element(s): ['Al', 'H'] AFLOW prototype label: AB3_hR8_167_b_e Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3860903', '2.6843808', '0.89089607'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.64089607 0. 0.25 ]] spacegroup = 167 cell = [[4.3861, 0, 0], [-2.19305, 3.7984740235389, 0], [0, 0, 11.7739]] ========================================= Step Time Energy fmax BFGS: 0 11:33:12 -46.588022 1.655508 BFGS: 1 11:33:13 -46.817857 1.614288 BFGS: 2 11:33:13 -47.263438 1.529167 BFGS: 3 11:33:14 -47.659319 1.446521 BFGS: 4 11:33:14 -48.007843 1.366492 BFGS: 5 11:33:14 -48.311386 1.289420 BFGS: 6 11:33:14 -48.572467 1.215576 BFGS: 7 11:33:14 -48.793823 1.145264 BFGS: 8 11:33:14 -48.978502 1.078760 BFGS: 9 11:33:15 -49.129925 1.016340 BFGS: 10 11:33:15 -49.251941 0.958249 BFGS: 11 11:33:15 -49.348836 0.904749 BFGS: 12 11:33:15 -49.425299 0.856025 BFGS: 13 11:33:15 -49.486293 0.812173 BFGS: 14 11:33:15 -49.536784 0.773237 BFGS: 15 11:33:15 -49.581293 0.739030 BFGS: 16 11:33:15 -49.623396 0.709127 BFGS: 17 11:33:16 -49.665485 0.682928 BFGS: 18 11:33:16 -49.708899 0.659815 BFGS: 19 11:33:16 -49.754242 0.639218 BFGS: 20 11:33:16 -49.801696 0.620587 BFGS: 21 11:33:16 -49.851241 0.603562 BFGS: 22 11:33:17 -49.902755 0.587872 BFGS: 23 11:33:17 -49.956070 0.573230 BFGS: 24 11:33:17 -50.011028 0.559478 BFGS: 25 11:33:17 -50.067468 0.546449 BFGS: 26 11:33:17 -50.125252 0.534042 BFGS: 27 11:33:17 -50.184247 0.522137 BFGS: 28 11:33:18 -50.244344 0.510683 BFGS: 29 11:33:18 -50.305439 0.499584 BFGS: 30 11:33:18 -50.367444 0.488797 BFGS: 31 11:33:18 -50.430280 0.484203 BFGS: 32 11:33:19 -50.493873 0.489696 BFGS: 33 11:33:19 -50.558163 0.494641 BFGS: 34 11:33:19 -50.623084 0.499139 BFGS: 35 11:33:19 -50.688588 0.503186 BFGS: 36 11:33:19 -50.754624 0.506778 BFGS: 37 11:33:19 -50.821140 0.510010 BFGS: 38 11:33:19 -50.888097 0.512877 BFGS: 39 11:33:19 -50.955455 0.515322 BFGS: 40 11:33:19 -51.023166 0.517435 BFGS: 41 11:33:19 -51.091193 0.519247 BFGS: 42 11:33:19 -51.159504 0.520714 BFGS: 43 11:33:20 -51.228060 0.521814 BFGS: 44 11:33:20 -51.296818 0.522595 BFGS: 45 11:33:20 -51.365741 0.523104 BFGS: 46 11:33:20 -51.434800 0.523279 BFGS: 47 11:33:21 -51.503956 0.523125 BFGS: 48 11:33:21 -51.573170 0.522627 BFGS: 49 11:33:21 -51.642400 0.521816 BFGS: 50 11:33:21 -51.711609 0.520680 BFGS: 51 11:33:22 -51.780759 0.519222 BFGS: 52 11:33:22 -51.849810 0.517412 BFGS: 53 11:33:22 -51.918719 0.515248 BFGS: 54 11:33:22 -51.987442 0.512709 BFGS: 55 11:33:23 -52.055932 0.509804 BFGS: 56 11:33:23 -52.124141 0.506520 BFGS: 57 11:33:23 -52.192023 0.502843 BFGS: 58 11:33:23 -52.259526 0.498763 BFGS: 59 11:33:23 -52.326598 0.494260 BFGS: 60 11:33:24 -52.393184 0.489319 BFGS: 61 11:33:24 -52.459226 0.483926 BFGS: 