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 13:40:03 -46.588022 1.655508 BFGS: 1 13:40:04 -46.817857 1.614288 BFGS: 2 13:40:04 -47.263438 1.529167 BFGS: 3 13:40:05 -47.659319 1.446521 BFGS: 4 13:40:07 -48.007843 1.366492 BFGS: 5 13:40:07 -48.311386 1.289420 BFGS: 6 13:40:08 -48.572467 1.215576 BFGS: 7 13:40:10 -48.793823 1.145264 BFGS: 8 13:40:11 -48.978502 1.078760 BFGS: 9 13:40:12 -49.129925 1.016340 BFGS: 10 13:40:13 -49.251941 0.958249 BFGS: 11 13:40:14 -49.348836 0.904749 BFGS: 12 13:40:15 -49.425299 0.856025 BFGS: 13 13:40:17 -49.486293 0.812173 BFGS: 14 13:40:18 -49.536784 0.773237 BFGS: 15 13:40:21 -49.581293 0.739030 BFGS: 16 13:40:23 -49.623396 0.709127 BFGS: 17 13:40:25 -49.665485 0.682928 BFGS: 18 13:40:28 -49.708899 0.659815 BFGS: 19 13:40:30 -49.754242 0.639218 BFGS: 20 13:40:31 -49.801696 0.620587 BFGS: 21 13:40:32 -49.851241 0.603562 BFGS: 22 13:40:34 -49.902755 0.587872 BFGS: 23 13:40:36 -49.956070 0.573230 BFGS: 24 13:40:38 -50.011028 0.559478 BFGS: 25 13:40:40 -50.067468 0.546449 BFGS: 26 13:40:42 -50.125252 0.534042 BFGS: 27 13:40:43 -50.184247 0.522137 BFGS: 28 13:40:44 -50.244344 0.510683 BFGS: 29 13:40:45 -50.305439 0.499584 BFGS: 30 13:40:46 -50.367444 0.488797 BFGS: 31 13:40:47 -50.430280 0.484203 BFGS: 32 13:40:48 -50.493873 0.489696 BFGS: 33 13:40:49 -50.558163 0.494641 BFGS: 34 13:40:50 -50.623084 0.499139 BFGS: 35 13:40:51 -50.688588 0.503186 BFGS: 36 13:40:52 -50.754624 0.506778 BFGS: 37 13:40:53 -50.821140 0.510010 BFGS: 38 13:40:54 -50.888097 0.512877 BFGS: 39 13:40:55 -50.955455 0.515322 BFGS: 40 13:40:56 -51.023166 0.517435 BFGS: 41 13:40:57 -51.091193 0.519247 BFGS: 42 13:40:57 -51.159504 0.520714 BFGS: 43 13:40:59 -51.228060 0.521814 BFGS: 44 13:41:00 -51.296818 0.522595 BFGS: 45 13:41:02 -51.365741 0.523104 BFGS: 46 13:41:04 -51.434800 0.523279 BFGS: 47 13:41:05 -51.503956 0.523125 BFGS: 48 13:41:06 -51.573170 0.522627 BFGS: 49 13:41:07 -51.642400 0.521816 BFGS: 50 13:41:08 -51.711609 0.520680 BFGS: 51 13:41:10 -51.780759 0.519222 BFGS: 52 13:41:11 -51.849810 0.517412 BFGS: 53 13:41:12 -51.918719 0.515248 BFGS: 54 13:41:14 -51.987442 0.512709 BFGS: 55 13:41:16 -52.055932 0.509804 BFGS: 56 13:41:18 -52.124141 0.506520 BFGS: 57 13:41:20 -52.192023 0.502843 BFGS: 58 13:41:21 -52.259526 0.498763 BFGS: 59 13:41:23 -52.326598 0.494260 BFGS: 60 13:41:24 -52.393184 0.489319 BFGS: 61 13:41:26 -52.459226 0.483926 BFGS: 62 13:41:27 -52.524664 0.478056 BFGS: 63 13:41:29 -52.589434 0.471697 BFGS: 64 13:41:30 -52.653468 0.464830 BFGS: 65 13:41:32 -52.716699 0.457435 BFGS: 66 13:41:34 -52.779052 0.449490 BFGS: 67 13:41:36 -52.840452 0.440971 BFGS: 68 13:41:37 -52.900816 0.431853 BFGS: 69 13:41:39 -52.960061 0.422117 BFGS: 70 13:41:40 -53.018097 0.411730 BFGS: 71 13:41:41 -53.074829 0.400667 BFGS: 72 13:41:42 -53.130158 0.388894 BFGS: 73 13:41:44 -53.183978 0.376380 BFGS: 74 13:41:45 -53.236178 0.363090 BFGS: 75 13:41:47 -53.286639 0.348985 BFGS: 76 13:41:48 -53.335235 0.334022 BFGS: 77 13:41:50 -53.381830 0.318152 BFGS: 78 13:41:52 -53.426280 0.301323 BFGS: 79 13:41:53 -53.468428 0.283469 BFGS: 80 13:41:55 -53.508105 0.264514 BFGS: 81 13:41:56 -53.545124 0.244365 BFGS: 82 13:41:58 -53.579280 0.222901 BFGS: 83 13:42:00 -53.610340 0.199965 BFGS: 84 13:42:01 -53.638035 0.175323 BFGS: 85 13:42:03 -53.662049 0.172946 BFGS: 86 13:42:04 -53.681985 0.188397 BFGS: 87 13:42:06 -53.697306 0.203454 BFGS: 88 13:42:08 -53.707137 0.217578 BFGS: 89 13:42:09 -53.710297 0.218580 