[Pw_forum] how to specify initial ion velocities in pw.x

[German Samolyuk]

Dear all,

I'm trying  to optimize structure correspondent to quadrupole of dislocation
in bcc Fe.
The electronic system did not converge after 50 iterations.
Attached please find input and output files.

I run this task on cray xt4 as "aprun -n 288  pw.x -npool 8 -ndiag 36 <
fe.scf.in > fe.scf.out"

Any help would be appreciated

Sincerely,
German Samolyuk

On Wed, Dec 16, 2009 at 10:46 AM, German Samolyuk <samolyuk at gmail.com>wrote:

> Thank you! It works.
> German.
>
> German Samolyuk,
> Oak Ridge National Laboratory,
> USA
>
> On Sat, Dec 12, 2009 at 9:03 AM, Paolo Giannozzi <giannozz at democritos.it>
> wrote:
> >
> > On Dec 4, 2009, at 19:42 , German Samolyuk wrote:
> >
> >> does it mean that if I add after line number 466 of
> >> dynamics_module.f90
> >> something like
> >>
> >> tau_old(1,100) = tau(1,100) - v_x*dt/alat
> >> tau_old(2,100) = tau(2,100) - v_y*dt/alat
> >> tau_old(3,100) = tau(3,100) - v_z*dt/alat
> >>
> >> it should be equivalent to set up initial velocity (v_x,v_y,v_z) to
> >> particle number 100?
> >
> > quite likely. Unfortunately the way dynamics_mofdule is written makes
> > the seting of initial velocities not straoghtforward
> >
> >> What units is used for dt? Is it atomic Hartree or atomic Rydberg?
> >
> > atomic Rydberg (in PWscf; in CP, atomic Hartree...)
> >
> > Paolo
> > ---
> > Paolo Giannozzi, Dept of Physics, University of Udine
> > via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100401/ba45b0ae/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fe.scf.in
Type: application/octet-stream
Size: 14456 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100401/ba45b0ae/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fe.scf.out
Type: application/octet-stream
Size: 51359 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100401/ba45b0ae/attachment-0001.obj>