Hello QE Users and Developers, I am trying to assign a non-zero velocity along Z axis of a molecule landing on a metallic surface. So, I followed the cp.x manual and according to the manual I set the IONIC_VELOCITIES card right after ATOMIC_POSITIONS card in the following way- / &electrons electron_dynamics = 'cg' ! electron_velocities = 'zero' emass=300.d0 emass_cutoff = 2.5d0 orthogonalization='ortho', ortho_eps=1d-8 , ortho_max = 400 / &ions ion_dynamics = 'verlet' ion_positions = 'from_input' ion_velocities = 'from input'
ATOMIC_SPECIES ..... ATOMIC_POSITIONS {angstrom} ..................... IONIC_VELOCITIES {bohr} ATOMTYPE1 0.0 0.0 0.001 ATOMTYPE2 0.0 0.0 0.001 ATOMTYPE3 0.0 0.0 0.0 ATOMTYPE3 0.0 0.0 0.0 ATOMTYPE3 0.0 0.0 0.0 ATOMTYPE3 0.0 0.0 0.0 However, I am getting the following error - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine control_flags (1): unknown ion_velocities from input My question is what is the correct way to set initial atomic velocities? I appreciate any help or suggestion. Best, Abhirup ---------------------------------------------------------------------------------------------- Abhirup Patra Postdoctoral Research Fellow Department of Chemistry University of Pennsylvania
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