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 09:08:59 -46.588022 1.6555 BFGS: 1 09:08:59 -46.817857 1.6143 BFGS: 2 09:09:00 -47.263438 1.5292 BFGS: 3 09:09:00 -47.659319 1.4465 BFGS: 4 09:09:00 -48.007843 1.3665 BFGS: 5 09:09:00 -48.311386 1.2894 BFGS: 6 09:09:00 -48.572467 1.2156 BFGS: 7 09:09:00 -48.793823 1.1453 BFGS: 8 09:09:00 -48.978502 1.0788 BFGS: 9 09:09:00 -49.129925 1.0163 BFGS: 10 09:09:00 -49.251941 0.9582 BFGS: 11 09:09:00 -49.348836 0.9047 BFGS: 12 09:09:00 -49.425299 0.8560 BFGS: 13 09:09:00 -49.486293 0.8122 BFGS: 14 09:09:00 -49.536784 0.7732 BFGS: 15 09:09:00 -49.581293 0.7390 BFGS: 16 09:09:00 -49.623396 0.7091 BFGS: 17 09:09:00 -49.665485 0.6829 BFGS: 18 09:09:00 -49.708899 0.6598 BFGS: 19 09:09:00 -49.754242 0.6392 BFGS: 20 09:09:01 -49.801696 0.6206 BFGS: 21 09:09:01 -49.851241 0.6036 BFGS: 22 09:09:01 -49.902755 0.5879 BFGS: 23 09:09:01 -49.956070 0.5732 BFGS: 24 09:09:01 -50.011028 0.5595 BFGS: 25 09:09:01 -50.067468 0.5464 BFGS: 26 09:09:01 -50.125252 0.5340 BFGS: 27 09:09:01 -50.184247 0.5221 BFGS: 28 09:09:01 -50.244344 0.5107 BFGS: 29 09:09:01 -50.305439 0.4996 BFGS: 30 09:09:01 -50.367444 0.4888 BFGS: 31 09:09:01 -50.430280 0.4842 BFGS: 32 09:09:01 -50.493873 0.4897 BFGS: 33 09:09:01 -50.558163 0.4946 BFGS: 34 09:09:01 -50.623084 0.4991 BFGS: 35 09:09:01 -50.688588 0.5032 BFGS: 36 09:09:01 -50.754624 0.5068 BFGS: 37 09:09:01 -50.821140 0.5100 BFGS: 38 09:09:01 -50.888097 0.5129 BFGS: 39 09:09:02 -50.955455 0.5153 BFGS: 40 09:09:02 -51.023166 0.5174 BFGS: 41 09:09:02 -51.091193 0.5192 BFGS: 42 09:09:02 -51.159504 0.5207 BFGS: 43 09:09:02 -51.228060 0.5218 BFGS: 44 09:09:02 -51.296818 0.5226 BFGS: 45 09:09:02 -51.365741 0.5231 BFGS: 46 09:09:02 -51.434800 0.5233 BFGS: 47 09:09:02 -51.503956 0.5231 BFGS: 48 09:09:02 -51.573170 0.5226 BFGS: 49 09:09:02 -51.642400 0.5218 BFGS: 50 09:09:02 -51.711609 0.5207 BFGS: 51 09:09:02 -51.780759 0.5192 BFGS: 52 09:09:02 -51.849810 0.5174 BFGS: 53 09:09:02 -51.918719 0.5152 BFGS: 54 09:09:02 -51.987442 0.5127 BFGS: 55 09:09:02 -52.055932 0.5098 BFGS: 56 09:09:02 -52.124141 0.5065 BFGS: 57 09:09:02 -52.192023 0.5028 BFGS: 58 09:09:03 -52.259526 0.4988 BFGS: 59 09:09:03 -52.326598 0.4943 BFGS: 60 09:09:03 -52.393184 0.4893 BFGS: 61 09:09:03 -52.459226 0.4839 BFGS: 62 09:09:03 -52.524664 0.4781 BFGS: 63 09:09:03 -52.589434 0.4717 BFGS: 64 09:09:03 -52.653468 0.4648 BFGS: 65 09:09:03 -52.716699 0.4574 BFGS: 66 09:09:03 -52.779052 