[QE-users] Ris: Assign Initial velocity in CPMD

[Abhirup Patra]

Even with the underscore, the error remains the same.
----------------------------------------------------------------------------------------------
Abhirup Patra
Postdoctoral Research Fellow
Department of Chemistry
University of Pennsylvania


On Wed, Nov 11, 2020 at 1:30 AM rbertoss at sissa.it <rbertoss at sissa.it> wrote:

> You are missing an underscore, it is "from_input"
>
> Riccardo Bertossa
>
>
> -------- Messaggio originale --------
> Oggetto: [QE-users] Assign Initial velocity in CPMD
> Da: Abhirup Patra
> A: Quantum ESPRESSO users Forum
> CC:
>
>
> 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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