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 17:06:18 -2041.055317 1.282425 BFGS: 1 17:06:19 -2041.186156 1.276766 BFGS: 2 17:06:20 -2041.483329 1.258425 BFGS: 3 17:06:21 -2041.735463 1.237442 BFGS: 4 17:06:22 -2041.944953 1.214182 BFGS: 5 17:06:24 -2042.139172 1.189515 BFGS: 6 17:06:25 -2042.309197 1.163500 BFGS: 7 17:06:27 -2042.469018 1.136609 BFGS: 8 17:06:28 -2042.620809 1.109046 BFGS: 9 17:06:30 -2042.766713 1.080967 BFGS: 10 17:06:31 -2042.907987 1.052492 BFGS: 11 17:06:32 -2043.045447 1.023698 BFGS: 12 17:06:34 -2043.179530 0.994652 BFGS: 13 17:06:35 -2043.310353 0.965402 BFGS: 14 17:06:37 -2043.438165 0.935982 BFGS: 15 17:06:39 -2043.562688 0.906425 BFGS: 16 17:06:41 -2043.684315 0.876762 BFGS: 17 17:06:42 -2043.801982 0.847003 BFGS: 18 17:06:45 -2043.916393 0.817178 BFGS: 19 17:06:46 -2044.028071 0.787316 BFGS: 20 17:06:48 -2044.135919 0.757420 BFGS: 21 17:06:50 -2044.240342 0.727512 BFGS: 22 17:06:52 -2044.341328 0.697612 BFGS: 23 17:06:55 -2044.438553 0.667728 BFGS: 24 17:06:56 -2044.533158 0.637889 BFGS: 25 17:06:58 -2044.624800 0.608141 BFGS: 26 17:07:00 -2044.712908 0.578413 BFGS: 27 17:07:01 -2044.797845 0.548758 BFGS: 28 17:07:02 -2044.879878 0.519192 BFGS: 29 17:07:03 -2044.959880 0.489723 BFGS: 30 17:07:04 -2045.037707 0.460405 BFGS: 31 17:07:06 -2045.111858 0.431146 BFGS: 32 17:07:07 -2045.182932 0.401879 BFGS: 33 17:07:08 -2045.252682 0.372861 BFGS: 34 17:07:10 -2045.320494 0.343972 BFGS: 35 17:07:13 -2045.386536 0.315221 BFGS: 36 17:07:14 -2045.449742 0.286594 BFGS: 37 17:07:16 -2045.510931 0.258105 BFGS: 38 17:07:17 -2045.570019 0.229759 BFGS: 39 17:07:20 -2045.626768 0.202359 BFGS: 40 17:07:20 -2045.682084 0.194399 BFGS: 41 17:07:21 -2045.734090 0.185876 BFGS: 42 17:07:22 -2045.784226 0.176705 BFGS: 43 17:07:22 -2045.831398 0.166761 BFGS: 44 17:07:24 -2045.875806 0.155903 BFGS: 45 17:07:25 -2045.917253 0.143964 BFGS: 46 17:07:27 -2045.954635 0.130730 BFGS: 47 17:07:28 -2045.996179 0.116002 BFGS: 48 17:07:29 -2046.025785 0.099030 BFGS: 49 17:07:31 -2046.049563 0.085388 BFGS: 50 17:07:32 -2046.064490 0.081424 BFGS: 51 17:07:34 -2046.073314 0.071604 BFGS: 52 17:07:36 -2046.085667 0.035687 BFGS: 53 17:07:39 -2046.088865 0.006591 BFGS: 54 17:07:41 -2046.089134 0.004068 BFGS: 55 17:07:42 -2046.089041 0.002326 BFGS: 56 17:07:43 -2046.088990 0.001455 BFGS: 57 17:07:44 -2046.088965 0.000268 BFGS: 58 17:07:45 -2046.088973 0.000193 BFGS: 59 17:07:46 -2046.088969 0.000151 BFGS: 60 17:07:47 -2046.088937 0.000089 BFGS: 61 17:07:48 -2046.088979 0.000027 BFGS: 62 17:07:49 -2046.089028 0.000014 BFGS: 63 17:07:50 -2046.088999 0.000010 BFGS: 64 17:07:51 -2046.088939 0.000004 BFGS: 65 17:07:52 -2046.088935 0.000002 BFGS: 66 17:07:53 -2046.088952 0.000002 BFGS: 67 17:07:55 -2046.088985 0.000001 BFGS: 68 17:07:57 -2046.088984 0.000001 BFGS: 69 17:07:58 -2046.088979 0.000001 BFGS: 70 17:07:59 -2046.088983 0.000001 BFGS: 71 17:08:00 -2046.088962 0.000002 BFGS: 72 17:08:01 -2046.088947 0.000000 BFGS: 73 17:08:02 -2046.088937 0.000000 BFGS: 74 17:08:03 -2046.088976 0.000001 BFGS: 75 17:08:05 -2046.088984 0.000017 BFGS: 76 17:08:07 -2046.088964 0.000002 BFGS: 77 17:08:08 -2046.088999 0.000002 BFGS: 78 17:08:09 -2046.088980 0.000001 BFGS: 79 17:08:11 -2046.089007 0.000001 BFGS: 80 17:08:13 -2046.088978 0.000001 BFGS: 81 17:08:16 -2046.088996 0.000001 BFGS: 82 17:08:18 -2046.088982 0.000001 BFGS: 83 17:08:20 -2046.088998 0.000001 BFGS: 84 17:08:24 -2046.088984 0.000001 BFGS: 85 17:08:25 -2046.089027 0.000001 BFGS: 86 17:08:26 -2046.088962 0.000001 BFGS: 87 17:08:28 -2046.088968 0.000001 BFGS: 88 17:08:30 -2046.088984 0.000001 BFGS: 89 17:08:31 -2046.088979 0.000001 BFGS: 90 17:08:33 -2046.088980 0.000001 BFGS: 91 17:08:34 -2046.088980 0.000001 BFGS: 92 17:08:35 -2046.088979 0.000000 BFGS: 93 17:08:36 -2046.088978 0.000000 BFGS: 94 17:08:38 -2046.088977 0.000000 BFGS: 95 17:08:39 -2046.088977 0.000000 BFGS: 96 17:08:40 -2046.088976 0.000000 BFGS: 97 17:08:41 -2046.088975 0.000000 BFGS: 98 17:08:42 -2046.088975 0.000000 BFGS: 99 17:08:43 -2046.088974 0.000000 BFGS: 100 17:08:44 -2046.088965 0.000000 BFGS: 101 17:08:46 -2046.088972 0.000000 BFGS: 102 17:08:49 -2046.088974 0.000000 BFGS: 103 17:08:50 -2046.088973 0.000000 BFGS: 104 17:08:52 -2046.088972 0.000000 BFGS: 105 17:08:54 -2046.088963 0.000000 BFGS: 106 17:08:56 -2046.088972 0.000000 BFGS: 107 17:08:59 -2046.088972 0.000000 BFGS: 108 17:09:01 -2046.088971 0.000000 BFGS: 109 17:09:04 -2046.088962 0.000000 BFGS: 110 17:09:06 -2046.088971 0.000000 BFGS: 111 17:09:08 -2046.088971 0.000000 BFGS: 112 17:09:10 -2046.088970 0.000000 BFGS: 113 17:09:11 -2046.088961 0.000000 BFGS: 114 17:09:13 -2046.088971 0.000000 BFGS: 115 17:09:16 -2046.088970 0.000000 BFGS: 116 17:09:18 -2046.088970 0.000000 BFGS: 117 17:09:20 -2046.088997 0.000001 BFGS: 118 17:09:21 -2046.089008 0.000001 BFGS: 119 17:09:22 -2046.088995 0.000001 BFGS: 120 17:09:23 -2046.089008 0.000001 BFGS: 121 17:09:24 -2046.088995 0.000001 BFGS: 122 17:09:26 -2046.089007 0.000001 BFGS: 123 17:09:28 -2046.088997 0.000000 BFGS: 124 17:09:30 -2046.088998 0.000000 BFGS: 125 17:09:32 -2046.088998 0.000000 BFGS: 126 17:09:34 -2046.089005 0.000000 BFGS: 127 17:09:36 -2046.088996 0.000000 BFGS: 128 17:09:37 -2046.088990 0.000000 BFGS: 129 17:09:39 -2046.088997 0.000000 BFGS: 130 17:09:41 -2046.088989 0.000000 BFGS: 131 17:09:43 -2046.088997 0.000000 BFGS: 132 17:09:46 -2046.088989 0.000000 BFGS: 133 17:09:47 -2046.088996 0.000000 BFGS: 134 17:09:49 -2046.088988 0.000000 BFGS: 135 17:09:50 -2046.088989 0.000000 BFGS: 136 17:09:52 -2046.088989 0.000000 