element(s): ['Al', 'H'] AFLOW prototype label: AB3_oC48_63_ad_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4616', '1.6953386', '1.0060976', '0.051318834', '0.71556475', '0.56448639', '0.29992095', '0.20798316', '0.69310352', '0.60116324', '0.94070871'] model name: MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0. ] [0. 0.05131883 0.25 ] [0. 0.71556475 0.56448639] [0.29992095 0.20798316 0.25 ] [0.19310352 0.10116324 0.94070871]] spacegroup = 63 cell = [[6.4616, 0, 0], [0, 10.9546, 0], [0, 0, 6.501]] ========================================= Step Time Energy fmax BFGS: 0 15:46:15 -122.044261 1.689687 BFGS: 1 15:46:15 -122.675480 1.613725 BFGS: 2 15:46:15 -123.848040 1.319530 BFGS: 3 15:46:15 -124.807643 0.917803 BFGS: 4 15:46:15 -125.452088 0.366401 BFGS: 5 15:46:16 -125.693673 0.323110 BFGS: 6 15:46:16 -125.736320 0.305516 BFGS: 7 15:46:16 -125.794023 0.232820 BFGS: 8 15:46:16 -125.813462 0.238971 BFGS: 9 15:46:16 -125.944653 0.251383 BFGS: 10 15:46:16 -125.992990 0.248197 BFGS: 11 15:46:16 -126.019835 0.232204 BFGS: 12 15:46:16 -126.036821 0.208699 BFGS: 13 15:46:16 -126.044052 0.189993 BFGS: 14 15:46:16 -126.048404 0.178959 BFGS: 15 15:46:16 -126.056793 0.163592 BFGS: 16 15:46:16 -126.069489 0.148585 BFGS: 17 15:46:16 -126.083842 0.139077 BFGS: 18 15:46:16 -126.099570 0.134826 BFGS: 19 15:46:16 -126.115139 0.136552 BFGS: 20 15:46:16 -126.127772 0.145553 BFGS: 21 15:46:16 -126.135768 0.151937 BFGS: 22 15:46:17 -126.154062 0.159744 BFGS: 23 15:46:17 -126.168885 0.156958 BFGS: 24 15:46:17 -126.198850 0.156906 BFGS: 25 15:46:17 -126.228401 0.136078 BFGS: 26 15:46:17 -126.249268 0.128007 BFGS: 27 15:46:17 -126.267169 0.115440 BFGS: 28 15:46:17 -126.281789 0.104171 BFGS: 29 15:46:17 -126.293767 0.095023 BFGS: 30 15:46:17 -126.303207 0.086555 BFGS: 31 15:46:18 -126.310360 0.078010 BFGS: 32 15:46:18 -126.315446 0.069520 BFGS: 33 15:46:18 -126.318816 0.061131 BFGS: 34 15:46:18 -126.321119 0.067029 BFGS: 35 15:46:18 -126.323324 0.072940 BFGS: 36 15:46:18 -126.327948 0.077597 BFGS: 37 15:46:18 -126.334782 0.078589 BFGS: 38 15:46:18 -126.344389 0.075143 BFGS: 39 15:46:18 -126.356205 0.080461 BFGS: 40 15:46:18 -126.368897 0.118530 BFGS: 41 15:46:19 -126.364569 0.129777 BFGS: 42 15:46:19 -126.378793 0.129238 BFGS: 43 15:46:19 -126.382738 0.076683 BFGS: 44 15:46:19 -126.390577 0.068675 BFGS: 45 15:46:19 -126.396655 0.051472 BFGS: 46 15:46:19 -126.401128 0.055209 BFGS: 47 15:46:19 -126.403884 0.056588 BFGS: 48 15:46:19 -126.405629 0.047083 BFGS: 49 15:46:19 -126.406993 0.033345 BFGS: 50 15:46:19 -126.408516 0.020099 BFGS: 51 15:46:19 -126.409156 0.018480 BFGS: 52 15:46:19 -126.409374 0.018568 BFGS: 53 15:46:19 -126.409566 0.020239 BFGS: 54 15:46:19 -126.409943 0.019012 BFGS: 55 15:46:20 -126.410421 0.014459 BFGS: 56 15:46:20 -126.410765 0.012181 BFGS: 57 15:46:20 -126.410861 0.012657 BFGS: 58 15:46:20 -126.410874 0.013283 