.1307 BFGS: 47 17:36:06 -2045.996179 0.1160 BFGS: 48 17:36:06 -2046.025785 0.0990 BFGS: 49 17:36:06 -2046.049563 0.0854 BFGS: 50 17:36:06 -2046.064490 0.0814 BFGS: 51 17:36:06 -2046.073314 0.0716 BFGS: 52 17:36:06 -2046.085667 0.0357 BFGS: 53 17:36:06 -2046.088865 0.0066 BFGS: 54 17:36:06 -2046.089134 0.0041 BFGS: 55 17:36:06 -2046.089041 0.0023 BFGS: 56 17:36:06 -2046.088990 0.0015 BFGS: 57 17:36:06 -2046.088965 0.0003 BFGS: 58 17:36:06 -2046.088973 0.0002 BFGS: 59 17:36:06 -2046.088969 0.0002 BFGS: 60 17:36:06 -2046.088937 0.0001 BFGS: 61 17:36:06 -2046.088979 0.0000 BFGS: 62 17:36:06 -2046.089028 0.0000 BFGS: 63 17:36:06 -2046.088999 0.0000 BFGS: 64 17:36:06 -2046.088939 0.0000 BFGS: 65 17:36:06 -2046.088935 0.0000 BFGS: 66 17:36:06 -2046.088952 0.0000 BFGS: 67 17:36:06 -2046.088985 0.0000 BFGS: 68 17:36:06 -2046.088984 0.0000 BFGS: 69 17:36:06 -2046.088979 0.0000 BFGS: 70 17:36:07 -2046.088983 0.0000 BFGS: 71 17:36:07 -2046.088963 0.0000 BFGS: 72 17:36:07 -2046.088947 0.0000 BFGS: 73 17:36:07 -2046.088937 0.0000 BFGS: 74 17:36:07 -2046.088976 0.0000 BFGS: 75 17:36:07 -2046.089004 0.0000 BFGS: 76 17:36:07 -2046.088964 0.0000 BFGS: 77 17:36:07 -2046.088999 0.0000 BFGS: 78 17:36:07 -2046.088983 0.0000 BFGS: 79 17:36:07 -2046.089006 0.0000 BFGS: 80 17:36:07 -2046.088978 0.0000 BFGS: 81 17:36:07 -2046.088995 0.0000 BFGS: 82 17:36:07 -2046.088983 0.0000 BFGS: 83 17:36:07 -2046.088955 0.0000 BFGS: 84 17:36:07 -2046.088991 0.0000 BFGS: 85 17:36:07 -2046.089004 0.0000 BFGS: 86 17:36:07 -2046.088981 0.0000 BFGS: 87 17:36:07 -2046.088997 0.0000 BFGS: 88 17:36:07 -2046.088972 0.0000 BFGS: 89 17:36:07 -2046.088977 0.0000 BFGS: 90 17:36:07 -2046.088966 0.0000 BFGS: 91 17:36:07 -2046.088977 0.0000 BFGS: 92 17:36:07 -2046.088967 0.0000 BFGS: 93 17:36:07 -2046.088977 0.0000 BFGS: 94 17:36:07 -2046.088967 0.0000 BFGS: 95 17:36:07 -2046.088978 0.0000 BFGS: 96 17:36:07 -2046.088967 0.0000 BFGS: 97 17:36:07 -2046.088978 0.0000 BFGS: 98 17:36:07 -2046.088967 0.0000 BFGS: 99 17:36:07 -2046.088978 0.0000 BFGS: 100 17:36:07 -2046.088967 0.0000 BFGS: 101 17:36:07 -2046.088978 0.0000 BFGS: 102 17:36:07 -2046.088967 0.0000 BFGS: 103 17:36:07 -2046.088978 0.0000 BFGS: 104 17:36:07 -2046.088967 0.0000 BFGS: 105 17:36:08 -2046.088978 0.0000 BFGS: 106 17:36:08 -2046.088967 0.0000 BFGS: 107 17:36:08 -2046.088978 0.0000 BFGS: 108 17:36:08 -2046.088967 0.0000 BFGS: 109 17:36:08 -2046.088977 0.0000 BFGS: 110 17:36:08 -2046.088967 0.0000 BFGS: 111 17:36:08 -2046.088977 0.0000 BFGS: 112 17:36:08 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523 17:36:20 -2046.088987 0.0000 BFGS: 524 17:36:20 -2046.088987 0.0000 BFGS: 525 17:36:20 -2046.088987 0.0000 BFGS: 526 17:36:20 -2046.088987 0.0000 BFGS: 527 17:36:21 -2046.088987 0.0000 BFGS: 528 17:36:21 -2046.088987 0.0000 BFGS: 529 17:36:21 -2046.088987 0.0000 BFGS: 530 17:36:21 -2046.088987 0.0000 BFGS: 531 17:36:21 -2046.088987 0.0000 BFGS: 532 17:36:21 -2046.088987 0.0000 BFGS: 533 17:36:21 -2046.088987 0.0000 BFGS: 534 17:36:21 -2046.088987 0.0000 BFGS: 535 17:36:21 -2046.088987 0.0000 BFGS: 536 17:36:21 -2046.088987 0.0000 BFGS: 537 17:36:21 -2046.088987 0.0000 BFGS: 538 17:36:21 -2046.088987 0.0000 BFGS: 539 17:36:21 -2046.088987 0.0000 BFGS: 540 17:36:21 -2046.088987 0.0000 BFGS: 541 17:36:21 -2046.088987 0.0000 BFGS: 542 17:36:21 -2046.088987 0.0000 BFGS: 543 17:36:21 -2046.088987 0.0000 BFGS: 544 17:36:21 -2046.088987 0.0000 BFGS: 545 17:36:21 -2046.088987 0.0000 BFGS: 546 17:36:21 -2046.088987 0.0000 Minimization converged after 546 steps. Maximum force component: 8.234609207861167e-09 eV/Angstrom Maximum stress component: 1.2816784867222154e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.61072572e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.61072572e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] 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[9.00813848e-01 1.39758420e-01 1.31078255e-01] [8.68921745e-01 4.00813848e-01 3.60241580e-01] [3.68921745e-01 9.91861520e-02 6.39758420e-01] [6.31078255e-01 5.99186152e-01 8.60241580e-01] [1.31078255e-01 9.00813848e-01 1.39758420e-01] [3.60241580e-01 8.68921745e-01 4.00813848e-01] [6.39758420e-01 3.68921745e-01 9.91861520e-02] [8.60241580e-01 6.31078255e-01 5.99186152e-01] [1.39758420e-01 1.31078255e-01 9.00813848e-01]] cellpar = Cell([[11.197409145103906, -8.538895674878688e-38, 0.0], [-1.441180840658483e-37, 11.197409145103906, 0.0], [0.0, 0.0, 11.197409145103906]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.89196035e-09 7.36099860e-31 1.65622468e-30] [-4.89196035e-09 1.47219972e-30 3.31244937e-30] [-4.89196035e-09 -3.68049930e-31 -9.20124824e-31] [ 4.89196035e-09 1.84024965e-30 -3.68049930e-31] [ 2.20829958e-30 4.89196035e-09 2.76037447e-30] [ 2.94439944e-30 -4.89196035e-09 -4.41659916e-30] [-1.84024965e-30 -4.89196035e-09 0.00000000e+00] [ 1.47219972e-30 4.89196035e-09 0.00000000e+00] [ 1.47219972e-30 2.20829958e-30 4.89196035e-09] [-1.47219972e-30 2.94439944e-30 -4.89196035e-09] [ 3.68049930e-31 -1.47219972e-30 -4.89196035e-09] [ 2.39232454e-30 2.02427461e-30 4.89196035e-09] [-4.89196035e-09 -7.36099860e-31 1.47219972e-30] [ 4.89196035e-09 1.47219972e-30 -4.04854923e-30] [ 4.89196035e-09 7.36099860e-31 -2.94439944e-30] [-4.89196035e-09 7.36099860e-31 3.31244937e-30] [-2.20829958e-30 -4.89196035e-09 1.84024965e-31] [ 2.20829958e-30 4.89196035e-09 1.47219972e-30] [-6.99294867e-30 4.89196035e-09 0.00000000e+00] [ 6.29627750e-47 -4.89196035e-09 0.00000000e+00] [-9.47409352e-69 