BFGS: 137 17:09:53 -2046.088989 0.000000 BFGS: 138 17:09:56 -2046.088989 0.000000 BFGS: 139 17:09:59 -2046.088989 0.000000 BFGS: 140 17:10:02 -2046.088988 0.000000 BFGS: 141 17:10:04 -2046.088988 0.000000 BFGS: 142 17:10:05 -2046.088988 0.000000 BFGS: 143 17:10:06 -2046.088988 0.000000 BFGS: 144 17:10:08 -2046.088988 0.000000 BFGS: 145 17:10:10 -2046.088988 0.000000 BFGS: 146 17:10:10 -2046.088988 0.000000 BFGS: 147 17:10:12 -2046.088988 0.000000 BFGS: 148 17:10:13 -2046.088988 0.000000 BFGS: 149 17:10:14 -2046.088988 0.000000 BFGS: 150 17:10:16 -2046.088988 0.000000 BFGS: 151 17:10:17 -2046.088988 0.000000 BFGS: 152 17:10:19 -2046.088988 0.000000 BFGS: 153 17:10:22 -2046.088988 0.000000 BFGS: 154 17:10:23 -2046.088988 0.000000 BFGS: 155 17:10:25 -2046.088988 0.000000 BFGS: 156 17:10:26 -2046.088988 0.000000 BFGS: 157 17:10:26 -2046.088988 0.000000 BFGS: 158 17:10:27 -2046.088988 0.000000 BFGS: 159 17:10:29 -2046.088988 0.000000 BFGS: 160 17:10:30 -2046.088988 0.000000 BFGS: 161 17:10:31 -2046.088988 0.000000 BFGS: 162 17:10:33 -2046.088988 0.000000 Minimization converged after 162 steps. Maximum force component: 7.256599090628562e-09 eV/Angstrom Maximum stress component: 4.95254751998449e-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] [6.52681429e-54 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.52681429e-54 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [7.78875001e-01 4.96924465e-34 2.50000000e-01] [7.21124999e-01 4.97436191e-34 7.50000000e-01] [2.21124999e-01 5.00000000e-01 2.50000000e-01] [2.78875001e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.78875001e-01 0.00000000e+00] [7.50000000e-01 7.21124999e-01 0.00000000e+00] [2.50000000e-01 2.21124999e-01 5.00000000e-01] [7.50000000e-01 2.78875001e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.78875001e-01] [0.00000000e+00 7.50000000e-01 7.21124999e-01] [5.00000000e-01 2.50000000e-01 2.21124999e-01] [5.00000000e-01 7.50000000e-01 2.78875001e-01] [2.21124999e-01 0.00000000e+00 7.50000000e-01] [2.78875001e-01 0.00000000e+00 2.50000000e-01] [7.78875001e-01 5.00000000e-01 7.50000000e-01] [7.21124999e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.21124999e-01 4.12153028e-37] [2.50000000e-01 2.78875001e-01 3.31314855e-37] [7.50000000e-01 7.78875001e-01 5.00000000e-01] [2.50000000e-01 7.21124999e-01 5.00000000e-01] [3.33552598e-34 7.50000000e-01 2.21124999e-01] [1.33409606e-33 2.50000000e-01 2.78875001e-01] [5.00000000e-01 7.50000000e-01 7.78875001e-01] [5.00000000e-01 2.50000000e-01 7.21124999e-01] [9.91861520e-02 1.39758420e-01 6.31078255e-01] [4.00813848e-01 8.60241580e-01 1.31078255e-01] [9.00813848e-01 6.39758420e-01 8.68921745e-01] [5.99186152e-01 3.60241580e-01 3.68921745e-01] [6.31078255e-01 9.91861520e-02 1.39758420e-01] [1.31078255e-01 