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 17:45:50 -0.006046 0.032049 BFGS: 1 17:45:50 -0.006067 0.032210 BFGS: 2 17:45:50 -0.008939 0.055516 BFGS: 3 17:45:50 -0.013420 0.094728 BFGS: 4 17:45:50 -0.020481 0.159829 BFGS: 5 17:45:50 -0.031664 0.266187 BFGS: 6 17:45:50 -0.049393 0.436512 BFGS: 7 17:45:50 -0.077401 0.702262 BFGS: 8 17:45:50 -0.121246 1.102053 BFGS: 9 17:45:50 -0.188622 1.670846 BFGS: 10 17:45:50 -0.288575 2.406337 BFGS: 11 17:45:50 -0.427641 3.184969 BFGS: 12 17:45:50 -0.599261 3.570794 BFGS: 13 17:45:50 -0.758888 2.396230 BFGS: 14 17:45:50 -0.769365 3.130467 BFGS: 15 17:45:50 -0.798169 0.773043 BFGS: 16 17:45:50 -0.802733 0.258678 BFGS: 17 17:45:50 -0.807203 0.410258 BFGS: 18 17:45:50 -0.812517 0.747464 BFGS: 19 17:45:50 -0.826451 0.971490 BFGS: 20 17:45:50 -0.837224 0.647767 BFGS: 21 17:45:50 -0.843678 0.257775 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 0.117992 BFGS: 25 17:45:50 -0.849971 0.074754 BFGS: 26 17:45:50 -0.850291 0.022980 BFGS: 27 17:45:50 -0.850459 0.011923 BFGS: 28 17:45:50 -0.850550 0.024106 BFGS: 29 17:45:50 -0.850603 0.020144 BFGS: 30 17:45:50 -0.850635 0.009950 BFGS: 31 17:45:50 -0.850669 0.004440 BFGS: 32 17:45:50 -0.850669 0.001922 BFGS: 33 17:45:50 -0.850669 0.000001 BFGS: 34 17:45:50 -0.850669 0.000000 Minimization converged after 34 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.3942691521489094e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H'] basis = [[0. 0. 0.]] cellpar = Cell([[4.798913184495819, -1.1277868704487076e-33, 7.319367770940371e-32], [-6.843942587962328e-33, 4.79891318449582, -7.823287930638435e-17], [-1.605098771489299e-33, 6.272188912853424e-17, 1.107715460928133]]) forces = [[0. 0. 0.]] stress = [-1.94623646e-45 -4.66544151e-44 -2.39426915e-12 3.27174897e-28 1.84849025e-46 -2.52594661e-62] energy per atom = -0.8506691852314555 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0