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 16:03:37 -2041.055317 1.282425 BFGS: 1 16:03:37 -2041.186156 1.276766 BFGS: 2 16:03:38 -2041.483329 1.258425 BFGS: 3 16:03:39 -2041.735463 1.237442 BFGS: 4 16:03:40 -2041.944953 1.214182 BFGS: 5 16:03:41 -2042.139172 1.189515 BFGS: 6 16:03:42 -2042.309197 1.163500 BFGS: 7 16:03:43 -2042.469018 1.136609 BFGS: 8 16:03:44 -2042.620809 1.109046 BFGS: 9 16:03:44 -2042.766713 1.080967 BFGS: 10 16:03:45 -2042.907987 1.052492 BFGS: 11 16:03:46 -2043.045447 1.023698 BFGS: 12 16:03:47 -2043.179530 0.994652 BFGS: 13 16:03:48 -2043.310353 0.965402 BFGS: 14 16:03:49 -2043.438165 0.935982 BFGS: 15 16:03:50 -2043.562688 0.906425 BFGS: 16 16:03:51 -2043.684315 0.876762 BFGS: 17 16:03:51 -2043.801982 0.847003 BFGS: 18 16:03:52 -2043.916393 0.817178 BFGS: 19 16:03:53 -2044.028071 0.787316 BFGS: 20 16:03:54 -2044.135919 0.757420 BFGS: 21 16:03:55 -2044.240342 0.727512 BFGS: 22 16:03:56 -2044.341328 0.697612 BFGS: 23 16:03:57 -2044.438553 0.667728 BFGS: 24 16:03:58 -2044.533158 0.637889 BFGS: 25 16:03:58 -2044.624800 0.608141 BFGS: 26 16:04:00 -2044.712908 0.578413 BFGS: 27 16:04:01 -2044.797845 0.548758 BFGS: 28 16:04:02 -2044.879878 0.519192 BFGS: 29 16:04:03 -2044.959880 0.489723 BFGS: 30 16:04:03 -2045.037707 0.460405 BFGS: 31 16:04:05 -2045.111858 0.431146 BFGS: 32 16:04:06 -2045.182932 0.401879 BFGS: 33 16:04:07 -2045.252682 0.372861 BFGS: 34 16:04:08 -2045.320494 0.343972 BFGS: 35 16:04:09 -2045.386536 0.315221 BFGS: 36 16:04:10 -2045.449742 0.286594 BFGS: 37 16:04:11 -2045.510931 0.258105 BFGS: 38 16:04:12 -2045.570019 0.229759 BFGS: 39 16:04:13 -2045.626768 0.202359 BFGS: 40 16:04:14 -2045.682084 0.194399 BFGS: 41 16:04:15 -2045.734090 0.185876 BFGS: 42 16:04:16 -2045.784226 0.176705 BFGS: 43 16:04:17 -2045.831398 0.166761 BFGS: 44 16:04:18 -2045.875806 0.155903 BFGS: 45 16:04:19 -2045.917253 0.143964 BFGS: 46 16:04:20 -2045.954635 0.130730 BFGS: 47 16:04:21 -2045.996179 0.116002 BFGS: 48 16:04:22 -2046.025785 0.099030 BFGS: 49 16:04:23 -2046.049563 0.085388 BFGS: 50 16:04:24 -2046.064490 0.081424 BFGS: 51 16:04:25 -2046.073314 0.071604 BFGS: 52 16:04:26 -2046.085667 0.035687 BFGS: 53 16:04:27 -2046.088865 0.006591 BFGS: 54 16:04:28 -2046.089134 0.004068 BFGS: 55 16:04:29 -2046.089041 0.002326 BFGS: 56 16:04:30 -2046.088990 0.001455 BFGS: 57 16:04:31 -2046.088965 0.000268 BFGS: 58 16:04:31 -2046.088973 0.000193 BFGS: 59 16:04:33 -2046.088969 0.000151 BFGS: 60 16:04:34 -2046.088937 0.000089 BFGS: 61 16:04:35 -2046.088979 0.000027 BFGS: 62 16:04:36 -2046.089028 0.000014 BFGS: 63 16:04:37 -2046.088999 0.000010 BFGS: 64 16:04:38 -2046.088939 0.000004 BFGS: 65 16:04:39 -2046.088935 0.000002 BFGS: 66 16:04:41 -2046.088952 0.000002 BFGS: 67 16:04:42 -2046.088985 0.000001 BFGS: 68 16:04:43 -2046.088984 0.000001 BFGS: 69 16:04:44 -2046.088979 0.000001 