[Pw_forum] CP.x error Warning: card ignored

S. Sanchez lcqsigi at gmail.com
Thu May 29 20:51:31 CEST 2014


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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