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

[Abhirup Patra]

Dear Paolo,

I think the issue is- we have to set up "ATOMIC_VELOCITIES" (not
"IONIC_VELOCITIES" in cp.x manual) right after ATOMIC_POSITIONS which is
according to the CPV_doc in GitLab. At least it solved my issue and MD ran
smoothly.

Best,
Abhirup
----------------------------------------------------------------------------------------------
Abhirup Patra
Department of Chemistry
University of Pennsylvania


On Wed, Nov 11, 2020 at 11:28 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> On Wed, Nov 11, 2020 at 5:01 PM Abhirup Patra <abhirupp at sas.upenn.edu>
> wrote:
>
> > Even with the underscore, the error remains the same
>
> Are you sure? This is the relevant piece of code. The error is issued in
> routine "errore":
>
>       SELECT CASE ( TRIM(ion_velocities) )
>         CASE ('default')
>           CONTINUE
>         CASE ('change_step')
>           dt_old_ = tolp
>         CASE ('zero')
>           tzerop_= .TRUE.
>         CASE ('from_input')
>           tv0rd_  = .TRUE.
>           IF( .NOT. tavel  ) CALL errore(' iosys ', &
>                                ' ION_VELOCITIES not present in stdin ', 1 )
>         CASE ('random')
>           tcap_ = .TRUE.
>         CASE DEFAULT
>           CALL errore(' control_flags ',' unknown ion_velocities
> '//TRIM(ion_velocities), 1 )
>       END SELECT
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201111/2549d4e4/attachment.html>