62 11:33:24 -52.524664 0.478056 BFGS: 63 11:33:24 -52.589434 0.471697 BFGS: 64 11:33:24 -52.653468 0.464830 BFGS: 65 11:33:24 -52.716699 0.457435 BFGS: 66 11:33:24 -52.779052 0.449490 BFGS: 67 11:33:24 -52.840452 0.440971 BFGS: 68 11:33:24 -52.900816 0.431853 BFGS: 69 11:33:24 -52.960061 0.422117 BFGS: 70 11:33:24 -53.018097 0.411730 BFGS: 71 11:33:24 -53.074829 0.400667 BFGS: 72 11:33:24 -53.130158 0.388894 BFGS: 73 11:33:24 -53.183978 0.376380 BFGS: 74 11:33:24 -53.236178 0.363090 BFGS: 75 11:33:24 -53.286639 0.348985 BFGS: 76 11:33:24 -53.335235 0.334022 BFGS: 77 11:33:24 -53.381830 0.318152 BFGS: 78 11:33:24 -53.426280 0.301323 BFGS: 79 11:33:24 -53.468428 0.283469 BFGS: 80 11:33:24 -53.508105 0.264514 BFGS: 81 11:33:24 -53.545124 0.244365 BFGS: 82 11:33:25 -53.579280 0.222901 BFGS: 83 11:33:25 -53.610340 0.199965 BFGS: 84 11:33:25 -53.638035 0.175323 BFGS: 85 11:33:25 -53.662049 0.172946 BFGS: 86 11:33:25 -53.681985 0.188397 BFGS: 87 11:33:25 -53.697306 0.203454 BFGS: 88 11:33:25 -53.707137 0.217578 BFGS: 89 11:33:25 -53.710297 0.218580 BFGS: 90 11:33:25 -53.715380 0.209774 BFGS: 91 11:33:25 -53.722343 0.187866 BFGS: 92 11:33:25 -53.727267 0.167845 BFGS: 93 11:33:25 -53.731229 0.148939 BFGS: 94 11:33:25 -53.734368 0.130948 BFGS: 95 11:33:25 -53.736846 0.133762 BFGS: 96 11:33:25 -53.739102 0.141004 BFGS: 97 11:33:25 -53.741854 0.146320 BFGS: 98 11:33:25 -53.745654 0.149785 BFGS: 99 11:33:25 -53.750674 0.151658 BFGS: 100 11:33:25 -53.756872 0.152219 BFGS: 101 11:33:25 -53.764137 0.151675 BFGS: 102 11:33:25 -53.772348 0.150171 BFGS: 103 11:33:25 -53.781385 0.147810 BFGS: 104 11:33:26 -53.791133 0.144664 BFGS: 105 11:33:26 -53.801477 0.140786 BFGS: 106 11:33:26 -53.812296 0.136216 BFGS: 107 11:33:26 -53.823463 0.130989 BFGS: 108 11:33:26 -53.834843 0.125134 BFGS: 109 11:33:26 -53.846293 0.118678 BFGS: 110 11:33:26 -53.857666 0.111648 BFGS: 111 11:33:26 -53.868614 0.104205 BFGS: 112 11:33:26 -53.878755 0.096601 BFGS: 113 11:33:26 -53.888088 0.088847 BFGS: 114 11:33:26 -53.896610 0.080962 BFGS: 115 11:33:26 -53.904316 0.072953 BFGS: 116 11:33:26 -53.911198 0.064838 BFGS: 117 11:33:26 -53.917250 0.056619 BFGS: 118 11:33:26 -53.922465 0.048256 BFGS: 119 11:33:27 -53.926834 0.039823 BFGS: 120 11:33:27 -53.930351 0.031303 BFGS: 121 11:33:27 -53.933009 0.022699 BFGS: 122 11:33:27 -53.934802 0.013970 BFGS: 123 11:33:27 -53.935722 0.005087 BFGS: 124 11:33:27 -53.935853 0.000860 BFGS: 125 11:33:27 -53.935854 0.000663 BFGS: 126 11:33:27 -53.935855 0.000069 BFGS: 127 11:33:27 -53.935855 0.000013 BFGS: 128 11:33:27 -53.935855 0.000001 BFGS: 129 11:33:27 -53.935855 0.000000 BFGS: 130 11:33:28 -53.935855 0.000000 BFGS: 131 11:33:28 -53.935855 0.000000 Minimization converged after 131 steps. Maximum