BFGS: 70 16:04:45 -2046.088983 0.000001 BFGS: 71 16:04:46 -2046.088963 0.000002 BFGS: 72 16:04:47 -2046.088947 0.000000 BFGS: 73 16:04:48 -2046.088937 0.000000 BFGS: 74 16:04:49 -2046.088976 0.000001 BFGS: 75 16:04:50 -2046.089004 0.000016 BFGS: 76 16:04:51 -2046.088964 0.000003 BFGS: 77 16:04:52 -2046.088999 0.000002 BFGS: 78 16:04:52 -2046.088983 0.000001 BFGS: 79 16:04:53 -2046.089006 0.000001 BFGS: 80 16:04:54 -2046.088978 0.000002 BFGS: 81 16:04:55 -2046.088995 0.000001 BFGS: 82 16:04:56 -2046.088983 0.000001 BFGS: 83 16:04:57 -2046.088955 0.000002 BFGS: 84 16:04:58 -2046.088991 0.000002 BFGS: 85 16:04:59 -2046.089004 0.000001 BFGS: 86 16:05:00 -2046.088981 0.000001 BFGS: 87 16:05:01 -2046.088997 0.000001 BFGS: 88 16:05:02 -2046.088972 0.000001 BFGS: 89 16:05:03 -2046.088977 0.000001 BFGS: 90 16:05:04 -2046.088966 0.000001 BFGS: 91 16:05:05 -2046.088977 0.000001 BFGS: 92 16:05:06 -2046.088967 0.000001 BFGS: 93 16:05:07 -2046.088977 0.000001 BFGS: 94 16:05:08 -2046.088967 0.000001 BFGS: 95 16:05:09 -2046.088978 0.000001 BFGS: 96 16:05:10 -2046.088967 0.000001 BFGS: 97 16:05:11 -2046.088978 0.000001 BFGS: 98 16:05:12 -2046.088967 0.000001 BFGS: 99 16:05:13 -2046.088978 0.000001 BFGS: 100 16:05:14 -2046.088967 0.000001 BFGS: 101 16:05:15 -2046.088978 0.000001 BFGS: 102 16:05:16 -2046.088967 0.000001 BFGS: 103 16:05:17 -2046.088978 0.000001 BFGS: 104 16:05:18 -2046.088967 0.000001 BFGS: 105 16:05:19 -2046.088978 0.000001 BFGS: 106 16:05:21 -2046.088967 0.000001 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16:05:43 -2046.088976 0.000001 BFGS: 132 16:05:44 -2046.088965 0.000001 BFGS: 133 16:05:45 -2046.088976 0.000001 BFGS: 134 16:05:46 -2046.088965 0.000001 BFGS: 135 16:05:47 -2046.088975 0.000001 BFGS: 136 16:05:47 -2046.088965 0.000001 BFGS: 137 16:05:48 -2046.088975 0.000001 BFGS: 138 16:05:49 -2046.088965 0.000001 BFGS: 139 16:05:50 -2046.088975 0.000001 BFGS: 140 16:05:51 -2046.088965 0.000001 BFGS: 141 16:05:52 -2046.088975 0.000001 BFGS: 142 16:05:52 -2046.088964 0.000001 BFGS: 143 16:05:53 -2046.088975 0.000001 BFGS: 144 16:05:54 -2046.088964 0.000001 BFGS: 145 16:05:54 -2046.088975 0.000001 BFGS: 146 16:05:55 -2046.088964 0.000001 BFGS: 147 16:05:56 -2046.088975 0.000001 BFGS: 148 16:05:57 -2046.088964 0.000000 BFGS: 149 16:05:58 -2046.088974 0.000001 BFGS: 150 16:05:59 -2046.088964 0.000000 BFGS: 151 16:05:59 -2046.088974 0.000001 BFGS: 152 16:06:00 -2046.088964 0.000000 BFGS: 153 16:06:01 -2046.088974 0.000001 BFGS: 154 16:06:02 -2046.088964 0.000000 BFGS: 155 16:06:03 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0.000000 BFGS: 545 16:10:59 -2046.088987 0.000000 BFGS: 546 16:11:00 -2046.088987 0.000000 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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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