element(s): ['Al', 'Au'] AFLOW prototype label: AB2_oP30_58_a2g_5g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9913', '1.8970894', '0.3631288', '0.023846623', '0.798467', '0.97434103', '0.59885859', '0.65603669', '0.98671067', '0.64366653', '0.81308352', '0.67610354', '0.59663361', '0.63376239', '0.39468933', '0.66476989', '0.21309401'] model name: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au'] representative atom coordinates = [[0. 0. 0. ] [0.02384662 0.798467 0. ] [0.97434103 0.59885859 0. ] [0.65603669 0.98671067 0. ] [0.64366653 0.81308352 0. ] [0.67610354 0.59663361 0. ] [0.63376239 0.39468933 0. ] [0.66476989 0.21309401 0. ]] spacegroup = 58 cell = [[8.9913, 0, 0], [0, 17.0573, 0], [0, 0, 3.265]] ========================================= Step Time Energy fmax BFGS: 0 16:38:07 -118.489110 0.210972 BFGS: 1 16:38:08 -118.495527 0.186990 BFGS: 2 16:38:08 -118.532664 0.207453 BFGS: 3 16:38:08 -118.536875 0.193355 BFGS: 4 16:38:09 -118.558479 0.177470 BFGS: 5 16:38:09 -118.559828 0.172832 BFGS: 6 16:38:09 -118.567872 0.151891 BFGS: 7 16:38:10 -118.579514 0.141280 BFGS: 8 16:38:10 -118.590942 0.144960 BFGS: 9 16:38:10 -118.602238 0.175515 BFGS: 10 16:38:10 -118.613526 0.197323 BFGS: 11 16:38:11 -118.624539 0.213853 BFGS: 12 16:38:11 -118.635418 0.224173 BFGS: 13 16:38:11 -118.646181 0.229509 BFGS: 14 16:38:12 -118.656854 0.230162 BFGS: 15 16:38:12 -118.667452 0.226408 BFGS: 16 16:38:12 -118.677950 0.218101 BFGS: 17 16:38:12 -118.688356 0.205879 BFGS: 18 16:38:13 -118.698573 0.192533 BFGS: 19 16:38:13 -118.708610 0.200172 BFGS: 20 16:38:13 -118.718498 0.205165 BFGS: 21 16:38:14 -118.728139 0.206958 BFGS: 22 16:38:14 -118.737562 0.207757 BFGS: 23 16:38:14 -118.746827 0.206428 BFGS: 24 16:38:14 -118.755787 0.201589 BFGS: 25 16:38:15 -118.764375 0.196151 BFGS: 26 16:38:15 -118.772658 0.190977 BFGS: 27 16:38:15 -118.780638 0.182451 BFGS: 28 16:38:16 -118.788315 0.171531 BFGS: 29 16:38:16 -118.795754 0.171246 BFGS: 30 16:38:16 -118.803039 0.178083 BFGS: 31 16:38:16 -118.810314 0.184599 BFGS: 32 16:38:17 -118.817730 0.186912 BFGS: 33 16:38:17 -118.825330 0.187029 BFGS: 34 16:38:17 -118.833161 0.186919 BFGS: 35 16:38:18 -118.841369 0.185337 BFGS: 36 16:38:18 -118.849983 0.181009 BFGS: 37 16:38:18 -118.858963 0.175225 BFGS: 38 16:38:19 -118.868366 0.167960 BFGS: 39 16:38:19 -118.877078 0.161045 BFGS: 40 16:38:19 -118.886748 0.144745 BFGS: 41 16:38:20 -118.891924 0.135042 BFGS: 42 16:38:20 -118.899518 0.156278 BFGS: 43 16:38:20 -118.905461 0.161340 BFGS: 44 16:38:20 -118.912663 0.126182 BFGS: 45 16:38:21 -118.919516 0.116241 BFGS: 46 16:38:21 -118.924128 0.116545 BFGS: 47 16:38:21 -118.928140 0.113064 BFGS: 48 16:38:22 -118.931642 0.101349 BFGS: 49 16:38:22 -118.934202 0.090594 BFGS: 50 16:38:22 -118.936425 0.078947 BFGS: 51 16:38:22 -118.939365 0.064511 BFGS: 52 16:38:23 -118.942553 0.079206 BFGS: 53 16:38:23 -118.944518 0.081063 BFGS: 54 16:38:23 -118.946508 0.080275 BFGS: 55 16:38:24 -118.948371 0.084689 BFGS: 56 16:38:24 -118.951612 0.080746 BFGS: 57 16:38:24 -118.955188 0.069471 BFGS: 58 16:38:25 -118.959932 0.057596 BFGS: 59 16:38:25 -118.964032 0.063876 BFGS: 60 16:38:25 -118.967367 0.068464 BFGS: 61 16:38:26 -118.970077 0.070377 BFGS: 62 16:38:26 -118.972268 0.071379 BFGS: 63 16:38:26 -118.974167 0.063050 BFGS: 64 16:38:26 -118.975683 0.058735 BFGS: 65 16:38:27 -118.976890 0.055047 BFGS: 66 16:38:27 -118.978303 0.041570 BFGS: 67 16:38:27 -118.978865 0.046335 BFGS: 68 16:38:28 -118.979830 0.046238 BFGS: 69 16:38:28 -118.981129 0.047137 BFGS: 70 16:38:28 -118.984297 0.057949 BFGS: 71 16:38:28 -118.986664 0.069397 BFGS: 72 16:38:29 -118.988649 0.070374 BFGS: 73 16:38:29 -118.990102 0.066307 BFGS: 74 16:38:29 -118.991331 0.055733 BFGS: 75 16:38:30 -118.992392 0.040742 BFGS: 76 16:38:30 -118.993391 0.036456 BFGS: 77 16:38:30 -118.994411 0.033276 BFGS: 78 16:38:30 -118.995212 0.037142 BFGS: 79 16:38:31 -118.995821 0.031341 BFGS: 80 16:38:31 -118.996551 0.029206 BFGS: 81 16:38:31 -118.997136 0.026002 BFGS: 82 16:38:32 -118.997444 0.019887 BFGS: 83 16:38:32 -118.997548 0.015971 BFGS: 84 16:38:32 -118.997646 0.013742 BFGS: 85 16:38:32 -118.997791 0.012137 BFGS: 86 16:38:33 -118.997962 0.015348 BFGS: 87 16:38:33 -118.998086 0.017681 BFGS: 88 16:38:33 -118.998195 0.016363 BFGS: 89 16:38:33 -118.998287 0.015039 BFGS: 90 16:38:34 -118.998412 0.011170 BFGS: 91 16:38:34 -118.998489 0.005638 BFGS: 92 16:38:34 -118.998517 0.001886 BFGS: 93 16:38:34 -118.998521 0.001460 BFGS: 94 16:38:35 -118.998522 0.001481 BFGS: 95 16:38:35 -118.998522 0.001439 BFGS: 96 16:38:35 -118.998523 0.001201 BFGS: 97 16:38:35 -118.998524 0.001383 BFGS: 98 16:38:36 -118.998525 0.001467 BFGS: 99 16:38:36 -118.998526 0.001333 BFGS: 100 16:38:36 -118.998526 0.001028 BFGS: 101 16:38:36 -118.998527 0.000671 BFGS: 102 16:38:37 -118.998528 0.000392 BFGS: 103 16:38:37 -118.998528 0.000174 BFGS: 104 16:38:37 -118.998528 0.000081 BFGS: 105 16:38:37 -118.998528 0.000067 BFGS: 106 16:38:38 -118.998528 0.000069 BFGS: 107 16:38:38 -118.998528 0.000071 BFGS: 108 16:38:38 -118.998528 0.000069 BFGS: 109 16:38:38 -118.998528 0.000064 BFGS: 110 16:38:39 -118.998528 0.000047 BFGS: 111 16:38:39 -118.998528 0.000017 BFGS: 112 16:38:39 -118.998528 0.000003 BFGS: 113 16:38:40 -118.998528 0.000000 BFGS: 114 16:38:40 -118.998528 0.000000 BFGS: 115 16:38:40 -118.998528 0.000000 BFGS: 116 16:38:41 -118.998528 0.000000 Minimization converged after 116 steps. Maximum force component: 4.377757863681386e-09 eV/Angstrom Maximum stress component: 7.327029853564229e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.14646847e-02 7.99177706e-01 2.38860452e-35] [9.68535315e-01 2.00822294e-01 0.00000000e+00] [4.68535315e-01 2.99177706e-01 5.00000000e-01] [5.31464685e-01 7.00822294e-01 5.00000000e-01] [9.57722939e-01 