BFGS: 59 15:46:20 -126.410879 0.013389 BFGS: 60 15:46:20 -126.410898 0.013500 BFGS: 61 15:46:20 -126.410939 0.013492 BFGS: 62 15:46:20 -126.411039 0.013089 BFGS: 63 15:46:20 -126.411239 0.011692 BFGS: 64 15:46:20 -126.411541 0.009993 BFGS: 65 15:46:20 -126.411809 0.010972 BFGS: 66 15:46:20 -126.411941 0.010194 BFGS: 67 15:46:20 -126.411999 0.009482 BFGS: 68 15:46:20 -126.412062 0.008741 BFGS: 69 15:46:20 -126.412158 0.006248 BFGS: 70 15:46:20 -126.412241 0.004366 BFGS: 71 15:46:20 -126.412273 0.003978 BFGS: 72 15:46:20 -126.412278 0.004247 BFGS: 73 15:46:21 -126.412279 0.004269 BFGS: 74 15:46:21 -126.412280 0.004257 BFGS: 75 15:46:21 -126.412282 0.004179 BFGS: 76 15:46:21 -126.412288 0.003937 BFGS: 77 15:46:21 -126.412302 0.003317 BFGS: 78 15:46:21 -126.412327 0.003060 BFGS: 79 15:46:21 -126.412354 0.002494 BFGS: 80 15:46:21 -126.412368 0.001013 BFGS: 81 15:46:21 -126.412370 0.000149 BFGS: 82 15:46:21 -126.412370 0.000023 BFGS: 83 15:46:21 -126.412370 0.000003 BFGS: 84 15:46:21 -126.412370 0.000001 BFGS: 85 15:46:21 -126.412370 0.000000 BFGS: 86 15:46:22 -126.412370 0.000000 BFGS: 87 15:46:22 -126.412370 0.000000 Minimization converged after 87 steps. Maximum force component: 4.4609400332506854e-09 eV/Angstrom Maximum stress component: 5.177637731923268e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.94330084e-36] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 3.58811041e-36] [7.50000000e-01 7.50000000e-01 3.18365567e-36] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [0.00000000e+00 3.46599239e-02 2.50000000e-01] [2.16585247e-36 9.65340076e-01 7.50000000e-01] [5.00000000e-01 5.34659924e-01 2.50000000e-01] [5.00000000e-01 4.65340076e-01 7.50000000e-01] [4.37283899e-36 7.11835855e-01 5.41918110e-01] [1.58645820e-37 2.88164145e-01 4.19181100e-02] [0.00000000e+00 7.11835855e-01 9.58081890e-01] [3.72108247e-36 2.88164145e-01 4.58081890e-01] [5.00000000e-01 2.11835855e-01 5.41918110e-01] [5.00000000e-01 7.88164145e-01 4.19181100e-02] [5.00000000e-01 2.11835855e-01 9.58081890e-01] [5.00000000e-01 7.88164145e-01 4.58081890e-01] [2.81841216e-01 2.16560364e-01 2.50000000e-01] [7.18158784e-01 7.83439636e-01 7.50000000e-01] [7.18158784e-01 2.16560364e-01 2.50000000e-01] [2.81841216e-01 7.83439636e-01 7.50000000e-01] [7.81841216e-01 7.16560364e-01 2.50000000e-01] [2.18158784e-01 2.83439636e-01 7.50000000e-01] [2.18158784e-01 7.16560364e-01 2.50000000e-01] [7.81841216e-01 2.83439636e-01 7.50000000e-01] [1.81188139e-01 1.06050000e-01 9.58443373e-01] [8.18811861e-01 8.93950000e-01 4.58443373e-01] [8.18811861e-01 1.06050000e-01 5.41556627e-01] [1.81188139e-01 8.93950000e-01 4.15566274e-02] [6.81188139e-01 6.06050000e-01 9.58443373e-01] [3.18811861e-01 3.93950000e-01 4.58443373e-01] [3.18811861e-01 6.06050000e-01 5.41556627e-01] [6.81188139e-01 3.93950000e-01 4.15566274e-02] [8.18811861e-01 8.93950000e-01 4.15566274e-02] [1.81188139e-01 