[Pw_forum] CP.x error Warning: card ignored

[Paolo Giannozzi]

Version 5.0.x? Option ion_velocities='from_input' doesn't 
seem to be properly implemented. It should work in v.5.1
(just uploaded)

P.

On Thu, 2014-05-29 at 20:51 +0200, S. Sanchez wrote:
> Dear all,
> 
> I was following one of the CP examples, and I kept getting this error
> in the output:
> 
> Warning: card    H    0.304146E-04 -0.557425E-02 -0.592220E-03 ignored
> 
> 
> Attached you can check my input file. The system is simple enough,
> that I can't clearly see where the error is coming from. That is, 3
> atoms, require 3 rows indicating the "atomic velocities"; or is there
> something else, I am missing?
> 
> 
> Thanks,
> 
> ss
> 
> 
> &CONTROL
>   title = ' Water Molecule ',
>   calculation = 'cp',
>   restart_mode = 'restart',
>   ndr = 52,
>   ndw = 52,
>   nstep  = 400,
>   iprint = 10, 
>   isave  = 100,
>   tstress = .TRUE.,
>   tprnfor = .TRUE.,
>   dt    = 4.0d0,
>   etot_conv_thr = 1.d-9,
>   ekin_conv_thr = 1.d-4,
>   prefix = 'h2o_mol'
>   pseudo_dir = './'
>   outdir = './tmp/'
>   verbosity = 'high'
> /
> 
> &SYSTEM
>   ibrav = 14, 
>   celldm(1) = 10.0, 
>   celldm(2) = 1.0, 
>   celldm(3) = 1.0, 
>   celldm(4) = 0.0, 
>   celldm(5) = 0.0, 
>   celldm(6) = 0.0, 
>   nat  = 3,
>   ntyp = 2,
>   ecutwfc = 70.0,
> /
> 
> &ELECTRONS
>   emass = 300.d0,
>   emass_cutoff = 2.5d0,
>   orthogonalization = 'ortho',
>   electron_dynamics = 'verlet',
>   electron_velocities = 'zero',
> /
> 
> &IONS
>   ion_dynamics = 'verlet',
>   ion_temperature = 'nose',
>   ion_velocities='from_input'
>   tempw = 43.0,
>   fnosep = 70
> /
> 
> ATOMIC_SPECIES
>  O 16.0d0 O.BLYP.UPF 
>  H 1.00d0 H.fpmd.UPF 
> 
> ATOMIC_POSITIONS
>    O    0.500990E+01  0.500990E+01  0.500000E+01
>    H    0.853465E+01  0.446394E+01  0.497662E+01
>    H    0.446381E+01  0.853502E+01  0.497636E+01
> 
> ATOMIC_VELOCITIES
>    O    0.000000E+00  0.000000E+00  0.000000E+00
>    H   -0.557484E-02  0.296845E-04 -0.592517E-03
>    H    0.304146E-04 -0.557425E-02 -0.592220E-03
> 
> 
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