element(s): ['H'] AFLOW prototype label: A_tP1_123_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1695', '0.94664774'] model name: MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0 0 0]] spacegroup = 123 cell = [[3.1695, 0, 0], [0, 3.1695, 0], [0, 0, 3.0004]] ========================================= Step Time Energy fmax BFGS: 0 17:30:51 -0.006046 0.0320 BFGS: 1 17:30:51 -0.006067 0.0322 BFGS: 2 17:30:51 -0.008939 0.0555 BFGS: 3 17:30:51 -0.013420 0.0947 BFGS: 4 17:30:51 -0.020481 0.1598 BFGS: 5 17:30:51 -0.031664 0.2662 BFGS: 6 17:30:51 -0.049393 0.4365 BFGS: 7 17:30:51 -0.077401 0.7023 BFGS: 8 17:30:51 -0.121246 1.1021 BFGS: 9 17:30:51 -0.188622 1.6708 BFGS: 10 17:30:51 -0.288575 2.4063 BFGS: 11 17:30:51 -0.427641 3.1850 BFGS: 12 17:30:51 -0.599261 3.5708 BFGS: 13 17:30:51 -0.758888 2.3962 BFGS: 14 17:30:51 -0.769365 3.1305 BFGS: 15 17:30:51 -0.798169 0.7730 BFGS: 16 17:30:51 -0.802733 0.2587 BFGS: 17 17:30:51 -0.807203 0.4103 BFGS: 18 17:30:51 -0.812517 0.7475 BFGS: 19 17:30:51 -0.826451 0.9715 BFGS: 20 17:30:51 -0.837224 0.6478 BFGS: 21 17:30:51 -0.843678 0.2578 BFGS: 22 17:30:52 -0.846865 0.0217 BFGS: 23 17:30:52 -0.848475 0.1094 BFGS: 24 17:30:52 -0.849406 0.1180 BFGS: 25 17:30:52 -0.849971 0.0748 BFGS: 26 17:30:52 -0.850291 0.0230 BFGS: 27 17:30:52 -0.850459 0.0119 BFGS: 28 17:30:52 -0.850550 0.0241 BFGS: 29 17:30:52 -0.850603 0.0201 BFGS: 30 17:30:52 -0.850635 0.0099 BFGS: 31 17:30:52 -0.850669 0.0044 BFGS: 32 17:30:52 -0.850669 0.0019 BFGS: 33 17:30:52 -0.850669 0.0000 BFGS: 34 17:30:52 -0.850669 0.0000 Minimization converged after 34 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.3945095924991103e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H'] basis = [[0. 0. 0.]] cellpar = Cell([[4.798913184495819, 1.8188450893630975e-33, 2.0177685700035335e-32], [3.4837727343754856e-33, 4.7989131844958175, 1.4576471115471918e-17], [6.957844182176768e-33, 1.0735545047435853e-16, 1.1077154609281326]]) forces = [[0. 0. 0.]] stress = [-1.19614303e-44 -5.66740987e-44 -2.39450959e-12 -3.27207753e-28 -5.01910838e-45 -6.85857003e-61] energy per atom = -0.8506691852314558 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0