Dear PWscf users, I like using SMD and Metadynamics to investigate free energy suface (That implemented in PWscf code) but I see there are so few of examples for SMD. For testing purpose only with phase_space = 'coarse-grained', I'm still failed. Here is my input: ... &IONS ion_dynamics = 'damp' , phase_space = 'coarse-grained' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , remove_rigid_rot = .false. , num_of_images = 5 , opt_scheme = 'langevin' , temp_req = 298 , ds = 1. , path_thr = 0.1D0 , use_freezing = .false. , use_masses = .true. , / ATOMIC_SPECIES H 1.00794 HUSPBE.RRKJ3 ATOMIC_POSITIONS angstrom first_image H -2.416592653 0.000000000 0.000000000 1 0 0 H 0.000000000 0.000000000 0.000000000 0 0 0 H 0.824334341 0.000000000 0.000000000 1 0 0 last_image H -0.824334341 0.000000000 0.000000000 H 0.000000000 0.000000000 0.000000000 H 2.416592653 0.000000000 0.000000000 K_POINTS gamma
Then I get the following message: ... from read_cards : error # 1 wrong number of columns in ATOMIC_POSITIONS ... I don't know what's wrong with my input (why is ATOMIC_POSITIONS indicated?) Thank you for your help. Nguyen, Ngoc Ha Hanoi National University of Education Faculty of Chemistry Department of Physical Chemistry Tel: Office: 04/8330842 Home: 04/7891674 Mobile: 0989133436