BFGS: 90 13:42:11 -53.715380 0.209774 BFGS: 91 13:42:12 -53.722343 0.187866 BFGS: 92 13:42:14 -53.727267 0.167845 BFGS: 93 13:42:15 -53.731229 0.148939 BFGS: 94 13:42:17 -53.734368 0.130948 BFGS: 95 13:42:18 -53.736846 0.133762 BFGS: 96 13:42:18 -53.739102 0.141004 BFGS: 97 13:42:20 -53.741854 0.146320 BFGS: 98 13:42:21 -53.745654 0.149785 BFGS: 99 13:42:22 -53.750674 0.151658 BFGS: 100 13:42:23 -53.756872 0.152219 BFGS: 101 13:42:24 -53.764137 0.151675 BFGS: 102 13:42:25 -53.772348 0.150171 BFGS: 103 13:42:26 -53.781385 0.147810 BFGS: 104 13:42:27 -53.791133 0.144664 BFGS: 105 13:42:28 -53.801477 0.140786 BFGS: 106 13:42:29 -53.812296 0.136216 BFGS: 107 13:42:31 -53.823463 0.130989 BFGS: 108 13:42:32 -53.834843 0.125134 BFGS: 109 13:42:33 -53.846293 0.118678 BFGS: 110 13:42:34 -53.857666 0.111648 BFGS: 111 13:42:35 -53.868614 0.104205 BFGS: 112 13:42:36 -53.878755 0.096601 BFGS: 113 13:42:37 -53.888088 0.088847 BFGS: 114 13:42:38 -53.896610 0.080962 BFGS: 115 13:42:40 -53.904316 0.072953 BFGS: 116 13:42:41 -53.911198 0.064838 BFGS: 117 13:42:43 -53.917250 0.056619 BFGS: 118 13:42:44 -53.922465 0.048256 BFGS: 119 13:42:45 -53.926834 0.039823 BFGS: 120 13:42:47 -53.930351 0.031303 BFGS: 121 13:42:48 -53.933009 0.022699 BFGS: 122 13:42:50 -53.934802 0.013970 BFGS: 123 13:42:52 -53.935722 0.005087 BFGS: 124 13:42:53 -53.935853 0.000860 BFGS: 125 13:42:54 -53.935854 0.000663 BFGS: 126 13:42:56 -53.935855 0.000069 BFGS: 127 13:42:57 -53.935855 0.000013 BFGS: 128 13:42:58 -53.935855 0.000001 BFGS: 129 13:42:59 -53.935855 0.000000 BFGS: 130 13:43:00 -53.935855 0.000000 BFGS: 131 13:43:00 -53.935855 0.000000 Minimization converged after 131 steps. Maximum force component: 2.161813004541746e-09 eV/Angstrom Maximum stress component: 1.0820086470879646e-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 = [[1.42028378e-32 0.00000000e+00 3.38205663e-32] [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([[5.1229568874023, -2.8202470649030854e-17, -7.606105042881872e-18], [-2.56147844370115, 4.4366108069828485, 6.8391719122685466e-18], [-2.1447382793849922e-17, -5.074635144175513e-16, 13.159219268214512]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.69972272e-49 -1.11199480e-47 2.88355378e-31] [ 2.80645862e-32 -1.12744468e-47 2.88355378e-31] [-5.61291723e-32 2.25488936e-47 -5.76710757e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.16181300e-09 1.19016141e-26 3.20890834e-27] [ 1.08090650e-09 -1.87218498e-09 -2.88462495e-27] [ 1.08090650e-09 1.87218498e-09 -3.24283382e-28] [-2.16181300e-09 1.19012253e-26 3.20822349e-27] [ 1.08090650e-09 -1.87218498e-09 -2.88639113e-27] [ 1.08090650e-09 1.87218498e-09 -3.25184493e-28] [-2.16181300e-09 1.19010308e-26 3.21110705e-27] [ 1.08090650e-09 -1.87218498e-09 -2.88394011e-27] [ 1.08090650e-09 1.87218498e-09 -3.25076360e-28] [ 2.16181300e-09 -1.19010308e-26 -3.21009780e-27] [-1.08090650e-09 1.87218498e-09 2.88639113e-27] [-1.08090650e-09 -1.87218498e-09 3.25148449e-28] [ 2.16181300e-09 -1.18996698e-26 -3.20851185e-27] [-1.08090650e-09 1.87218498e-09 2.88631904e-27] [-1.08090650e-09 -1.87218498e-09 3.24499649e-28] [ 2.16181300e-09 -1.19010308e-26 -3.20966527e-27] [-1.08090650e-09 1.87218498e-09 2.88574233e-27] [-1.08090650e-09 -1.87218498e-09 3.24643827e-28]] stress = [ 4.49648196e-11 4.49648196e-11 -1.08200865e-10 1.60517357e-26 4.84679961e-27 1.38756356e-27] energy per atom = -2.2473272821280266 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0