7.36099860e-31 -4.89196035e-09] [ 1.47219972e-30 -3.68049930e-30 4.89196035e-09] [ 7.36099860e-31 -1.47219972e-30 4.89196035e-09] [ 5.52074895e-31 -2.94439944e-30 -4.89196035e-09] [ 6.03673543e-09 -4.69989050e-10 -8.23460921e-09] [-6.03673543e-09 4.69989050e-10 -8.23460921e-09] [-6.03673543e-09 -4.69989050e-10 8.23460921e-09] [ 6.03673543e-09 4.69989050e-10 8.23460921e-09] [-8.23460921e-09 6.03673543e-09 -4.69989050e-10] [-8.23460921e-09 -6.03673543e-09 4.69989050e-10] [ 8.23460921e-09 -6.03673543e-09 -4.69989050e-10] [ 8.23460921e-09 6.03673543e-09 4.69989050e-10] [-4.69989050e-10 -8.23460921e-09 6.03673543e-09] [ 4.69989050e-10 -8.23460921e-09 -6.03673543e-09] [-4.69989050e-10 8.23460921e-09 -6.03673543e-09] [ 4.69989050e-10 8.23460921e-09 6.03673543e-09] [ 6.03673543e-09 -4.69989050e-10 -8.23460921e-09] [-6.03673543e-09 4.69989050e-10 -8.23460921e-09] [-6.03673543e-09 -4.69989050e-10 8.23460921e-09] [ 6.03673543e-09 4.69989050e-10 8.23460921e-09] [-8.23460921e-09 6.03673543e-09 -4.69989050e-10] [-8.23460921e-09 -6.03673543e-09 4.69989050e-10] [ 8.23460921e-09 -6.03673543e-09 -4.69989050e-10] [ 8.23460921e-09 6.03673543e-09 4.69989050e-10] [-4.69989050e-10 -8.23460921e-09 6.03673543e-09] [ 4.69989050e-10 -8.23460921e-09 -6.03673543e-09] [-4.69989050e-10 8.23460921e-09 -6.03673543e-09] [ 4.69989050e-10 8.23460921e-09 6.03673543e-09] [-6.03673543e-09 4.69989050e-10 8.23460921e-09] [ 6.03673543e-09 -4.69989050e-10 8.23460921e-09] [ 6.03673543e-09 4.69989050e-10 -8.23460921e-09] [-6.03673543e-09 -4.69989050e-10 -8.23460921e-09] [ 8.23460921e-09 -6.03673543e-09 4.69989050e-10] [ 8.23460921e-09 6.03673543e-09 -4.69989050e-10] [-8.23460921e-09 6.03673543e-09 4.69989050e-10] [-8.23460921e-09 -6.03673543e-09 -4.69989050e-10] [ 4.69989050e-10 8.23460921e-09 -6.03673543e-09] [-4.69989050e-10 8.23460921e-09 6.03673543e-09] [ 4.69989050e-10 -8.23460921e-09 6.03673543e-09] [-4.69989050e-10 -8.23460921e-09 -6.03673543e-09] [-6.03673543e-09 4.69989050e-10 8.23460921e-09] [ 6.03673543e-09 -4.69989050e-10 8.23460921e-09] [ 6.03673543e-09 4.69989050e-10 -8.23460921e-09] [-6.03673543e-09 -4.69989050e-10 -8.23460921e-09] [ 8.23460921e-09 -6.03673543e-09 4.69989050e-10] [ 8.23460921e-09 6.03673543e-09 -4.69989050e-10] [-8.23460921e-09 6.03673543e-09 4.69989050e-10] [-8.23460921e-09 -6.03673543e-09 -4.69989050e-10] [ 4.69989050e-10 8.23460921e-09 -6.03673543e-09] [-4.69989050e-10 8.23460921e-09 6.03673543e-09] [ 4.69989050e-10 -8.23460921e-09 6.03673543e-09] [-4.69989050e-10 -8.23460921e-09 -6.03673543e-09]] stress = [1.28167849e-10 1.28167849e-10 1.28167849e-10 0.00000000e+00 0.00000000e+00 1.04861023e-33] energy per atom = -25.57611234105798 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0