[Pw_forum] pw.x not able to specity initial ion velocities

Axel Kohlmeyer akohlmey at cmm.upenn.edu
Wed Aug 23 18:03:49 CEST 2006


please check your input and check whether the number of
lines for the atoms and velocities both match the 'nat' variable.
if they do please post your input file, so we can examine it.


On 8/23/06, Tim Teatro <timtro at gmail.com> wrote:
> Hello all.
> This is probably an easy one. I'm sorry to bother you with it.
> When I try to specify starting velocities for ions in a pw.x input file
> (obviously for dynamics), I set ion_velocities = 'from_input' and specify an
> ATOMIC_VELOCITIES card. When it runs, I get a warning that a card is
> ignored. The ignored card is (for whatever reason) the last entry in my
> ATOMIC_VELOCITIES card ( Species(n)   Vx(n)  Vy(n)   Vz(n) ), and the
> temperature calculated at the end of the first step certainly does not
> reflect the temperature that the system should have given the velocities I
> specified.
> I looked in the source code, and according to read_cards.f90, the program
> should hit the velocity card and read of the next nat lines, so I have no
> idea why it would try to read off my last velocity entry as a card. There
> also doesn't seem to be any comments that this bit of code is restricted to
> cp.x or something. But is it?
> Thanks!

Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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