5.99752338e-01 5.26033722e-37] [4.22770613e-02 4.00247662e-01 0.00000000e+00] [5.42277061e-01 9.97523377e-02 5.00000000e-01] [4.57722939e-01 9.00247662e-01 5.00000000e-01] [6.49911939e-01 9.83715790e-01 3.76158192e-37] [3.50088061e-01 1.62842100e-02 0.00000000e+00] [8.50088061e-01 4.83715790e-01 5.00000000e-01] [1.49911939e-01 5.16284210e-01 5.00000000e-01] [6.41365415e-01 8.13947241e-01 0.00000000e+00] [3.58634585e-01 1.86052759e-01 4.03194562e-36] [8.58634585e-01 3.13947241e-01 5.00000000e-01] [1.41365415e-01 6.86052759e-01 5.00000000e-01] [6.67872891e-01 5.92885882e-01 4.75193591e-36] [3.32127109e-01 4.07114118e-01 0.00000000e+00] [8.32127109e-01 9.28858823e-02 5.00000000e-01] [1.67872891e-01 9.07114118e-01 5.00000000e-01] [6.36003605e-01 3.93998702e-01 1.31912507e-36] [3.63996395e-01 6.06001298e-01 0.00000000e+00] [8.63996395e-01 8.93998702e-01 5.00000000e-01] [1.36003605e-01 1.06001298e-01 5.00000000e-01] [6.60639412e-01 2.14349067e-01 0.00000000e+00] [3.39360588e-01 7.85650933e-01 2.57488364e-36] [8.39360588e-01 7.14349067e-01 5.00000000e-01] [1.60639412e-01 2.85650933e-01 5.00000000e-01]] cellpar = Cell([[9.435710919149841, 1.99058044386915e-36, 0.0], [8.938946444126586e-36, 17.336389162385807, 0.0], [0.0, 0.0, 3.0279233511291026]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.86331250e-09 -6.85001985e-10 0.00000000e+00] [-1.86331250e-09 6.85001985e-10 0.00000000e+00] [-1.86331250e-09 -6.85001985e-10 0.00000000e+00] [ 1.86331250e-09 6.85001985e-10 0.00000000e+00] [-8.73834385e-10 -1.06512603e-09 0.00000000e+00] [ 8.73834385e-10 1.06512603e-09 0.00000000e+00] [ 8.73834385e-10 -1.06512603e-09 0.00000000e+00] [-8.73834385e-10 1.06512603e-09 0.00000000e+00] [-4.48901700e-10 2.35973742e-09 0.00000000e+00] [ 4.48901700e-10 -2.35973742e-09 0.00000000e+00] [ 4.48901700e-10 2.35973742e-09 0.00000000e+00] [-4.48901700e-10 -2.35973742e-09 0.00000000e+00] [ 1.11841952e-10 -2.76625289e-09 0.00000000e+00] [-1.11841952e-10 2.76625289e-09 0.00000000e+00] [-1.11841952e-10 -2.76625289e-09 0.00000000e+00] [ 1.11841952e-10 2.76625289e-09 0.00000000e+00] [-1.17407541e-09 -4.37775786e-09 0.00000000e+00] [ 1.17407541e-09 4.37775786e-09 0.00000000e+00] [ 1.17407541e-09 -4.37775786e-09 0.00000000e+00] [-1.17407541e-09 4.37775786e-09 0.00000000e+00] [-1.19586897e-09 1.20626060e-09 0.00000000e+00] [ 1.19586897e-09 -1.20626060e-09 0.00000000e+00] [ 1.19586897e-09 1.20626060e-09 0.00000000e+00] [-1.19586897e-09 -1.20626060e-09 0.00000000e+00] [ 1.80316623e-09 -5.05630315e-10 0.00000000e+00] [-1.80316623e-09 5.05630315e-10 0.00000000e+00] [-1.80316623e-09 -5.05630315e-10 0.00000000e+00] [ 1.80316623e-09 5.05630315e-10 0.00000000e+00]] stress = [-4.62493015e-11 2.16021012e-11 -7.32702985e-11 0.00000000e+00 0.00000000e+00 6.14472873e-47] energy per atom = -3.9666175971367466 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0