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 [email protected] <[email protected]> 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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