force component: 2.1618134398171943e-09 eV/Angstrom Maximum stress component: 1.0820074963677718e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 8.45189861e-33 0.00000000e+00] [1.39821092e-17 5.84562652e-17 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [5.92099403e-01 2.92281326e-17 2.50000000e-01] [1.00000000e+00 5.92099403e-01 2.50000000e-01] [4.07900597e-01 4.07900597e-01 2.50000000e-01] [2.58766069e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.25432736e-01 5.83333333e-01] [7.45672641e-02 7.41233931e-01 5.83333333e-01] [9.25432736e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.58766069e-01 9.16666667e-01] [7.41233931e-01 7.45672641e-02 9.16666667e-01] [4.07900597e-01 8.76843978e-17 7.50000000e-01] [1.00000000e+00 4.07900597e-01 7.50000000e-01] [5.92099403e-01 5.92099403e-01 7.50000000e-01] [7.45672641e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.41233931e-01 8.33333333e-02] [2.58766069e-01 9.25432736e-01 8.33333333e-02] [7.41233931e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 7.45672641e-02 4.16666667e-01] [9.25432736e-01 2.58766069e-01 4.16666667e-01]] cellpar = Cell([[5.122956887402301, -2.778188921655044e-17, -7.606105042884105e-18], [-2.5614784437011506, 4.436610806982847, 6.8391719122647024e-18], [-2.1447382793854942e-17, -5.074635144175665e-16, 13.159219268214517]]) forces = [[-5.61291723e-32 2.91655735e-31 5.76710757e-31] [-1.68387517e-31 2.91655735e-31 -2.88355378e-31] [ 3.36775034e-31 1.94437157e-31 -1.73013227e-30] [-2.81983363e-48 -6.67196879e-47 1.73013227e-30] [-2.24516689e-31 3.88874313e-31 5.76710757e-31] [-2.24516689e-31 3.88874313e-31 -2.88355378e-31] [-2.16181344e-09 1.17235540e-26 3.20944965e-27] [ 1.08090672e-09 -1.87218536e-09 -2.88595918e-27] [ 1.08090672e-09 1.87218536e-09 -3.23634648e-28] [-2.16181344e-09 1.17239428e-26 3.20981009e-27] [ 1.08090672e-09 -1.87218536e-09 -2.88585105e-27] [ 1.08090672e-09 1.87218536e-09 -3.23959048e-28] [-2.16181344e-09 1.17235540e-26 3.20937756e-27] [ 1.08090672e-09 -1.87218536e-09 -2.88595918e-27] [ 1.08090672e-09 1.87218536e-09 -3.23670692e-28] [ 2.16181344e-09 -1.17237484e-26 -3.20959383e-27] [-1.08090672e-09 1.87218536e-09 2.88668007e-27] [-1.08090672e-09 -1.87218536e-09 3.23959048e-28] [ 2.16181344e-09 -1.17235540e-26 -3.20937756e-27] [-1.08090672e-09 1.87218536e-09 2.88631962e-27] [-1.08090672e-09 -1.87218536e-09 3.23346293e-28] [ 2.16181344e-09 -1.17237484e-26 -3.20959383e-27] [-1.08090672e-09 1.87218536e-09 2.88660798e-27] [-1.08090672e-09 -1.87218536e-09 3.23454426e-28]] stress = [ 4.49648531e-11 4.49648531e-11 -1.08200750e-10 1.60517210e-26 4.84679264e-27 -1.46647712e-26] energy per atom = -2.2473272821280275 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0