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_ShimKoKim_2013_AlVH__MO_344724145339_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 17:45:49 -0.006046 0.032049 BFGS: 1 17:45:49 -0.006067 0.032210 BFGS: 2 17:45:49 -0.008939 0.055516 BFGS: 3 17:45:49 -0.013420 0.094728 BFGS: 4 17:45:49 -0.020481 0.159829 BFGS: 5 17:45:49 -0.031664 0.266187 BFGS: 6 17:45:49 -0.049393 0.436512 BFGS: 7 17:45:49 -0.077401 0.702263 BFGS: 8 17:45:49 -0.121246 1.102053 BFGS: 9 17:45:49 -0.188622 1.670846 BFGS: 10 17:45:49 -0.288575 2.406337 BFGS: 11 17:45:49 -0.427641 3.184970 BFGS: 12 17:45:49 -0.599261 3.570797 BFGS: 13 17:45:50 -0.758888 2.396231 BFGS: 14 17:45:50 -0.769365 3.130467 BFGS: 15 17:45:50 -0.798170 0.773038 BFGS: 16 17:45:50 -0.802733 0.258678 BFGS: 17 17:45:50 -0.807203 0.410262 BFGS: 18 17:45:50 -0.812517 0.747477 BFGS: 19 17:45:50 -0.826451 0.971472 BFGS: 20 17:45:50 -0.837225 0.647751 BFGS: 21 17:45:50 -0.843678 0.257758 BFGS: 22 17:45:50 -0.846865 0.021741 BFGS: 23 17:45:50 -0.848475 0.109425 BFGS: 24 17:45:50 -0.849406 0.117991 BFGS: 25 17:45:50 -0.849971 0.074748 BFGS: 26 17:45:50 -0.850291 0.022978 BFGS: 27 17:45:50 -0.850459 0.011919 BFGS: 28 17:45:50 -0.850550 0.024103 BFGS: 29 17:45:50 -0.850603 0.020144 BFGS: 30 17:45:50 -0.850633 0.009954 BFGS: 31 17:45:50 -0.850649 0.000947 BFGS: 32 17:45:50 -0.850660 0.003798 BFGS: 33 17:45:50 -0.850669 0.004933 BFGS: 34 17:45:50 -0.850669 0.002376 BFGS: 35 17:45:50 -0.850669 0.000001 BFGS: 36 17:45:50 -0.850669 0.000000 Minimization converged after 36 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.519001319361214e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H'] basis = [[0. 0. 0.]] cellpar = Cell([[5.115123717472261, 8.772247435333986e-33, -4.199231126480146e-32], [6.687888037944371e-33, 5.115123717472261, 1.93927677121048e-17], [-3.837694564527536e-33, -5.0789551996786056e-17, 1.1077154974437204]]) forces = [[0. 0. 0.]] stress = [ 3.11255320e-45 5.14670832e-45 3.51900132e-12 -8.46061141e-29 3.38525238e-45 -8.13904352e-62] energy per atom = -0.8506691837090887 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0