[QE-users] Assign Initial velocity in CPMD

[Abhirup Patra]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201111/f8e50ba1/attachment.html>