1.06050000e-01 5.41556627e-01] [1.81188139e-01 8.93950000e-01 4.58443373e-01] [8.18811861e-01 1.06050000e-01 9.58443373e-01] [3.18811861e-01 3.93950000e-01 4.15566274e-02] [6.81188139e-01 6.06050000e-01 5.41556627e-01] [6.81188139e-01 3.93950000e-01 4.58443373e-01] [3.18811861e-01 6.06050000e-01 9.58443373e-01]] cellpar = Cell([[6.215129704644939, -1.1391370457199858e-36, 0.0], [1.8914940891712133e-36, 10.712429629207005, 0.0], [0.0, 0.0, 6.320446945383249]]) 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] [-1.14911082e-31 -3.03694046e-30 -6.81673330e-32] [ 4.59644329e-31 2.64081779e-30 1.94763809e-31] [-2.10670318e-31 1.45244979e-30 -2.92145713e-32] [ 6.12859106e-31 -1.58449068e-30 6.32982378e-32] [-2.29822165e-31 1.58449068e-30 9.73819043e-32] [-4.21340635e-31 -2.31071557e-30 -1.70418332e-31] [ 2.29822165e-31 1.58449068e-30 8.76437138e-32] [-5.93707259e-31 1.51847023e-30 -7.79055234e-32] [-4.68401675e-46 -2.65278121e-09 0.00000000e+00] [ 4.68401675e-46 2.65278121e-09 1.46072856e-32] [-4.68401675e-46 -2.65278121e-09 0.00000000e+00] [ 4.68401675e-46 2.65278121e-09 2.43454761e-32] [-7.66073882e-32 1.41366889e-09 4.42303308e-10] [ 7.66073882e-32 -1.41366889e-09 4.42303308e-10] [ 2.49611568e-46 1.41366889e-09 -4.42303308e-10] [-2.49611568e-46 -1.41366889e-09 -4.42303308e-10] [-7.66073882e-32 1.41366889e-09 4.42303308e-10] [ 7.66073882e-32 -1.41366889e-09 4.42303308e-10] [ 2.49611568e-46 1.41366889e-09 -4.42303308e-10] [-2.49611568e-46 -1.41366889e-09 -4.42303308e-10] [ 1.17946229e-10 -3.17143325e-10 1.46072856e-32] [-1.17946229e-10 3.17143325e-10 0.00000000e+00] [-1.17946229e-10 -3.17143325e-10 1.94763809e-32] [ 1.17946229e-10 3.17143325e-10 -1.94763809e-32] [ 1.17946229e-10 -3.17143325e-10 1.94763809e-32] [-1.17946229e-10 3.17143325e-10 0.00000000e+00] [-1.17946229e-10 -3.17143325e-10 1.94763809e-32] [ 1.17946229e-10 3.17143325e-10 -1.94763809e-32] [-1.96131793e-09 7.14017681e-10 4.46094003e-09] [ 1.96131793e-09 -7.14017681e-10 4.46094003e-09] [ 1.96131793e-09 7.14017681e-10 -4.46094003e-09] [-1.96131793e-09 -7.14017681e-10 -4.46094003e-09] [-1.96131793e-09 7.14017681e-10 4.46094003e-09] [ 1.96131793e-09 -7.14017681e-10 4.46094003e-09] [ 1.96131793e-09 7.14017681e-10 -4.46094003e-09] [-1.96131793e-09 -7.14017681e-10 -4.46094003e-09] [ 1.96131793e-09 -7.14017681e-10 -4.46094003e-09] [-1.96131793e-09 7.14017681e-10 -4.46094003e-09] [-1.96131793e-09 -7.14017681e-10 4.46094003e-09] [ 1.96131793e-09 7.14017681e-10 4.46094003e-09] [ 1.96131793e-09 -7.14017681e-10 -4.46094003e-09] [-1.96131793e-09 7.14017681e-10 -4.46094003e-09] [-1.96131793e-09 -7.14017681e-10 4.46094003e-09] [ 1.96131793e-09 7.14017681e-10 4.46094003e-09]] stress = [-6.61881899e-12 5.17763773e-11 -4.08899545e-11 0.00000000e+00 0.00000000e+00 -9.25661680e-35] energy per atom = -2.6335910488221 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0