4.00813848e-01 8.60241580e-01] [8.68921745e-01 9.00813848e-01 6.39758420e-01] [3.68921745e-01 5.99186152e-01 3.60241580e-01] [1.39758420e-01 6.31078255e-01 9.91861520e-02] [8.60241580e-01 1.31078255e-01 4.00813848e-01] [6.39758420e-01 8.68921745e-01 9.00813848e-01] [3.60241580e-01 3.68921745e-01 5.99186152e-01] [5.99186152e-01 6.39758420e-01 1.31078255e-01] [9.00813848e-01 3.60241580e-01 6.31078255e-01] [4.00813848e-01 1.39758420e-01 3.68921745e-01] [9.91861520e-02 8.60241580e-01 8.68921745e-01] [1.31078255e-01 5.99186152e-01 6.39758420e-01] [6.31078255e-01 9.00813848e-01 3.60241580e-01] [3.68921745e-01 4.00813848e-01 1.39758420e-01] [8.68921745e-01 9.91861520e-02 8.60241580e-01] [6.39758420e-01 1.31078255e-01 5.99186152e-01] [3.60241580e-01 6.31078255e-01 9.00813848e-01] [1.39758420e-01 3.68921745e-01 4.00813848e-01] [8.60241580e-01 8.68921745e-01 9.91861520e-02] [9.00813848e-01 8.60241580e-01 3.68921745e-01] [5.99186152e-01 1.39758420e-01 8.68921745e-01] [9.91861520e-02 3.60241580e-01 1.31078255e-01] [4.00813848e-01 6.39758420e-01 6.31078255e-01] [3.68921745e-01 9.00813848e-01 8.60241580e-01] [8.68921745e-01 5.99186152e-01 1.39758420e-01] [1.31078255e-01 9.91861520e-02 3.60241580e-01] [6.31078255e-01 4.00813848e-01 6.39758420e-01] [8.60241580e-01 3.68921745e-01 9.00813848e-01] [1.39758420e-01 8.68921745e-01 5.99186152e-01] [3.60241580e-01 1.31078255e-01 9.91861520e-02] [6.39758420e-01 6.31078255e-01 4.00813848e-01] [4.00813848e-01 3.60241580e-01 8.68921745e-01] [9.91861520e-02 6.39758420e-01 3.68921745e-01] [5.99186152e-01 8.60241580e-01 6.31078255e-01] [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([[11.19740914620259, -5.158471577367929e-37, 0.0], [1.581038101967929e-37, 11.19740914620259, 0.0], [0.0, 0.0, 11.19740914620259]]) 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] [ 3.50634689e-09 -4.78464909e-30 7.36099860e-31] [-3.50634689e-09 -4.32458668e-30 2.94439944e-30] [-3.50634689e-09 1.47219972e-30 0.00000000e+00] [ 3.50634689e-09 -1.84024965e-30 2.57634951e-30] [-1.47219972e-30 3.50634689e-09 -2.20829958e-30] [-6.07282384e-30 -3.50634689e-09 -7.36099860e-31] [-2.20829958e-30 -3.50634689e-09 -5.15269902e-30] [ 4.95084886e-47 3.50634689e-09 -2.20829958e-30] [ 1.10414979e-30 -1.84024965e-31 3.50634689e-09] [-1.10414979e-30 -2.94439944e-30 -3.50634689e-09] [-5.15269902e-30 -1.65622468e-30 -3.50634689e-09] [-2.20829958e-30 1.01732914e-67 3.50634689e-09] [-3.50634689e-09 -3.68049930e-31 -7.36099860e-31] [ 3.50634689e-09 4.41659916e-30 7.36099860e-31] [ 3.50634689e-09 2.02427461e-30 9.20124825e-31] [-3.50634689e-09 2.02427461e-30 -1.84024965e-30] [-3.22043689e-30 -3.50634689e-09 4.32458668e-30] [-2.20829958e-30 3.50634689e-09 2.02427461e-30] [-5.52074895e-31 3.50634689e-09 2.02427461e-30] [ 1.47219972e-30 -3.50634689e-09 -3.68049930e-31] [ 2.57634951e-30 -3.68049930e-31 -3.50634689e-09] [ 1.84024965e-30 -3.31244937e-30 3.50634689e-09] [ 4.96867405e-30 -7.36099860e-31 3.50634689e-09] [ 1.47219972e-30 1.84024965e-30 -3.50634689e-09] [ 7.25659909e-09 -2.80842445e-09 -5.76532608e-09] [-7.25659909e-09 2.80842445e-09 -5.76532608e-09] [-7.25659909e-09 -2.80842445e-09 5.76532608e-09] [ 7.25659909e-09 2.80842445e-09 5.76532608e-09] [-5.76532608e-09 7.25659909e-09 -2.80842445e-09] [-5.76532608e-09 -7.25659909e-09 2.80842445e-09] [ 5.76532608e-09 -7.25659909e-09 -2.80842445e-09] [ 5.76532608e-09 7.25659909e-09 2.80842445e-09] [-2.80842445e-09 -5.76532608e-09 7.25659909e-09] [ 2.80842445e-09 -5.76532608e-09 -7.25659909e-09] [-2.80842445e-09 5.76532608e-09 -7.25659909e-09] [ 2.80842445e-09 5.76532608e-09 7.25659909e-09] [ 7.25659909e-09 -2.80842445e-09 -5.76532608e-09] [-7.25659909e-09 2.80842445e-09 -5.76532608e-09] [-7.25659909e-09 -2.80842445e-09 5.76532608e-09] [ 7.25659909e-09 2.80842445e-09 5.76532608e-09] [-5.76532608e-09 7.25659909e-09 -2.80842445e-09] [-5.76532608e-09 -7.25659909e-09 2.80842445e-09] [ 5.76532608e-09 -7.25659909e-09 -2.80842445e-09] [ 5.76532608e-09 7.25659909e-09 2.80842445e-09] [-2.80842445e-09 -5.76532608e-09 7.25659909e-09] [ 2.80842445e-09 -5.76532608e-09 -7.25659909e-09] [-2.80842445e-09 5.76532608e-09 -7.25659909e-09] [ 2.80842445e-09 5.76532608e-09 7.25659909e-09] [-7.25659909e-09 2.80842445e-09 5.76532608e-09] [ 7.25659909e-09 -2.80842445e-09 5.76532608e-09] [ 7.25659909e-09 2.80842445e-09 -5.76532608e-09] [-7.25659909e-09 -2.80842445e-09 -5.76532608e-09] [ 5.76532608e-09 -7.25659909e-09 2.80842445e-09] [ 5.76532608e-09 7.25659909e-09 -2.80842445e-09] [-5.76532608e-09 7.25659909e-09 2.80842445e-09] [-5.76532608e-09 -7.25659909e-09 -2.80842445e-09] [ 2.80842445e-09 5.76532608e-09 -7.25659909e-09] [-2.80842445e-09 5.76532608e-09 7.25659909e-09] [ 2.80842445e-09 -5.76532608e-09 7.25659909e-09] [-2.80842445e-09 -5.76532608e-09 -7.25659909e-09] [-7.25659909e-09 2.80842445e-09 5.76532608e-09] [ 7.25659909e-09 -2.80842445e-09 5.76532608e-09] [ 7.25659909e-09 2.80842445e-09 -5.76532608e-09] [-7.25659909e-09 -2.80842445e-09 -5.76532608e-09] [ 5.76532608e-09 -7.25659909e-09 2.80842445e-09] [ 5.76532608e-09 7.25659909e-09 -2.80842445e-09] [-5.76532608e-09 7.25659909e-09 2.80842445e-09] [-5.76532608e-09 -7.25659909e-09 -2.80842445e-09] [ 2.80842445e-09 5.76532608e-09 -7.25659909e-09] [-2.80842445e-09 5.76532608e-09 7.25659909e-09] [ 2.80842445e-09 -5.76532608e-09 7.25659909e-09] [-2.80842445e-09 -5.76532608e-09 -7.25659909e-09]] stress = [ 4.95254752e-10 4.95254752e-10 4.95254752e-10 0.00000000e+00 0.00000000e+00 -2.09722045e-33] energy per atom = -25.57611234395024 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0