0.4495 BFGS: 67 09:09:03 -52.840452 0.4410 BFGS: 68 09:09:03 -52.900816 0.4319 BFGS: 69 09:09:03 -52.960061 0.4221 BFGS: 70 09:09:03 -53.018097 0.4117 BFGS: 71 09:09:03 -53.074829 0.4007 BFGS: 72 09:09:03 -53.130158 0.3889 BFGS: 73 09:09:03 -53.183978 0.3764 BFGS: 74 09:09:03 -53.236178 0.3631 BFGS: 75 09:09:03 -53.286639 0.3490 BFGS: 76 09:09:03 -53.335235 0.3340 BFGS: 77 09:09:03 -53.381830 0.3182 BFGS: 78 09:09:03 -53.426280 0.3013 BFGS: 79 09:09:03 -53.468428 0.2835 BFGS: 80 09:09:04 -53.508105 0.2645 BFGS: 81 09:09:04 -53.545124 0.2444 BFGS: 82 09:09:04 -53.579280 0.2229 BFGS: 83 09:09:04 -53.610340 0.2000 BFGS: 84 09:09:04 -53.638035 0.1753 BFGS: 85 09:09:04 -53.662049 0.1729 BFGS: 86 09:09:04 -53.681985 0.1884 BFGS: 87 09:09:04 -53.697306 0.2035 BFGS: 88 09:09:04 -53.707137 0.2176 BFGS: 89 09:09:04 -53.710297 0.2186 BFGS: 90 09:09:04 -53.715380 0.2098 BFGS: 91 09:09:04 -53.722343 0.1879 BFGS: 92 09:09:04 -53.727267 0.1678 BFGS: 93 09:09:04 -53.731229 0.1489 BFGS: 94 09:09:04 -53.734368 0.1309 BFGS: 95 09:09:04 -53.736846 0.1338 BFGS: 96 09:09:04 -53.739102 0.1410 BFGS: 97 09:09:04 -53.741854 0.1463 BFGS: 98 09:09:05 -53.745654 0.1498 BFGS: 99 09:09:05 -53.750674 0.1517 BFGS: 100 09:09:05 -53.756872 0.1522 BFGS: 101 09:09:05 -53.764137 0.1517 BFGS: 102 09:09:05 -53.772348 0.1502 BFGS: 103 09:09:05 -53.781385 0.1478 BFGS: 104 09:09:05 -53.791133 0.1447 BFGS: 105 09:09:05 -53.801477 0.1408 BFGS: 106 09:09:05 -53.812296 0.1362 BFGS: 107 09:09:05 -53.823463 0.1310 BFGS: 108 09:09:05 -53.834843 0.1251 BFGS: 109 09:09:05 -53.846293 0.1187 BFGS: 110 09:09:05 -53.857666 0.1116 BFGS: 111 09:09:05 -53.868614 0.1042 BFGS: 112 09:09:05 -53.878755 0.0966 BFGS: 113 09:09:05 -53.888088 0.0888 BFGS: 114 09:09:05 -53.896610 0.0810 BFGS: 115 09:09:05 -53.904316 0.0730 BFGS: 116 09:09:05 -53.911198 0.0648 BFGS: 117 09:09:06 -53.917250 0.0566 BFGS: 118 09:09:06 -53.922465 0.0483 BFGS: 119 09:09:06 -53.926834 0.0398 BFGS: 120 09:09:06 -53.930351 0.0313 BFGS: 121 09:09:06 -53.933009 0.0227 BFGS: 122 09:09:06 -53.934802 0.0140 BFGS: 123 09:09:06 -53.935722 0.0051 BFGS: 124 09:09:06 -53.935853 0.0009 BFGS: 125 09:09:06 -53.935854 0.0007 BFGS: 126 09:09:06 -53.935855 0.0001 BFGS: 127 09:09:06 -53.935855 0.0000 BFGS: 128 09:09:06 -53.935855 0.0000 BFGS: 129 09:09:06 -53.935855 0.0000 BFGS: 130 09:09:06 -53.935855 0.0000 BFGS: 131 09:09:06 -53.935855 0.0000 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